Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2006 data_global # Attachment 'Ward_cubebook.cif' #======================================================== # SUBMISSION DETAILS _journal_coden_Cambridge 222 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Stephen P. Argent' 'Harry Adams' 'Lindsay P. Harding' 'Mike Ward' _publ_section_title ; A closed molecular cube and an open book: two different products from assembly of the same metal salt and bridging ligand ; _publ_contact_author ; Prof. Mike Ward Department of Chemistry University of Sheffield SHEFFIELD S3 7HF UK ; _publ_contact_author_fax '0114 2229346' _publ_contact_author_email m.d.ward@sheffield.ac.uk _publ_contact_letter ; This CIF file contains details of the 2 crystal structure in the paper 'A closed molecular cube and an open book...' by S. P. Argent et al, submitted to Dalton Trans. for publication. ; #======================================================== data_imw156m _database_code_depnum_ccdc_archive 'CCDC 287971' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C288 H238 N72 Zn8, 20(C2 H3 N), 16(B F4), C3,' _chemical_formula_sum 'C331 H302 B16 F64 N92 O2 Zn8' _chemical_formula_weight 7512.57 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' Zn Zn 0.2839 1.4301 '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 19.440(3) _cell_length_b 21.855(4) _cell_length_c 23.828(4) _cell_angle_alpha 106.286(3) _cell_angle_beta 105.450(3) _cell_angle_gamma 107.424(3) _cell_volume 8566(3) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 7287 _cell_measurement_theta_min 4.469 _cell_measurement_theta_max 50.611 _exptl_crystal_description BLOCK _exptl_crystal_colour COLOURLESS _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.456 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3844 _exptl_absorpt_coefficient_mu 0.655 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8128 _exptl_absorpt_correction_T_max 0.9081 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Bruker Smart 1000' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 100 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 82470 _diffrn_reflns_av_R_equivalents 0.3223 _diffrn_reflns_av_sigmaI/netI 0.3277 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.21 _diffrn_reflns_theta_max 25.00 _reflns_number_total 30121 _reflns_number_gt 10618 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker saint' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0931P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 30121 _refine_ls_number_parameters 1538 _refine_ls_number_restraints 34 _refine_ls_R_factor_all 0.2378 _refine_ls_R_factor_gt 0.0896 _refine_ls_wR_factor_ref 0.2651 _refine_ls_wR_factor_gt 0.2000 _refine_ls_goodness_of_fit_ref 0.944 _refine_ls_restrained_S_all 0.944 _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 C638 C 0.8413(5) 0.5269(5) 0.6763(4) 0.041(2) Uiso 1 1 d . . . H63A H 0.8513 0.5353 0.6399 0.049 Uiso 1 1 calc R . . H63B H 0.8712 0.5002 0.6889 0.049 Uiso 1 1 calc R . . C634 C 0.8727(5) 0.5968(5) 0.7308(4) 0.035(2) Uiso 1 1 d . . . C538 C 0.4426(5) 0.6181(5) 0.7679(4) 0.039(2) Uiso 1 1 d . . . H53A H 0.4316 0.5752 0.7323 0.046 Uiso 1 1 calc R . . H53B H 0.4999 0.6453 0.7875 0.046 Uiso 1 1 calc R . . Zn1 Zn 0.52075(6) 0.92217(6) 0.67608(5) 0.0331(3) Uani 1 1 d . . . Zn2 Zn 0.73922(6) 0.54159(6) 0.28806(5) 0.0328(3) Uani 1 1 d . . . Zn3 Zn 1.01248(6) 0.87330(6) 0.73123(5) 0.0339(3) Uani 1 1 d . . . Zn4 Zn 0.23468(6) 0.58707(6) 0.23244(5) 0.0343(3) Uani 1 1 d . . . N111 N 0.4817(5) 0.9486(4) 0.7561(3) 0.041(2) Uani 1 1 d . . . C112 C 0.4935(5) 0.9146(5) 0.7937(4) 0.037(2) Uiso 1 1 d . . . C113 C 0.4750(5) 0.9266(5) 0.8473(4) 0.037(2) Uiso 1 1 d . . . H113 H 0.4815 0.9007 0.8729 0.045 Uiso 1 1 calc R . . C114 C 0.4466(6) 0.9779(5) 0.8619(5) 0.049(3) Uiso 1 1 d . . . H114 H 0.4342 0.9877 0.8985 0.059 Uiso 1 1 calc R . . C115 C 0.4364(6) 1.0144(6) 0.8246(5) 0.050(3) Uiso 1 1 d . . . H115 H 0.4172 1.0495 0.8349 0.060 Uiso 1 1 calc R . . C116 C 0.4548(6) 0.9988(6) 0.7709(5) 0.049(3) Uiso 1 1 d . . . H116 H 0.4482 1.0238 0.7445 0.059 Uiso 1 1 calc R . . N121 N 0.5533(4) 0.8643(4) 0.7286(3) 0.034(2) Uani 1 1 d . . . N122 N 0.5891(4) 0.8178(4) 0.7258(3) 0.035(2) Uani 1 1 d . . . C123 C 0.5919(5) 0.7965(5) 0.7739(4) 0.040(2) Uiso 1 1 d . . . H123 H 0.6154 0.7661 0.7827 0.048 Uiso 1 1 calc R . . C124 C 0.5549(5) 0.8263(5) 0.8082(4) 0.040(2) Uiso 1 1 d . . . H124 H 0.5466 0.8200 0.8441 0.047 Uiso 1 1 calc R . . C125 C 0.5325(5) 0.8674(5) 0.7789(4) 0.033(2) Uiso 1 1 d . . . C131 C 0.6347(5) 0.8132(5) 0.6867(4) 0.034(2) Uiso 1 1 d . . . H13A H 0.6053 0.8112 0.6448 0.041 Uiso 1 1 calc R . . H13B H 0.6433 0.7697 0.6799 0.041 Uiso 1 1 calc R . . C132 C 0.7140(5) 0.8759(5) 0.7175(4) 0.032(2) Uiso 1 1 d . . . C133 C 0.7589(5) 0.8866(5) 0.6800(4) 0.032(2) Uiso 1 1 d . . . H133 H 0.7383 0.8559 0.6367 0.038 Uiso 1 1 calc R . . C134 C 0.8301(5) 0.9391(5) 0.7045(4) 0.031(2) Uiso 1 1 d . . . C135 C 0.8617(6) 0.9851(5) 0.7686(4) 0.044(3) Uiso 1 1 d . . . H135 H 0.9118 1.0223 0.7865 0.053 Uiso 1 1 calc R . . C136 C 0.8170(6) 0.9745(5) 0.8052(5) 0.045(3) Uiso 1 1 d . . . H136 H 0.8371 1.0051 0.8483 0.055 Uiso 1 1 calc R . . C137 C 0.7455(6) 0.9211(5) 0.7800(4) 0.042(2) Uiso 1 1 d . . . H137 H 0.7167 0.9149 0.8060 0.050 Uiso 1 1 calc R . . C138 C 0.8748(5) 0.9501(5) 0.6626(4) 0.039(2) Uiso 1 1 d . . . H13C H 0.8699 0.9043 0.6352 0.047 Uiso 1 1 calc R . . H13D H 0.8510 0.9706 0.6348 0.047 Uiso 1 1 calc R . . N141 N 1.0073(4) 0.9710(4) 0.7283(3) 0.035(2) Uani 1 1 d . . . N142 N 0.9566(4) 0.9951(4) 0.6975(3) 0.037(2) Uani 1 1 d . . . C143 C 0.9935(6) 1.0644(5) 0.7143(4) 0.040(2) Uiso 1 1 d . . . H143 H 0.9706 1.0922 0.6989 0.048 Uiso 1 1 calc R . . C144 C 1.0681(6) 1.0887(6) 0.7561(5) 0.046(3) Uiso 1 1 d . . . H144 H 1.1069 1.1350 0.7759 0.056 Uiso 1 1 calc R . . C145 C 1.0735(6) 1.0282(5) 0.7631(4) 0.036(2) Uiso 1 1 d . . . N151 N 1.1304(4) 0.9517(4) 0.7908(3) 0.035(2) Uani 1 1 d . . . C152 C 1.1431(6) 1.0202(5) 0.8012(4) 0.037(2) Uiso 1 1 d . . . C153 C 1.2091(6) 1.0767(6) 0.8449(5) 0.048(3) Uiso 1 1 d . . . H153 H 1.2128 1.1227 0.8519 0.058 Uiso 1 1 calc R . . C154 C 1.2713(6) 1.0649(6) 0.8792(5) 0.054(3) Uiso 1 1 d . . . H154 H 1.3191 1.1023 0.9088 0.064 Uiso 1 1 calc R . . C155 C 1.2591(6) 0.9953(5) 0.8676(5) 0.043(3) Uiso 1 1 d . . . H155 H 1.2992 0.9851 0.8907 0.052 Uiso 1 1 calc R . . C156 C 1.1907(5) 0.9412(5) 0.8235(4) 0.040(2) Uiso 1 1 d . . . H156 H 1.1857 0.8948 0.8158 0.048 Uiso 1 1 calc R . . N211 N 0.9808(5) 0.8835(4) 0.8121(4) 0.041(2) Uani 1 1 d . . . C212 C 0.9067(5) 0.8448(5) 0.8003(4) 0.033(2) Uiso 1 1 d . . . C213 C 0.8776(6) 0.8518(5) 0.8491(4) 0.040(2) Uiso 1 1 d . . . H213 H 0.8246 0.8250 0.8402 0.047 Uiso 1 1 calc R . . C214 C 0.9268(6) 0.8975(6) 0.9092(5) 0.053(3) Uiso 1 1 d . . . H214 H 0.9083 0.9017 0.9425 0.063 Uiso 1 1 calc R . . C215 C 1.0013(6) 0.9369(6) 0.9215(5) 0.053(3) Uiso 1 1 d . . . H215 H 1.0353 0.9694 0.9633 0.064 Uiso 1 1 calc R . . C216 C 1.0279(6) 0.9291(6) 0.8717(5) 0.047(3) Uiso 1 1 d . . . H216 H 1.0805 0.9567 0.8803 0.057 Uiso 1 1 calc R . . N221 N 0.8866(4) 0.8035(4) 0.6904(4) 0.0324(19) Uani 1 1 d . . . N222 N 0.8277(5) 0.7537(4) 0.6349(4) 0.037(2) Uani 1 1 d . . . C223 C 0.7672(6) 0.7183(5) 0.6452(4) 0.038(2) Uiso 1 1 d . . . H223 H 0.7198 0.6818 0.6138 0.045 Uiso 1 1 calc R . . C224 C 0.7849(6) 0.7438(5) 0.7089(4) 0.040(2) Uiso 1 1 d . . . H224 H 0.7527 0.7284 0.7302 0.048 Uiso 1 1 calc R . . C225 C 0.8591(5) 0.7962(5) 0.7362(4) 0.034(2) Uiso 1 1 d . . . C231 C 0.8342(5) 0.7445(5) 0.5739(4) 0.035(2) Uiso 1 1 d . . . H23A H 0.8638 0.7907 0.5751 0.042 Uiso 1 1 calc R . . H23B H 0.7812 0.7255 0.5410 0.042 Uiso 1 1 calc R . . C232 C 0.8738(5) 0.6967(5) 0.5550(4) 0.029(2) Uiso 1 1 d . . . C233 C 0.8885(5) 0.6922(5) 0.4995(4) 0.029(2) Uiso 1 1 d . . . H233 H 0.8735 0.7181 0.4761 0.034 Uiso 1 1 calc R . . C234 C 0.9252(5) 0.6496(5) 0.4789(4) 0.034(2) Uiso 1 1 d . . . C235 C 0.9469(5) 0.6123(5) 0.5133(4) 0.034(2) Uiso 1 1 d . . . H235 H 0.9718 0.5833 0.4990 0.041 Uiso 1 1 calc R . . C236 C 0.9333(5) 0.6162(5) 0.5679(4) 0.036(2) Uiso 1 1 d . . . H236 H 0.9480 0.5898 0.5907 0.044 Uiso 1 1 calc R . . C237 C 0.8972(5) 0.6600(5) 0.5891(4) 0.031(2) Uiso 1 1 d . . . H237 H 0.8888 0.6643 0.6273 0.037 Uiso 1 1 calc R . . C238 C 0.9444(5) 0.6463(5) 0.4210(4) 0.038(2) Uiso 1 1 d . . . H23C H 1.0016 0.6696 0.4346 0.046 Uiso 1 1 calc R . . H23D H 0.9279 0.5968 0.3939 0.046 Uiso 1 1 calc R . . N241 N 0.8288(4) 0.6466(4) 0.3480(3) 0.0326(19) Uani 1 1 d . . . N242 N 0.9074(5) 0.6786(4) 0.3835(3) 0.039(2) Uani 1 1 d . . . C243 C 0.9384(7) 0.7446(6) 0.3865(5) 0.054(3) Uiso 1 1 d . . . H243 H 0.9913 0.7768 0.4088 0.065 Uiso 1 1 calc R . . C244 C 0.8790(6) 0.7556(6) 0.3515(5) 0.052(3) Uiso 1 1 d . . . H244 H 0.8825 0.7968 0.3442 0.062 Uiso 1 1 calc R . . C245 C 0.8129(6) 0.6953(5) 0.3287(4) 0.040(2) Uiso 1 1 d . . . N251 N 0.6881(4) 0.6065(5) 0.2576(3) 0.039(2) Uani 1 1 d . . . C252 C 0.7333(6) 0.6761(6) 0.2857(5) 0.043(3) Uiso 1 1 d . . . C253 C 0.7055(6) 0.7252(6) 0.2733(5) 0.058(3) Uiso 1 1 d . . . H253 H 0.7365 0.7739 0.2944 0.069 Uiso 1 1 calc R . . C254 C 0.6305(7) 0.6987(6) 0.2288(5) 0.058(3) Uiso 1 1 d . . . H254 H 0.6097 0.7304 0.2196 0.070 Uiso 1 1 calc R . . C255 C 0.5868(6) 0.6317(6) 0.1988(5) 0.052(3) Uiso 1 1 d . . . H255 H 0.5367 0.6159 0.1670 0.062 Uiso 1 1 calc R . . C256 C 0.6143(6) 0.5833(6) 0.2137(4) 0.042(2) Uiso 1 1 d . . . H256 H 0.5818 0.5348 0.1935 0.050 Uiso 1 1 calc R . . N311 N 0.7951(4) 0.4866(4) 0.3284(3) 0.034(2) Uani 1 1 d . . . C312 C 0.7839(5) 0.4769(5) 0.3794(4) 0.031(2) Uiso 1 1 d . . . C313 C 0.8223(5) 0.4449(5) 0.4106(4) 0.040(2) Uiso 1 1 d . . . H313 H 0.8134 0.4386 0.4463 0.047 Uiso 1 1 calc R . . C314 C 0.8732(6) 0.4222(5) 0.3900(5) 0.047(3) Uiso 1 1 d . . . H314 H 0.9000 0.4003 0.4114 0.056 Uiso 1 1 calc R . . C315 C 0.8850(6) 0.4315(5) 0.3386(4) 0.041(2) Uiso 1 1 d . . . H315 H 0.9210 0.4170 0.3244 0.049 Uiso 1 1 calc R . . C316 C 0.8442(5) 0.4622(5) 0.3068(4) 0.038(2) Uiso 1 1 d . . . H316 H 0.8505 0.4662 0.2697 0.045 Uiso 1 1 calc R . . N321 N 0.6942(4) 0.5322(4) 0.3642(3) 0.0307(19) Uani 1 1 d . . . N322 N 0.6526(4) 0.5562(4) 0.3969(3) 0.035(2) Uani 1 1 d . . . C323 C 0.6623(5) 0.5422(5) 0.4489(4) 0.036(2) Uiso 1 1 d . . . H323 H 0.6385 0.5531 0.4781 0.043 Uiso 1 1 calc R . . C324 C 0.7133(5) 0.5088(5) 0.4529(4) 0.034(2) Uiso 1 1 d . . . H324 H 0.7317 0.4924 0.4844 0.040 Uiso 1 1 calc R . . C325 C 0.7307(5) 0.5053(5) 0.3987(4) 0.032(2) Uiso 1 1 d . . . C331 C 0.5990(5) 0.5863(5) 0.3726(4) 0.031(2) Uiso 1 1 d . . . H33A H 0.6229 0.6160 0.3524 0.038 Uiso 1 1 calc R . . H33B H 0.5927 0.6167 0.4087 0.038 Uiso 1 1 calc R . . C332 C 0.5194(5) 0.5330(5) 0.3253(4) 0.027(2) Uiso 1 1 d . . . C333 C 0.4821(5) 0.5451(5) 0.2743(4) 0.030(2) Uiso 1 1 d . . . H333 H 0.5072 0.5867 0.2695 0.036 Uiso 1 1 calc R . . C334 C 0.4074(5) 0.4971(5) 0.2291(4) 0.031(2) Uiso 1 1 d . . . C335 C 0.3721(5) 0.4362(5) 0.2354(4) 0.037(2) Uiso 1 1 d . . . H335 H 0.3235 0.4019 0.2039 0.044 Uiso 1 1 calc R . . C336 C 0.4077(5) 0.4250(5) 0.2877(4) 0.040(2) Uiso 1 1 d . . . H336 H 0.3817 0.3841 0.2932 0.047 Uiso 1 1 calc R . . C337 C 0.4817(5) 0.4732(5) 0.3330(4) 0.033(2) Uiso 1 1 d . . . H337 H 0.5057 0.4648 0.3687 0.040 Uiso 1 1 calc R . . C338 C 0.3732(5) 0.5138(5) 0.1734(4) 0.036(2) Uiso 1 1 d . . . H33C H 0.3874 0.5647 0.1884 0.043 Uiso 1 1 calc R . . H33D H 0.3974 0.5018 0.1425 0.043 Uiso 1 1 calc R . . N341 N 0.2390(4) 0.4965(4) 0.1670(3) 0.038(2) Uani 1 1 d . . . N342 N 0.2887(4) 0.4778(4) 0.1408(3) 0.037(2) Uani 1 1 d . . . C343 C 0.2484(6) 0.4225(5) 0.0836(5) 0.041(2) Uiso 1 1 d . . . H343 H 0.2703 0.4009 0.0570 0.049 Uiso 1 1 calc R . . C344 C 0.1699(6) 0.4039(5) 0.0718(4) 0.041(2) Uiso 1 1 d . . . H344 H 0.1270 0.3673 0.0359 0.049 Uiso 1 1 calc R . . C345 C 0.1674(5) 0.4514(5) 0.1249(4) 0.026(2) Uiso 1 1 d . . . N351 N 0.1171(4) 0.5135(4) 0.1907(3) 0.034(2) Uani 1 1 d . . . C352 C 0.0993(5) 0.4546(5) 0.1393(4) 0.030(2) Uiso 1 1 d . . . C353 C 0.0254(5) 0.4034(5) 0.1066(4) 0.039(2) Uiso 1 1 d . . . H353 H 0.0152 0.3634 0.0715 0.046 Uiso 1 1 calc R . . C354 C -0.0348(6) 0.4106(5) 0.1255(4) 0.038(2) Uiso 1 1 d . . . H354 H -0.0865 0.3757 0.1039 0.045 Uiso 1 1 calc R . . C355 C -0.0167(6) 0.4706(5) 0.1770(4) 0.041(2) Uiso 1 1 d . . . H355 H -0.0565 0.4770 0.1908 0.049 Uiso 1 1 calc R . . C356 C 0.0561(5) 0.5191(5) 0.2071(4) 0.035(2) Uiso 1 1 d . . . H356 H 0.0663 0.5596 0.2417 0.042 Uiso 1 1 calc R . . N411 N 0.2116(4) 0.6228(4) 0.1545(3) 0.035(2) Uani 1 1 d . . . C412 C 0.1726(5) 0.6651(5) 0.1587(4) 0.032(2) Uiso 1 1 d . . . C413 C 0.1492(5) 0.6885(5) 0.1116(4) 0.037(2) Uiso 1 1 d . . . H413 H 0.1213 0.7174 0.1158 0.045 Uiso 1 1 calc R . . C414 C 0.1665(5) 0.6699(5) 0.0589(4) 0.043(3) Uiso 1 1 d . . . H414 H 0.1514 0.6860 0.0264 0.052 Uiso 1 1 calc R . . C415 C 0.2071(5) 0.6261(5) 0.0540(4) 0.042(2) Uiso 1 1 d . . . H415 H 0.2199 0.6118 0.0181 0.050 Uiso 1 1 calc R . . C416 C 0.2278(5) 0.6047(5) 0.1025(4) 0.039(2) Uiso 1 1 d . . . H416 H 0.2552 0.5753 0.0990 0.047 Uiso 1 1 calc R . . N421 N 0.1984(4) 0.6723(4) 0.2660(3) 0.035(2) Uani 1 1 d . . . N422 N 0.1762(4) 0.6976(4) 0.3140(3) 0.037(2) Uani 1 1 d . . . C423 C 0.1253(6) 0.7268(5) 0.2964(4) 0.042(2) Uiso 1 1 d . . . H423 H 0.1030 0.7491 0.3222 0.051 Uiso 1 1 calc R . . C424 C 0.1122(6) 0.7180(5) 0.2342(4) 0.041(2) Uiso 1 1 d . . . H424 H 0.0786 0.7317 0.2084 0.050 Uiso 1 1 calc R . . C425 C 0.1593(5) 0.6844(5) 0.2172(4) 0.032(2) Uiso 1 1 d . . . C431 C 0.2200(5) 0.7074(5) 0.3781(4) 0.041(2) Uiso 1 1 d . . . H43A H 0.2282 0.6646 0.3771 0.049 Uiso 1 1 calc R . . H43B H 0.1889 0.7145 0.4042 0.049 Uiso 1 1 calc R . . C432 C 0.2980(5) 0.7686(5) 0.4084(4) 0.032(2) Uiso 1 1 d . . . C433 C 0.3636(5) 0.7629(5) 0.4438(4) 0.032(2) Uiso 1 1 d . . . H433 H 0.3588 0.7193 0.4463 0.038 Uiso 1 1 calc R . . C434 C 0.4351(5) 0.8183(5) 0.4752(4) 0.028(2) Uiso 1 1 d . . . C435 C 0.4443(6) 0.8830(5) 0.4724(4) 0.037(2) Uiso 1 1 d . . . H435 H 0.4931 0.9219 0.4949 0.045 Uiso 1 1 calc R . . C436 C 0.3791(5) 0.8887(5) 0.4353(4) 0.041(2) Uiso 1 1 d . . . H436 H 0.3843 0.9319 0.4316 0.050 Uiso 1 1 calc R . . C437 C 0.3080(5) 0.8334(5) 0.4044(4) 0.037(2) Uiso 1 1 d . . . H437 H 0.2647 0.8388 0.3797 0.044 Uiso 1 1 calc R . . C438 C 0.5043(5) 0.8080(5) 0.5148(4) 0.038(2) Uiso 1 1 d . . . H43C H 0.4878 0.7856 0.5425 0.046 Uiso 1 1 calc R . . H43D H 0.5184 0.7761 0.4860 0.046 Uiso 1 1 calc R . . N441 N 0.5824(4) 0.9143(4) 0.6115(3) 0.0316(19) Uani 1 1 d . . . N442 N 0.5726(4) 0.8724(4) 0.5536(3) 0.035(2) Uani 1 1 d . . . C443 C 0.6324(5) 0.9033(5) 0.5377(4) 0.037(2) Uiso 1 1 d . . . H443 H 0.6379 0.8845 0.4989 0.044 Uiso 1 1 calc R . . C444 C 0.6822(5) 0.9643(5) 0.5853(4) 0.035(2) Uiso 1 1 d . . . H444 H 0.7291 0.9965 0.5874 0.042 Uiso 1 1 calc R . . C445 C 0.6494(5) 0.9700(5) 0.6313(4) 0.031(2) Uiso 1 1 d . . . N451 N 0.6320(4) 1.0096(4) 0.7279(3) 0.037(2) Uani 1 1 d . . . C452 C 0.6790(5) 1.0223(5) 0.6953(4) 0.036(2) Uiso 1 1 d . . . C453 C 0.7508(6) 1.0760(5) 0.7213(5) 0.047(3) Uiso 1 1 d . . . H453 H 0.7808 1.0831 0.6963 0.056 Uiso 1 1 calc R . . C454 C 0.7801(7) 1.1204(6) 0.7850(5) 0.058(3) Uiso 1 1 d . . . H454 H 0.8302 1.1578 0.8042 0.069 Uiso 1 1 calc R . . C455 C 0.7335(6) 1.1083(6) 0.8196(5) 0.057(3) Uiso 1 1 d . . . H455 H 0.7513 1.1370 0.8631 0.068 Uiso 1 1 calc R . . C456 C 0.6609(6) 1.0535(6) 0.7891(5) 0.052(3) Uiso 1 1 d . . . H456 H 0.6291 1.0462 0.8129 0.062 Uiso 1 1 calc R . . N511 N 0.4598(4) 0.9740(4) 0.6323(3) 0.038(2) Uani 1 1 d . . . C512 C 0.3856(5) 0.9379(5) 0.5979(4) 0.030(2) Uiso 1 1 d . . . C513 C 0.3344(6) 0.9670(5) 0.5725(4) 0.043(3) Uiso 1 1 d . . . H513 H 0.2805 0.9396 0.5478 0.052 Uiso 1 1 calc R . . C514 C 0.3681(6) 1.0375(6) 0.5861(5) 0.054(3) Uiso 1 1 d . . . H514 H 0.3360 1.0593 0.5709 0.065 Uiso 1 1 calc R . . C515 C 0.4433(6) 1.0756(6) 0.6194(5) 0.058(3) Uiso 1 1 d . . . H515 H 0.4652 1.1237 0.6273 0.070 Uiso 1 1 calc R . . C516 C 0.4909(6) 1.0430(6) 0.6434(5) 0.049(3) Uiso 1 1 d . . . H516 H 0.5451 1.0698 0.6676 0.059 Uiso 1 1 calc R . . N521 N 0.4060(4) 0.8369(4) 0.6103(3) 0.033(2) Uani 1 1 d . . . N522 N 0.3545(5) 0.8628(6) 0.5847(4) 0.067(3) Uani 1 1 d . . . C523 C 0.2813(6) 0.8089(6) 0.5484(5) 0.046(3) Uiso 1 1 d . . . H523 H 0.2355 0.8124 0.5255 0.055 Uiso 1 1 calc R . . C524 C 0.2886(6) 0.7502(6) 0.5522(4) 0.047(3) Uiso 1 1 d . . . H524 H 0.2482 0.7046 0.5326 0.056 Uiso 1 1 calc R . . C525 C 0.3628(5) 0.7681(4) 0.5887(4) 0.0184(18) Uiso 1 1 d . . . C531 C 0.3951(5) 0.7228(5) 0.6081(4) 0.040(2) Uiso 1 1 d . . . H531 H 0.4213 0.7008 0.5865 0.048 Uiso 1 1 calc R . . C532 C 0.3840(5) 0.7131(5) 0.6657(4) 0.032(2) Uiso 1 1 d . . . C533 C 0.4119(5) 0.6697(5) 0.6881(4) 0.034(2) Uiso 1 1 d . . . H533 H 0.4365 0.6458 0.6662 0.041 Uiso 1 1 calc R . . C534 C 0.4048(5) 0.6603(5) 0.7424(4) 0.038(2) Uiso 1 1 d . . . C535 C 0.3658(5) 0.6951(5) 0.7731(5) 0.042(2) Uiso 1 1 d . . . H535 H 0.3596 0.6894 0.8098 0.050 Uiso 1 1 calc R . . C536 C 0.3371(6) 0.7368(5) 0.7497(4) 0.041(2) Uiso 1 1 d . . . H536 H 0.3108 0.7594 0.7706 0.049 Uiso 1 1 calc R . . C537 C 0.3453(5) 0.7471(5) 0.6966(4) 0.038(2) Uiso 1 1 d . . . H537 H 0.3252 0.7764 0.6813 0.046 Uiso 1 1 calc R . . N541 N 0.6560(5) 0.4524(4) 0.2050(4) 0.039(2) Uani 1 1 d . . . N542 N 0.5842(5) 0.4013(4) 0.1853(4) 0.040(2) Uani 1 1 d . . . C543 C 0.5521(6) 0.3652(6) 0.1214(5) 0.046(3) Uiso 1 1 d . . . H543 H 0.5031 0.3268 0.0972 0.056 Uiso 1 1 calc R . . C544 C 0.6052(5) 0.3958(5) 0.0994(5) 0.041(2) Uiso 1 1 d . . . H544 H 0.5997 0.3831 0.0564 0.050 Uiso 1 1 calc R . . C545 C 0.6676(5) 0.4481(5) 0.1504(4) 0.032(2) Uiso 1 1 d . . . N551 N 0.7926(5) 0.5431(4) 0.2147(4) 0.037(2) Uani 1 1 d . . . C552 C 0.7419(5) 0.4968(5) 0.1555(4) 0.032(2) Uiso 1 1 d . . . C553 C 0.7592(6) 0.4977(5) 0.1029(5) 0.041(2) Uiso 1 1 d . . . H553 H 0.7233 0.4658 0.0615 0.050 Uiso 1 1 calc R . . C554 C 0.8299(6) 0.5462(5) 0.1121(5) 0.045(3) Uiso 1 1 d . . . H554 H 0.8426 0.5478 0.0766 0.054 Uiso 1 1 calc R . . C555 C 0.8820(6) 0.5921(6) 0.1712(5) 0.048(3) Uiso 1 1 d . . . H555 H 0.9311 0.6249 0.1774 0.057 Uiso 1 1 calc R . . C556 C 0.8609(6) 0.5893(5) 0.2232(5) 0.041(2) Uiso 1 1 d . . . H556 H 0.8961 0.6211 0.2649 0.049 Uiso 1 1 calc R . . N611 N 1.0355(4) 0.8526(4) 0.6458(3) 0.038(2) Uani 1 1 d . . . C612 C 1.0733(5) 0.8090(5) 0.6386(4) 0.034(2) Uiso 1 1 d . . . C613 C 1.0982(5) 0.7956(5) 0.5876(4) 0.035(2) Uiso 1 1 d . . . H613 H 1.1242 0.7652 0.5824 0.042 Uiso 1 1 calc R . . C614 C 1.0850(5) 0.8262(5) 0.5463(5) 0.042(2) Uiso 1 1 d . . . H614 H 1.1016 0.8168 0.5119 0.050 Uiso 1 1 calc R . . C615 C 1.0473(5) 0.8715(5) 0.5531(4) 0.041(2) Uiso 1 1 d . . . H615 H 1.0381 0.8939 0.5247 0.049 Uiso 1 1 calc R . . C616 C 1.0237(6) 0.8820(5) 0.6049(5) 0.046(3) Uiso 1 1 d . . . H616 H 0.9976 0.9122 0.6107 0.055 Uiso 1 1 calc R . . N621 N 1.0576(4) 0.7915(4) 0.7305(3) 0.034(2) Uani 1 1 d . . . N622 N 1.0861(5) 0.7631(4) 0.7700(4) 0.042(2) Uani 1 1 d . . . C623 C 1.1316(6) 0.7324(5) 0.7485(5) 0.047(3) Uiso 1 1 d . . . H623 H 1.1562 0.7075 0.7671 0.057 Uiso 1 1 calc R . . C624 C 1.1353(5) 0.7438(5) 0.6971(4) 0.039(2) Uiso 1 1 d . . . H624 H 1.1638 0.7298 0.6730 0.046 Uiso 1 1 calc R . . C625 C 1.0881(5) 0.7810(5) 0.6852(4) 0.028(2) Uiso 1 1 d . . . C631 C 1.0617(5) 0.7591(5) 0.8218(4) 0.041(2) Uiso 1 1 d . . . H63C H 1.0656 0.8056 0.8465 0.050 Uiso 1 1 calc R . . H63D H 1.0982 0.7473 0.8501 0.050 Uiso 1 1 calc R . . C632 C 0.9811(5) 0.7074(5) 0.8019(4) 0.035(2) Uiso 1 1 d . . . C633 C 0.9465(6) 0.6434(5) 0.7490(4) 0.040(2) Uiso 1 1 d . . . H633 H 0.9764 0.6326 0.7251 0.048 Uiso 1 1 calc R . . C635 C 0.8272(5) 0.6125(5) 0.7651(4) 0.036(2) Uiso 1 1 d . . . H635 H 0.7749 0.5809 0.7527 0.043 Uiso 1 1 calc R . . C636 C 0.8600(6) 0.6750(5) 0.8174(5) 0.044(3) Uiso 1 1 d . . . H636 H 0.8291 0.6863 0.8401 0.053 Uiso 1 1 calc R . . C637 C 0.9354(6) 0.7205(5) 0.8370(5) 0.043(3) Uiso 1 1 d . . . H637 H 0.9572 0.7614 0.8746 0.051 Uiso 1 1 calc R . . N641 N 0.2678(4) 0.5607(4) 0.3180(3) 0.039(2) Uani 1 1 d . . . N642 N 0.2407(5) 0.5158(4) 0.3448(3) 0.042(2) Uani 1 1 d . . . C643 C 0.3002(6) 0.5159(5) 0.3899(5) 0.044(3) Uiso 1 1 d . . . H643 H 0.2952 0.4880 0.4140 0.053 Uiso 1 1 calc R . . C644 C 0.3683(6) 0.5627(5) 0.3950(5) 0.046(3) Uiso 1 1 d . . . H644 H 0.4196 0.5747 0.4232 0.056 Uiso 1 1 calc R . . C645 C 0.3457(5) 0.5895(5) 0.3488(4) 0.035(2) Uiso 1 1 d . . . N651 N 0.3544(5) 0.6489(4) 0.2792(3) 0.041(2) Uani 1 1 d . . . C652 C 0.3924(5) 0.6415(5) 0.3312(4) 0.033(2) Uiso 1 1 d . . . C653 C 0.4722(6) 0.6795(5) 0.3648(5) 0.042(2) Uiso 1 1 d . . . H653 H 0.4984 0.6735 0.4014 0.050 Uiso 1 1 calc R . . C654 C 0.5129(6) 0.7259(5) 0.3443(5) 0.048(3) Uiso 1 1 d . . . H654 H 0.5674 0.7524 0.3669 0.057 Uiso 1 1 calc R . . C655 C 0.4748(6) 0.7339(5) 0.2911(5) 0.048(3) Uiso 1 1 d . . . H655 H 0.5023 0.7649 0.2758 0.058 Uiso 1 1 calc R . . C656 C 0.3949(6) 0.6954(5) 0.2605(5) 0.043(3) Uiso 1 1 d . . . H656 H 0.3676 0.7020 0.2247 0.051 Uiso 1 1 calc R . . B10 B 0.4689(8) 0.3687(7) 0.4474(6) 0.048(3) Uani 1 1 d D . . F11 F 0.4109(7) 0.3544(6) 0.3920(5) 0.075(3) Uiso 0.617(11) 1 d PDU A 1 F11' F 0.4411(12) 0.3436(9) 0.3799(6) 0.073(5) Uiso 0.383(11) 1 d PDU A 2 F12 F 0.4787(5) 0.3122(4) 0.4544(4) 0.097(3) Uani 1 1 d . A . F13 F 0.5376(4) 0.4206(4) 0.4611(4) 0.095(2) Uani 1 1 d . A . F14 F 0.4499(7) 0.3939(6) 0.4996(5) 0.066(3) Uiso 0.617(11) 1 d PDU A 1 F14' F 0.4106(10) 0.3861(9) 0.4586(10) 0.074(4) Uiso 0.383(11) 1 d PDU A 2 B20 B 0.6001(7) 0.3875(8) 0.9307(6) 0.041(3) Uani 1 1 d . . . F21 F 0.5768(4) 0.3477(3) 0.8662(3) 0.0617(18) Uani 1 1 d . . . F22 F 0.6583(4) 0.4514(3) 0.9480(3) 0.0592(17) Uani 1 1 d . . . F23 F 0.6269(4) 0.3522(3) 0.9654(3) 0.0593(18) Uani 1 1 d . . . F24 F 0.5373(4) 0.3965(4) 0.9423(3) 0.075(2) Uani 1 1 d . . . B30 B 0.8683(8) 0.1055(7) 0.5787(6) 0.046(3) Uani 1 1 d . . . F31 F 0.8590(4) 0.1051(4) 0.6339(3) 0.067(2) Uani 1 1 d . . . F32 F 0.8122(4) 0.0456(4) 0.5289(3) 0.076(2) Uani 1 1 d . . . F33 F 0.8616(3) 0.1643(3) 0.5699(3) 0.0537(17) Uani 1 1 d . . . F34 F 0.9414(3) 0.1074(3) 0.5821(3) 0.0581(17) Uani 1 1 d . . . B40 B 0.8491(12) 0.1865(10) -0.0011(8) 0.082(5) Uani 1 1 d D . . F41 F 0.8830(11) 0.1468(8) 0.0227(7) 0.092(4) Uiso 0.59(3) 1 d PDU B 1 F41' F 0.8535(15) 0.1398(10) 0.0299(9) 0.083(5) Uiso 0.41(3) 1 d PDU B 2 F42 F 0.8791(5) 0.1913(5) -0.0459(4) 0.122(3) Uani 1 1 d . B . F43 F 0.7665(5) 0.1587(5) -0.0316(3) 0.103(3) Uani 1 1 d . B . F44 F 0.8590(11) 0.2482(7) 0.0440(5) 0.071(4) Uiso 0.59(3) 1 d PDU B 1 F44' F 0.8934(15) 0.2524(8) 0.0430(8) 0.076(4) Uiso 0.41(3) 1 d PDU B 2 B50 B 0.2788(9) 0.2023(8) 0.5341(6) 0.056(4) Uani 1 1 d . . . F51 F 0.2311(4) 0.1570(4) 0.4739(3) 0.083(2) Uani 1 1 d . . . F52 F 0.3021(3) 0.1658(3) 0.5696(2) 0.0510(16) Uani 1 1 d . . . F53 F 0.2520(4) 0.2464(4) 0.5629(3) 0.092(3) Uani 1 1 d . . . F54 F 0.3467(5) 0.2443(4) 0.5291(4) 0.097(3) Uani 1 1 d . . . B60 B 0.8936(7) 0.4107(6) 0.5654(5) 0.035(3) Uani 1 1 d . . . F61 F 0.9226(4) 0.4182(4) 0.6274(3) 0.0652(19) Uani 1 1 d . . . F62 F 0.8838(3) 0.3459(3) 0.5253(3) 0.0675(19) Uani 1 1 d . . . F63 F 0.8187(3) 0.4132(3) 0.5503(2) 0.0536(17) Uani 1 1 d . . . F64 F 0.9430(3) 0.4623(3) 0.5547(3) 0.0625(18) Uani 1 1 d . . . B70 B 0.4659(8) 0.1531(9) 0.0215(7) 0.056(4) Uani 1 1 d . . . F71 F 0.4308(4) 0.0806(4) 0.0064(4) 0.092(2) Uani 1 1 d . . . F72 F 0.4840(5) 0.1597(5) -0.0290(3) 0.102(3) Uani 1 1 d . . . F73 F 0.5314(4) 0.1801(4) 0.0738(3) 0.074(2) Uani 1 1 d . . . F74 F 0.4147(4) 0.1806(4) 0.0309(3) 0.092(2) Uani 1 1 d . . . B80 B 0.8106(14) 0.7166(11) 0.1192(12) 0.113(7) Uani 1 1 d D . . F81 F 0.7753(7) 0.6908(8) 0.1551(5) 0.181(6) Uani 1 1 d . C . F82 F 0.7906(6) 0.6670(4) 0.0634(4) 0.117(3) Uani 1 1 d . C . F83 F 0.7751(11) 0.7628(9) 0.1237(9) 0.100(5) Uiso 0.489(16) 1 d PDU C 1 F83' F 0.8082(10) 0.7755(8) 0.1044(8) 0.094(4) Uiso 0.511(16) 1 d PDU C 2 F84 F 0.8963(9) 0.7410(10) 0.1397(11) 0.112(5) Uiso 0.489(16) 1 d PDU C 1 F84' F 0.8874(10) 0.7439(10) 0.1698(9) 0.110(5) Uiso 0.511(16) 1 d PDU C 2 N1 N 0.166(2) 0.0798(18) 0.6496(16) 0.159(9) Uiso 0.499(16) 1 d PDU D 1 C2 C 0.138(3) 0.069(2) 0.5935(19) 0.103(7) Uiso 0.499(16) 1 d PDU D 1 C3 C 0.1214(17) 0.0774(15) 0.5287(14) 0.077(6) Uiso 0.499(16) 1 d PDU D 1 H3A H 0.1710 0.0973 0.5242 0.115 Uiso 0.499(16) 1 calc PR D 1 H3B H 0.0941 0.1084 0.5273 0.115 Uiso 0.499(16) 1 calc PR D 1 H3C H 0.0889 0.0316 0.4941 0.115 Uiso 0.499(16) 1 calc PR D 1 N1' N 0.081(2) 0.0436(17) 0.6035(16) 0.152(9) Uiso 0.501(16) 1 d PDU D 2 C2' C 0.104(2) 0.057(2) 0.5622(16) 0.102(7) Uiso 0.501(16) 1 d PDU D 2 C3' C 0.0861(17) 0.0456(16) 0.4909(13) 0.079(6) Uiso 0.501(16) 1 d PDU D 2 H3'A H 0.1347 0.0688 0.4863 0.118 Uiso 0.501(16) 1 calc PR D 2 H3'B H 0.0489 0.0654 0.4772 0.118 Uiso 0.501(16) 1 calc PR D 2 H3'C H 0.0639 -0.0044 0.4647 0.118 Uiso 0.501(16) 1 calc PR D 2 N11 N 0.2750(9) 0.8901(8) 0.6991(7) 0.147(5) Uiso 1 1 d . . . C12 C 0.2574(9) 0.9418(9) 0.6961(7) 0.096(5) Uiso 1 1 d . . . C13 C 0.2452(8) 0.9955(8) 0.6913(6) 0.095(5) Uiso 1 1 d . . . H13E H 0.2064 1.0014 0.7090 0.142 Uiso 1 1 calc R . . H13F H 0.2258 0.9886 0.6466 0.142 Uiso 1 1 calc R . . H13G H 0.2941 1.0373 0.7146 0.142 Uiso 1 1 calc R . . N21 N 0.7239(8) 0.1544(7) 0.1180(6) 0.118(5) Uani 1 1 d D . . C22 C 0.6768(8) 0.1235(7) 0.0686(6) 0.070(4) Uani 1 1 d D . . C23 C 0.6187(7) 0.0849(7) 0.0027(5) 0.083(4) Uani 1 1 d D . . H23E H 0.5849 0.1093 -0.0062 0.125 Uiso 1 1 calc R . . H23F H 0.5870 0.0378 -0.0027 0.125 Uiso 1 1 calc R . . H23G H 0.6458 0.0820 -0.0267 0.125 Uiso 1 1 calc R . . N31 N 0.8080(6) 0.3601(5) 0.1654(4) 0.059(3) Uani 1 1 d D . . C32 C 0.7593(6) 0.3246(6) 0.1174(5) 0.048(3) Uani 1 1 d D . . C33 C 0.6964(6) 0.2775(6) 0.0562(5) 0.066(4) Uani 1 1 d D . . H33E H 0.7144 0.2458 0.0321 0.099 Uiso 1 1 calc R . . H33F H 0.6813 0.3047 0.0326 0.099 Uiso 1 1 calc R . . H33G H 0.6513 0.2503 0.0629 0.099 Uiso 1 1 calc R . . N41 N 0.4003(7) 0.1591(7) 0.8146(6) 0.101(4) Uiso 1 1 d . . . C42 C 0.4022(8) 0.1998(8) 0.8598(7) 0.092(4) Uiso 1 1 d . . . C43 C 0.3991(9) 0.2509(8) 0.9131(7) 0.108(5) Uiso 1 1 d . . . H43E H 0.4451 0.2947 0.9299 0.162 Uiso 1 1 calc R . . H43F H 0.3982 0.2329 0.9464 0.162 Uiso 1 1 calc R . . H43G H 0.3518 0.2590 0.8986 0.162 Uiso 1 1 calc R . . N51 N 0.286(8) 0.011(7) 0.051(7) 0.37(8) Uiso 0.33(5) 1 d PD E 1 C52 C 0.253(4) 0.045(3) 0.041(3) 0.12(3) Uiso 0.33(5) 1 d PD E 1 C53 C 0.191(4) 0.067(4) 0.015(4) 0.12(2) Uiso 0.33(5) 1 d PD E 1 H53C H 0.2124 0.1178 0.0296 0.175 Uiso 0.33(5) 1 calc PR E 1 H53D H 0.1494 0.0519 0.0308 0.175 Uiso 0.33(5) 1 calc PR E 1 H53E H 0.1694 0.0457 -0.0310 0.175 Uiso 0.33(5) 1 calc PR E 1 N51' N 0.1777(12) 0.0733(11) -0.0056(10) 0.082(8) Uiso 0.67(5) 1 d PD E 2 C52' C 0.2209(11) 0.0511(10) 0.0163(9) 0.052(8) Uiso 0.67(5) 1 d PD E 2 C53' C 0.2738(14) 0.0193(13) 0.0411(12) 0.070(8) Uiso 0.67(5) 1 d PD E 2 H53F H 0.2490 -0.0113 0.0595 0.106 Uiso 0.67(5) 1 calc PR E 2 H53G H 0.3231 0.0563 0.0736 0.106 Uiso 0.67(5) 1 calc PR E 2 H53H H 0.2841 -0.0078 0.0064 0.106 Uiso 0.67(5) 1 calc PR E 2 N61 N 0.0967(9) 0.2263(9) 1.0253(8) 0.145(6) Uiso 1 1 d . . . C62 C 0.0580(14) 0.1867(13) 0.9707(12) 0.161(8) Uiso 1 1 d . . . C63 C 0.0231(17) 0.1340(15) 0.9116(13) 0.268(14) Uiso 1 1 d . . . H63E H 0.0073 0.1527 0.8798 0.402 Uiso 1 1 calc R . . H63F H -0.0230 0.0978 0.9095 0.402 Uiso 1 1 calc R . . H63G H 0.0600 0.1140 0.9034 0.402 Uiso 1 1 calc R . . N71 N 0.4359(14) 0.4303(15) 0.0669(8) 0.056(4) Uiso 0.63(4) 1 d PDU F 1 N71' N 0.405(3) 0.399(2) 0.0493(19) 0.057(5) Uiso 0.37(4) 1 d PDU F 2 C72 C 0.4106(8) 0.4270(7) 0.0157(6) 0.070(4) Uani 1 1 d D . . C73 C 0.3925(7) 0.4373(6) -0.0431(5) 0.061(3) Uani 1 1 d . F . H73A H 0.4226 0.4211 -0.0663 0.091 Uiso 1 1 calc R . . H73B H 0.4060 0.4870 -0.0339 0.091 Uiso 1 1 calc R . . H73C H 0.3366 0.4109 -0.0689 0.091 Uiso 1 1 calc R . . N81 N 0.620(2) 0.1878(16) 0.7843(13) 0.084(6) Uiso 0.49(4) 1 d PDU G 1 N81' N 0.577(2) 0.1669(15) 0.7721(9) 0.080(6) Uiso 0.51(4) 1 d PDU G 2 C82 C 0.6010(10) 0.1834(7) 0.8258(7) 0.085(5) Uani 1 1 d D . . C83 C 0.6043(8) 0.1958(7) 0.8915(6) 0.090(5) Uani 1 1 d . G . H83A H 0.5512 0.1762 0.8903 0.135 Uiso 1 1 calc R . . H83B H 0.6284 0.2460 0.9171 0.135 Uiso 1 1 calc R . . H83C H 0.6352 0.1733 0.9102 0.135 Uiso 1 1 calc R . . N91 N 0.2920(6) 0.2604(6) 0.1476(6) 0.072(3) Uani 1 1 d . . . C92 C 0.2910(8) 0.2569(7) 0.0994(7) 0.067(4) Uani 1 1 d . . . C93 C 0.2849(8) 0.2505(7) 0.0346(7) 0.092(5) Uani 1 1 d . . . H93A H 0.2945 0.2100 0.0143 0.139 Uiso 1 1 calc R . . H93B H 0.3236 0.2928 0.0367 0.139 Uiso 1 1 calc R . . H93C H 0.2324 0.2445 0.0099 0.139 Uiso 1 1 calc R . . O1 O 0.9833(7) 0.7022(9) 0.0916(6) 0.196(7) Uani 1 1 d . . . C5 C 0.9726(8) 0.5370(7) 0.0328(6) 0.087(4) Uiso 1 1 d . . . C6 C 1.0000 0.5000 0.0000 0.135(9) Uiso 1 2 d S . . 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 0.0397(7) 0.0423(8) 0.0331(7) 0.0200(6) 0.0221(6) 0.0248(6) Zn2 0.0358(7) 0.0454(8) 0.0338(7) 0.0219(6) 0.0201(6) 0.0258(7) Zn3 0.0407(7) 0.0465(8) 0.0343(7) 0.0231(6) 0.0240(6) 0.0280(7) Zn4 0.0364(7) 0.0449(8) 0.0316(6) 0.0185(6) 0.0166(6) 0.0230(7) N111 0.054(6) 0.062(6) 0.034(5) 0.030(5) 0.029(4) 0.037(5) N121 0.040(5) 0.047(6) 0.025(4) 0.017(4) 0.015(4) 0.024(5) N122 0.041(5) 0.044(6) 0.046(5) 0.027(4) 0.025(4) 0.032(5) N141 0.033(5) 0.043(6) 0.037(5) 0.015(4) 0.018(4) 0.023(5) N142 0.030(5) 0.048(6) 0.043(5) 0.025(5) 0.011(4) 0.023(5) N151 0.051(5) 0.034(5) 0.033(5) 0.016(4) 0.023(4) 0.026(5) N211 0.048(6) 0.038(6) 0.038(5) 0.014(5) 0.014(4) 0.022(5) N221 0.036(5) 0.042(6) 0.039(5) 0.026(5) 0.023(4) 0.024(5) N222 0.047(5) 0.046(6) 0.046(5) 0.026(5) 0.031(5) 0.035(5) N241 0.034(5) 0.047(6) 0.029(4) 0.018(4) 0.019(4) 0.023(5) N242 0.045(6) 0.048(6) 0.030(5) 0.017(4) 0.022(4) 0.019(5) N251 0.042(5) 0.068(7) 0.026(4) 0.025(5) 0.024(4) 0.032(5) N311 0.026(4) 0.056(6) 0.040(5) 0.024(4) 0.023(4) 0.029(4) N321 0.033(5) 0.045(5) 0.030(4) 0.021(4) 0.019(4) 0.024(4) N322 0.035(5) 0.060(6) 0.028(4) 0.020(4) 0.019(4) 0.035(5) N341 0.040(5) 0.070(7) 0.039(5) 0.038(5) 0.029(4) 0.042(5) N342 0.033(5) 0.060(6) 0.035(5) 0.026(5) 0.016(4) 0.032(5) N351 0.039(5) 0.046(6) 0.035(5) 0.022(4) 0.019(4) 0.027(5) N411 0.039(5) 0.046(6) 0.031(4) 0.015(4) 0.021(4) 0.027(5) N421 0.040(5) 0.044(6) 0.028(4) 0.014(4) 0.023(4) 0.016(5) N422 0.043(5) 0.050(6) 0.035(5) 0.019(4) 0.026(4) 0.031(5) N441 0.027(4) 0.040(5) 0.038(5) 0.021(4) 0.015(4) 0.019(4) N442 0.039(5) 0.054(6) 0.032(5) 0.021(4) 0.024(4) 0.032(5) N451 0.046(5) 0.034(5) 0.025(4) 0.007(4) 0.010(4) 0.017(5) N511 0.044(5) 0.051(6) 0.033(5) 0.017(4) 0.025(4) 0.029(5) N521 0.039(5) 0.051(6) 0.032(4) 0.022(4) 0.020(4) 0.036(5) N522 0.058(7) 0.099(9) 0.054(6) 0.024(6) 0.041(6) 0.031(7) N541 0.044(5) 0.052(6) 0.043(5) 0.034(5) 0.027(5) 0.024(5) N542 0.045(6) 0.051(6) 0.044(5) 0.027(5) 0.029(5) 0.027(5) N551 0.043(5) 0.041(6) 0.047(5) 0.029(5) 0.022(4) 0.028(5) N611 0.039(5) 0.053(6) 0.044(5) 0.026(5) 0.023(4) 0.033(5) N621 0.040(5) 0.046(6) 0.029(4) 0.018(4) 0.020(4) 0.025(5) N622 0.050(5) 0.058(6) 0.043(5) 0.028(5) 0.027(5) 0.038(5) N641 0.037(5) 0.051(6) 0.033(5) 0.015(5) 0.014(4) 0.025(5) N642 0.063(6) 0.054(6) 0.025(5) 0.022(5) 0.023(4) 0.033(5) N651 0.053(6) 0.047(6) 0.034(5) 0.016(4) 0.021(4) 0.031(5) B10 0.059(9) 0.055(10) 0.045(8) 0.023(8) 0.032(7) 0.029(9) F12 0.133(7) 0.091(6) 0.113(6) 0.064(5) 0.051(6) 0.081(6) F13 0.066(5) 0.120(7) 0.105(6) 0.082(6) 0.021(5) 0.020(5) B20 0.046(8) 0.065(10) 0.042(8) 0.037(8) 0.022(7) 0.038(8) F21 0.085(5) 0.076(5) 0.038(4) 0.021(4) 0.028(4) 0.049(4) F22 0.077(5) 0.061(5) 0.061(4) 0.028(4) 0.043(4) 0.038(4) F23 0.082(5) 0.074(5) 0.054(4) 0.039(4) 0.035(4) 0.050(4) F24 0.067(5) 0.108(6) 0.073(5) 0.032(4) 0.037(4) 0.058(5) B30 0.052(9) 0.058(10) 0.051(8) 0.033(8) 0.026(7) 0.037(8) F31 0.085(5) 0.107(6) 0.074(4) 0.071(4) 0.059(4) 0.066(5) F32 0.072(5) 0.061(5) 0.073(5) 0.009(4) 0.011(4) 0.029(5) F33 0.085(5) 0.066(4) 0.060(4) 0.047(4) 0.050(4) 0.054(4) F34 0.052(4) 0.069(5) 0.080(4) 0.039(4) 0.040(4) 0.036(4) B40 0.101(15) 0.094(15) 0.061(11) 0.052(11) 0.013(11) 0.046(13) F42 0.098(7) 0.192(10) 0.096(6) 0.069(7) 0.047(6) 0.066(7) F43 0.121(7) 0.147(8) 0.064(5) 0.042(5) 0.039(5) 0.080(7) B50 0.061(10) 0.065(11) 0.034(8) 0.014(8) -0.002(7) 0.035(9) F51 0.105(6) 0.089(6) 0.056(4) 0.023(4) 0.008(4) 0.064(5) F52 0.056(4) 0.066(5) 0.049(4) 0.033(3) 0.022(3) 0.037(4) F53 0.135(7) 0.126(7) 0.082(5) 0.050(5) 0.066(5) 0.109(6) F54 0.115(7) 0.101(7) 0.124(7) 0.069(6) 0.072(6) 0.058(6) B60 0.035(7) 0.038(8) 0.039(7) 0.014(6) 0.018(6) 0.021(7) F61 0.069(4) 0.098(6) 0.046(4) 0.036(4) 0.026(3) 0.046(4) F62 0.054(4) 0.054(4) 0.087(5) 0.004(4) 0.025(4) 0.035(4) F63 0.047(4) 0.073(5) 0.051(4) 0.014(3) 0.024(3) 0.042(4) F64 0.058(4) 0.065(5) 0.081(5) 0.042(4) 0.031(4) 0.028(4) B70 0.054(9) 0.083(13) 0.068(10) 0.051(10) 0.038(9) 0.043(10) F71 0.092(6) 0.070(6) 0.113(6) 0.040(5) 0.037(5) 0.030(5) F72 0.139(7) 0.155(8) 0.087(5) 0.085(6) 0.072(6) 0.096(7) F73 0.070(5) 0.087(6) 0.063(4) 0.034(4) 0.018(4) 0.030(5) F74 0.089(6) 0.106(7) 0.113(6) 0.044(5) 0.054(5) 0.067(5) B80 0.12(2) 0.078(16) 0.13(2) 0.029(16) 0.042(17) 0.052(16) F81 0.164(11) 0.290(17) 0.120(9) 0.069(10) 0.081(8) 0.121(12) F82 0.169(9) 0.086(7) 0.089(6) 0.012(5) 0.063(7) 0.052(7) N21 0.127(13) 0.093(11) 0.113(11) 0.059(10) -0.005(10) 0.045(10) C22 0.077(11) 0.072(11) 0.080(10) 0.047(10) 0.025(9) 0.042(10) C23 0.085(10) 0.076(11) 0.076(10) 0.020(9) 0.014(9) 0.039(9) N31 0.069(7) 0.073(8) 0.053(6) 0.024(6) 0.035(6) 0.044(7) C32 0.053(8) 0.071(10) 0.046(7) 0.033(7) 0.029(7) 0.041(8) C33 0.058(8) 0.067(10) 0.070(9) 0.026(8) 0.013(7) 0.032(8) C72 0.092(10) 0.102(11) 0.068(9) 0.044(9) 0.053(8) 0.078(10) C73 0.076(9) 0.059(9) 0.044(7) 0.009(7) 0.019(7) 0.039(8) C82 0.131(14) 0.052(10) 0.075(11) 0.017(8) 0.035(10) 0.052(10) C83 0.127(13) 0.100(12) 0.067(9) 0.043(9) 0.037(9) 0.066(11) N91 0.065(7) 0.056(8) 0.101(9) 0.037(8) 0.025(7) 0.031(6) C92 0.071(9) 0.071(10) 0.089(11) 0.042(9) 0.042(9) 0.047(9) C93 0.118(13) 0.102(12) 0.128(13) 0.070(11) 0.087(11) 0.078(11) O1 0.136(11) 0.32(2) 0.172(12) 0.088(13) 0.049(10) 0.158(14) _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 C638 N642 1.443(12) 2_666 ? C638 C634 1.517(12) . ? C634 C633 1.352(13) . ? C634 C635 1.406(11) . ? C538 N542 1.464(11) 2_666 ? C538 C534 1.497(12) . ? Zn1 N121 2.124(7) . ? Zn1 N511 2.140(7) . ? Zn1 N451 2.152(8) . ? Zn1 N441 2.189(7) . ? Zn1 N521 2.217(8) . ? Zn1 N111 2.227(6) . ? Zn2 N311 2.103(7) . ? Zn2 N251 2.137(7) . ? Zn2 N541 2.138(9) . ? Zn2 N241 2.186(8) . ? Zn2 N321 2.246(6) . ? Zn2 N551 2.261(7) . ? Zn3 N211 2.149(7) . ? Zn3 N611 2.154(7) . ? Zn3 N151 2.181(8) . ? Zn3 N141 2.188(7) . ? Zn3 N621 2.213(7) . ? Zn3 N221 2.219(8) . ? Zn4 N651 2.092(8) . ? Zn4 N351 2.119(8) . ? Zn4 N341 2.190(7) . ? Zn4 N411 2.198(7) . ? Zn4 N421 2.205(7) . ? Zn4 N641 2.255(8) . ? N111 C112 1.331(11) . ? N111 C116 1.352(11) . ? C112 C113 1.395(11) . ? C112 C125 1.475(11) . ? C113 C114 1.390(12) . ? C114 C115 1.365(13) . ? C115 C116 1.398(12) . ? N121 C125 1.353(10) . ? N121 N122 1.391(9) . ? N122 C123 1.346(11) . ? N122 C131 1.453(10) . ? C123 C124 1.382(11) . ? C124 C125 1.380(12) . ? C131 C132 1.536(12) . ? C132 C137 1.378(12) . ? C132 C133 1.423(11) . ? C133 C134 1.348(12) . ? C134 C135 1.412(12) . ? C134 C138 1.510(11) . ? C135 C136 1.401(12) . ? C136 C137 1.358(13) . ? C138 N142 1.444(11) . ? N141 C145 1.339(12) . ? N141 N142 1.389(9) . ? N142 C143 1.351(12) . ? C143 C144 1.361(13) . ? C144 C145 1.409(13) . ? C145 C152 1.504(12) . ? N151 C156 1.344(11) . ? N151 C152 1.379(11) . ? C152 C153 1.368(13) . ? C153 C154 1.404(13) . ? C154 C155 1.401(13) . ? C155 C156 1.374(13) . ? N211 C212 1.338(11) . ? N211 C216 1.348(12) . ? C212 C213 1.413(11) . ? C212 C225 1.437(12) . ? C213 C214 1.363(13) . ? C214 C215 1.345(14) . ? C215 C216 1.405(12) . ? N221 C225 1.365(10) . ? N221 N222 1.372(10) . ? N222 C223 1.326(11) . ? N222 C231 1.456(10) . ? C223 C224 1.366(12) . ? C224 C225 1.381(13) . ? C231 C232 1.512(10) . ? C232 C237 1.379(11) . ? C232 C233 1.409(11) . ? C233 C234 1.394(10) . ? C234 C235 1.381(11) . ? C234 C238 1.510(11) . ? C235 C236 1.381(11) . ? C236 C237 1.409(10) . ? C238 N242 1.461(11) . ? N241 C245 1.355(11) . ? N241 N242 1.370(10) . ? N242 C243 1.358(13) . ? C243 C244 1.362(13) . ? C244 C245 1.378(13) . ? C245 C252 1.466(13) . ? N251 C252 1.360(12) . ? N251 C256 1.370(11) . ? C252 C253 1.404(13) . ? C253 C254 1.382(14) . ? C254 C255 1.312(14) . ? C255 C256 1.407(13) . ? N311 C312 1.353(10) . ? N311 C316 1.367(9) . ? C312 C313 1.382(11) . ? C312 C325 1.463(10) . ? C313 C314 1.373(11) . ? C314 C315 1.363(12) . ? C315 C316 1.390(12) . ? N321 C325 1.317(10) . ? N321 N322 1.378(8) . ? N322 C323 1.335(10) . ? N322 C331 1.470(10) . ? C323 C324 1.395(11) . ? C324 C325 1.407(11) . ? C331 C332 1.509(12) . ? C332 C333 1.377(11) . ? C332 C337 1.382(12) . ? C333 C334 1.409(12) . ? C334 C335 1.374(12) . ? C334 C338 1.513(11) . ? C335 C336 1.379(12) . ? C336 C337 1.404(12) . ? C338 N342 1.458(11) . ? N341 C345 1.339(11) . ? N341 N342 1.380(8) . ? N342 C343 1.368(12) . ? C343 C344 1.382(12) . ? C344 C345 1.417(11) . ? C345 C352 1.469(11) . ? N351 C356 1.371(10) . ? N351 C352 1.379(11) . ? C352 C353 1.369(12) . ? C353 C354 1.395(11) . ? C354 C355 1.392(12) . ? C355 C356 1.332(12) . ? N411 C416 1.342(10) . ? N411 C412 1.359(10) . ? C412 C413 1.386(11) . ? C412 C425 1.454(11) . ? C413 C414 1.368(11) . ? C414 C415 1.412(12) . ? C415 C416 1.372(12) . ? N421 C425 1.348(10) . ? N421 N422 1.361(8) . ? N422 C423 1.370(11) . ? N422 C431 1.454(11) . ? C423 C424 1.382(12) . ? C424 C425 1.406(11) . ? C431 C432 1.507(13) . ? C432 C433 1.390(11) . ? C432 C437 1.405(12) . ? C433 C434 1.375(12) . ? C434 C435 1.393(12) . ? C434 C438 1.542(11) . ? C435 C436 1.401(12) . ? C436 C437 1.368(12) . ? C438 N442 1.447(12) . ? N441 C445 1.343(11) . ? N441 N442 1.350(9) . ? N442 C443 1.364(11) . ? C443 C444 1.340(12) . ? C444 C445 1.402(11) . ? C445 C452 1.458(12) . ? N451 C456 1.350(12) . ? N451 C452 1.365(11) . ? C452 C453 1.363(13) . ? C453 C454 1.397(13) . ? C454 C455 1.396(13) . ? C455 C456 1.382(14) . ? N511 C512 1.305(11) . ? N511 C516 1.362(12) . ? C512 C513 1.425(12) . ? C512 N522 1.474(13) . ? C513 C514 1.382(13) . ? C514 C515 1.319(14) . ? C515 C516 1.426(13) . ? N521 C525 1.346(10) . ? N521 N522 1.380(11) . ? N522 C523 1.389(13) . ? C523 C524 1.357(13) . ? C524 C525 1.340(12) . ? C525 C531 1.436(11) . ? C531 C532 1.505(12) . ? C532 C533 1.385(11) . ? C532 C537 1.408(10) . ? C533 C534 1.401(12) . ? C534 C535 1.421(11) . ? C535 C536 1.370(12) . ? C536 C537 1.388(12) . ? N541 N542 1.357(10) . ? N541 C545 1.361(10) . ? N542 C543 1.362(11) . ? N542 C538 1.464(11) 2_666 ? C543 C544 1.362(12) . ? C544 C545 1.365(12) . ? C545 C552 1.465(12) . ? N551 C556 1.328(12) . ? N551 C552 1.359(11) . ? C552 C553 1.386(11) . ? C553 C554 1.376(13) . ? C554 C555 1.361(13) . ? C555 C556 1.416(12) . ? N611 C616 1.317(11) . ? N611 C612 1.369(10) . ? C612 C613 1.414(11) . ? C612 C625 1.416(11) . ? C613 C614 1.348(12) . ? C614 C615 1.397(11) . ? C615 C616 1.411(12) . ? N621 N622 1.353(9) . ? N621 C625 1.362(9) . ? N622 C623 1.379(10) . ? N622 C631 1.450(10) . ? C623 C624 1.332(12) . ? C624 C625 1.421(11) . ? C631 C632 1.483(13) . ? C632 C637 1.410(11) . ? C632 C633 1.411(12) . ? C635 C636 1.387(12) . ? C636 C637 1.362(13) . ? N641 C645 1.345(11) . ? N641 N642 1.367(10) . ? N642 C643 1.352(11) . ? N642 C638 1.443(12) 2_666 ? C643 C644 1.360(13) . ? C644 C645 1.415(12) . ? C645 C652 1.463(12) . ? N651 C652 1.344(11) . ? N651 C656 1.347(11) . ? C652 C653 1.390(13) . ? C653 C654 1.377(13) . ? C654 C655 1.374(13) . ? C655 C656 1.386(13) . ? B10 F12 1.353(13) . ? B10 F13 1.354(14) . ? B10 F14' 1.362(15) . ? B10 F11 1.369(14) . ? B10 F14 1.402(12) . ? B10 F11' 1.431(17) . ? B20 F22 1.371(14) . ? B20 F24 1.378(11) . ? B20 F23 1.386(11) . ? B20 F21 1.402(13) . ? B30 F32 1.377(14) . ? B30 F31 1.377(12) . ? B30 F34 1.390(12) . ? B30 F33 1.395(12) . ? B40 F42 1.359(17) . ? B40 F44' 1.36(2) . ? B40 F41 1.388(17) . ? B40 F44 1.392(19) . ? B40 F43 1.423(19) . ? B40 F41' 1.426(18) . ? B50 F53 1.340(13) . ? B50 F51 1.357(14) . ? B50 F52 1.395(13) . ? B50 F54 1.421(16) . ? B60 F61 1.377(12) . ? B60 F64 1.379(12) . ? B60 F62 1.391(12) . ? B60 F63 1.426(11) . ? B70 F74 1.342(12) . ? B70 F73 1.348(15) . ? B70 F72 1.374(13) . ? B70 F71 1.416(16) . ? B80 F82 1.32(2) . ? B80 F81 1.37(2) . ? B80 F83 1.38(2) . ? B80 F83' 1.44(2) . ? B80 F84' 1.46(2) . ? B80 F84 1.48(2) . ? N1 C2 1.22(3) . ? C2 C3 1.56(3) . ? N1' C2' 1.25(3) . ? C2' C3' 1.57(3) . ? N11 C12 1.289(18) . ? C12 C13 1.295(17) . ? N21 C22 1.135(13) . ? C22 C23 1.482(14) . ? N31 C32 1.136(11) . ? C32 C33 1.461(13) . ? N41 C42 1.170(15) . ? C42 C43 1.467(17) . ? N51 C52 1.150(19) . ? C52 C53 1.47(2) . ? N51' C52' 1.170(17) . ? C52' C53' 1.490(17) . ? N61 C62 1.21(2) . ? C62 C63 1.37(3) . ? N71 C72 1.161(14) . ? N71' C72 1.151(18) . ? C72 C73 1.449(14) . ? N81 C82 1.165(18) . ? N81' C82 1.144(17) . ? C82 C83 1.492(16) . ? N91 C92 1.125(14) . ? C92 C93 1.480(17) . ? C5 C6 1.294(12) . ? C6 C5 1.294(12) 2_765 ? 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 N642 C638 C634 116.1(7) 2_666 . ? C633 C634 C635 119.2(9) . . ? C633 C634 C638 120.1(8) . . ? C635 C634 C638 120.6(9) . . ? N542 C538 C534 113.2(7) 2_666 . ? N121 Zn1 N511 163.0(3) . . ? N121 Zn1 N451 92.6(3) . . ? N511 Zn1 N451 97.3(3) . . ? N121 Zn1 N441 103.5(2) . . ? N511 Zn1 N441 92.4(2) . . ? N451 Zn1 N441 75.7(3) . . ? N121 Zn1 N521 94.9(3) . . ? N511 Zn1 N521 76.6(3) . . ? N451 Zn1 N521 171.2(3) . . ? N441 Zn1 N521 98.1(3) . . ? N121 Zn1 N111 75.5(3) . . ? N511 Zn1 N111 90.2(2) . . ? N451 Zn1 N111 92.3(3) . . ? N441 Zn1 N111 167.9(3) . . ? N521 Zn1 N111 94.0(3) . . ? N311 Zn2 N251 173.5(3) . . ? N311 Zn2 N541 95.4(3) . . ? N251 Zn2 N541 90.7(3) . . ? N311 Zn2 N241 97.6(3) . . ? N251 Zn2 N241 77.1(3) . . ? N541 Zn2 N241 160.2(3) . . ? N311 Zn2 N321 75.8(2) . . ? N251 Zn2 N321 100.6(2) . . ? N541 Zn2 N321 104.3(3) . . ? N241 Zn2 N321 93.4(3) . . ? N311 Zn2 N551 97.0(2) . . ? N251 Zn2 N551 86.5(2) . . ? N541 Zn2 N551 75.7(3) . . ? N241 Zn2 N551 87.9(3) . . ? N321 Zn2 N551 172.9(2) . . ? N211 Zn3 N611 174.3(3) . . ? N211 Zn3 N151 91.1(3) . . ? N611 Zn3 N151 94.0(3) . . ? N211 Zn3 N141 93.7(3) . . ? N611 Zn3 N141 90.1(3) . . ? N151 Zn3 N141 75.7(3) . . ? N211 Zn3 N621 100.2(3) . . ? N611 Zn3 N621 77.3(3) . . ? N151 Zn3 N621 88.9(3) . . ? N141 Zn3 N621 159.4(3) . . ? N211 Zn3 N221 76.0(3) . . ? N611 Zn3 N221 99.1(3) . . ? N151 Zn3 N221 166.6(2) . . ? N141 Zn3 N221 101.2(3) . . ? N621 Zn3 N221 96.9(3) . . ? N651 Zn4 N351 171.3(3) . . ? N651 Zn4 N341 99.1(3) . . ? N351 Zn4 N341 77.0(3) . . ? N651 Zn4 N411 98.5(3) . . ? N351 Zn4 N411 89.1(3) . . ? N341 Zn4 N411 87.7(2) . . ? N651 Zn4 N421 95.2(3) . . ? N351 Zn4 N421 90.8(3) . . ? N341 Zn4 N421 159.1(3) . . ? N411 Zn4 N421 75.1(2) . . ? N651 Zn4 N641 76.7(3) . . ? N351 Zn4 N641 95.8(3) . . ? N341 Zn4 N641 95.6(3) . . ? N411 Zn4 N641 174.5(3) . . ? N421 Zn4 N641 102.4(2) . . ? C112 N111 C116 120.4(8) . . ? C112 N111 Zn1 114.2(5) . . ? C116 N111 Zn1 125.2(6) . . ? N111 C112 C113 121.8(8) . . ? N111 C112 C125 117.0(8) . . ? C113 C112 C125 121.1(8) . . ? C114 C113 C112 117.5(9) . . ? C115 C114 C113 121.2(9) . . ? C114 C115 C116 118.3(10) . . ? N111 C116 C115 120.8(10) . . ? C125 N121 N122 103.9(7) . . ? C125 N121 Zn1 117.5(5) . . ? N122 N121 Zn1 138.5(5) . . ? C123 N122 N121 110.5(6) . . ? C123 N122 C131 127.7(7) . . ? N121 N122 C131 119.5(7) . . ? N122 C123 C124 108.4(8) . . ? C125 C124 C123 104.9(8) . . ? N121 C125 C124 112.3(7) . . ? N121 C125 C112 115.7(8) . . ? C124 C125 C112 132.0(8) . . ? N122 C131 C132 111.4(7) . . ? C137 C132 C133 117.9(9) . . ? C137 C132 C131 123.8(8) . . ? C133 C132 C131 118.2(8) . . ? C134 C133 C132 121.5(8) . . ? C133 C134 C135 120.0(8) . . ? C133 C134 C138 119.9(8) . . ? C135 C134 C138 120.1(9) . . ? C136 C135 C134 118.2(10) . . ? C137 C136 C135 121.2(10) . . ? C136 C137 C132 121.2(9) . . ? N142 C138 C134 113.4(7) . . ? C145 N141 N142 104.0(7) . . ? C145 N141 Zn3 115.6(6) . . ? N142 N141 Zn3 140.1(6) . . ? C143 N142 N141 109.5(8) . . ? C143 N142 C138 129.4(8) . . ? N141 N142 C138 120.3(8) . . ? N142 C143 C144 110.5(9) . . ? C143 C144 C145 102.9(10) . . ? N141 C145 C144 113.1(9) . . ? N141 C145 C152 118.2(8) . . ? C144 C145 C152 128.7(10) . . ? C156 N151 C152 115.9(9) . . ? C156 N151 Zn3 126.7(7) . . ? C152 N151 Zn3 117.1(6) . . ? C153 C152 N151 124.9(9) . . ? C153 C152 C145 121.8(9) . . ? N151 C152 C145 113.1(9) . . ? C152 C153 C154 118.4(10) . . ? C155 C154 C153 116.6(11) . . ? C156 C155 C154 121.6(10) . . ? N151 C156 C155 122.4(9) . . ? C212 N211 C216 118.8(8) . . ? C212 N211 Zn3 116.2(6) . . ? C216 N211 Zn3 124.8(7) . . ? N211 C212 C213 121.0(9) . . ? N211 C212 C225 116.7(8) . . ? C213 C212 C225 122.3(9) . . ? C214 C213 C212 119.0(9) . . ? C215 C214 C213 120.6(10) . . ? C214 C215 C216 118.9(11) . . ? N211 C216 C215 121.7(10) . . ? C225 N221 N222 104.4(7) . . ? C225 N221 Zn3 111.8(6) . . ? N222 N221 Zn3 142.3(5) . . ? C223 N222 N221 111.4(7) . . ? C223 N222 C231 126.9(9) . . ? N221 N222 C231 121.7(7) . . ? N222 C223 C224 107.9(9) . . ? C223 C224 C225 106.4(9) . . ? N221 C225 C224 109.8(8) . . ? N221 C225 C212 117.6(9) . . ? C224 C225 C212 132.3(8) . . ? N222 C231 C232 114.5(7) . . ? C237 C232 C233 119.7(7) . . ? C237 C232 C231 124.1(7) . . ? C233 C232 C231 116.1(7) . . ? C234 C233 C232 119.7(8) . . ? C235 C234 C233 119.6(8) . . ? C235 C234 C238 119.8(7) . . ? C233 C234 C238 120.5(8) . . ? C236 C235 C234 121.6(8) . . ? C235 C236 C237 118.8(8) . . ? C232 C237 C236 120.5(8) . . ? N242 C238 C234 114.1(7) . . ? C245 N241 N242 103.7(8) . . ? C245 N241 Zn2 112.0(6) . . ? N242 N241 Zn2 139.0(6) . . ? C243 N242 N241 111.6(8) . . ? C243 N242 C238 127.5(9) . . ? N241 N242 C238 119.9(8) . . ? N242 C243 C244 106.8(10) . . ? C243 C244 C245 106.4(10) . . ? N241 C245 C244 111.4(9) . . ? N241 C245 C252 118.1(9) . . ? C244 C245 C252 130.4(10) . . ? C252 N251 C256 119.1(8) . . ? C252 N251 Zn2 115.8(6) . . ? C256 N251 Zn2 125.1(7) . . ? N251 C252 C253 122.0(10) . . ? N251 C252 C245 114.9(9) . . ? C253 C252 C245 123.1(10) . . ? C254 C253 C252 116.2(11) . . ? C255 C254 C253 123.1(11) . . ? C254 C255 C256 119.9(11) . . ? N251 C256 C255 119.5(10) . . ? C312 N311 C316 118.5(7) . . ? C312 N311 Zn2 118.2(5) . . ? C316 N311 Zn2 123.3(6) . . ? N311 C312 C313 121.4(7) . . ? N311 C312 C325 114.0(7) . . ? C313 C312 C325 124.5(8) . . ? C314 C313 C312 120.0(9) . . ? C315 C314 C313 119.1(9) . . ? C314 C315 C316 119.9(9) . . ? N311 C316 C315 120.9(8) . . ? C325 N321 N322 104.5(6) . . ? C325 N321 Zn2 111.3(5) . . ? N322 N321 Zn2 142.5(5) . . ? C323 N322 N321 111.1(6) . . ? C323 N322 C331 126.0(7) . . ? N321 N322 C331 122.6(6) . . ? N322 C323 C324 108.4(7) . . ? C323 C324 C325 102.8(8) . . ? N321 C325 C324 113.1(7) . . ? N321 C325 C312 119.9(7) . . ? C324 C325 C312 127.0(8) . . ? N322 C331 C332 114.1(7) . . ? C333 C332 C337 118.9(9) . . ? C333 C332 C331 119.4(8) . . ? C337 C332 C331 121.6(8) . . ? C332 C333 C334 121.6(9) . . ? C335 C334 C333 119.0(8) . . ? C335 C334 C338 123.5(9) . . ? C333 C334 C338 117.3(8) . . ? C334 C335 C336 119.7(10) . . ? C335 C336 C337 121.0(10) . . ? C332 C337 C336 119.6(9) . . ? N342 C338 C334 114.8(8) . . ? C345 N341 N342 104.5(7) . . ? C345 N341 Zn4 111.1(5) . . ? N342 N341 Zn4 140.6(6) . . ? C343 N342 N341 111.6(7) . . ? C343 N342 C338 126.7(7) . . ? N341 N342 C338 121.7(7) . . ? N342 C343 C344 107.2(8) . . ? C343 C344 C345 104.8(9) . . ? N341 C345 C344 112.0(7) . . ? N341 C345 C352 119.1(7) . . ? C344 C345 C352 128.9(9) . . ? C356 N351 C352 116.3(8) . . ? C356 N351 Zn4 127.6(6) . . ? C352 N351 Zn4 116.1(5) . . ? C353 C352 N351 122.6(7) . . ? C353 C352 C345 124.0(8) . . ? N351 C352 C345 113.4(8) . . ? C352 C353 C354 119.3(9) . . ? C355 C354 C353 118.0(10) . . ? C356 C355 C354 120.5(9) . . ? C355 C356 N351 123.4(9) . . ? C416 N411 C412 117.1(8) . . ? C416 N411 Zn4 127.6(6) . . ? C412 N411 Zn4 115.2(5) . . ? N411 C412 C413 122.4(8) . . ? N411 C412 C425 114.1(8) . . ? C413 C412 C425 123.5(8) . . ? C414 C413 C412 119.9(8) . . ? C413 C414 C415 118.3(9) . . ? C416 C415 C414 118.4(9) . . ? N411 C416 C415 123.9(8) . . ? C425 N421 N422 106.0(6) . . ? C425 N421 Zn4 111.1(5) . . ? N422 N421 Zn4 136.8(6) . . ? N421 N422 C423 110.7(7) . . ? N421 N422 C431 120.3(7) . . ? C423 N422 C431 126.9(7) . . ? N422 C423 C424 107.4(8) . . ? C423 C424 C425 105.3(8) . . ? N421 C425 C424 110.6(7) . . ? N421 C425 C412 119.3(7) . . ? C424 C425 C412 130.0(8) . . ? N422 C431 C432 112.8(8) . . ? C433 C432 C437 117.2(9) . . ? C433 C432 C431 119.9(8) . . ? C437 C432 C431 122.8(8) . . ? C434 C433 C432 122.0(9) . . ? C433 C434 C435 120.6(8) . . ? C433 C434 C438 118.6(8) . . ? C435 C434 C438 120.8(8) . . ? C434 C435 C436 117.8(9) . . ? C437 C436 C435 121.3(10) . . ? C436 C437 C432 121.1(9) . . ? N442 C438 C434 113.3(8) . . ? C445 N441 N442 105.7(7) . . ? C445 N441 Zn1 113.8(6) . . ? N442 N441 Zn1 140.2(6) . . ? N441 N442 C443 109.4(8) . . ? N441 N442 C438 122.7(7) . . ? C443 N442 C438 127.7(8) . . ? C444 C443 N442 109.5(8) . . ? C443 C444 C445 104.5(9) . . ? N441 C445 C444 110.8(8) . . ? N441 C445 C452 118.4(8) . . ? C444 C445 C452 130.6(9) . . ? C456 N451 C452 116.0(9) . . ? C456 N451 Zn1 127.4(7) . . ? C452 N451 Zn1 116.6(6) . . ? C453 C452 N451 123.5(9) . . ? C453 C452 C445 121.8(8) . . ? N451 C452 C445 114.4(9) . . ? C452 C453 C454 119.7(10) . . ? C455 C454 C453 118.0(11) . . ? C456 C455 C454 118.4(11) . . ? N451 C456 C455 124.3(10) . . ? C512 N511 C516 118.4(8) . . ? C512 N511 Zn1 116.7(7) . . ? C516 N511 Zn1 124.6(7) . . ? N511 C512 C513 123.7(9) . . ? N511 C512 N522 117.0(8) . . ? C513 C512 N522 119.3(9) . . ? C514 C513 C512 115.9(10) . . ? C515 C514 C513 122.4(11) . . ? C514 C515 C516 118.6(12) . . ? N511 C516 C515 121.0(10) . . ? C525 N521 N522 104.2(8) . . ? C525 N521 Zn1 144.3(6) . . ? N522 N521 Zn1 111.1(6) . . ? N521 N522 C523 109.7(10) . . ? N521 N522 C512 117.4(9) . . ? C523 N522 C512 132.9(9) . . ? C524 C523 N522 106.0(10) . . ? C525 C524 C523 107.8(10) . . ? C524 C525 N521 112.2(8) . . ? C524 C525 C531 126.5(9) . . ? N521 C525 C531 121.2(8) . . ? C525 C531 C532 114.4(7) . . ? C533 C532 C537 119.8(8) . . ? C533 C532 C531 119.3(7) . . ? C537 C532 C531 120.9(8) . . ? C532 C533 C534 121.5(8) . . ? C533 C534 C535 118.0(8) . . ? C533 C534 C538 119.1(7) . . ? C535 C534 C538 122.8(8) . . ? C536 C535 C534 119.9(9) . . ? C535 C536 C537 122.1(9) . . ? C536 C537 C532 118.7(8) . . ? N542 N541 C545 103.7(8) . . ? N542 N541 Zn2 139.2(5) . . ? C545 N541 Zn2 116.0(6) . . ? N541 N542 C543 112.4(7) . . ? N541 N542 C538 119.2(8) . 2_666 ? C543 N542 C538 127.1(9) . 2_666 ? C544 C543 N542 105.5(10) . . ? C543 C544 C545 107.5(9) . . ? N541 C545 C544 110.9(8) . . ? N541 C545 C552 117.6(8) . . ? C544 C545 C552 131.6(8) . . ? C556 N551 C552 120.1(8) . . ? C556 N551 Zn2 126.5(7) . . ? C552 N551 Zn2 112.7(6) . . ? N551 C552 C553 121.2(9) . . ? N551 C552 C545 116.5(8) . . ? C553 C552 C545 122.3(9) . . ? C554 C553 C552 118.2(10) . . ? C555 C554 C553 121.4(10) . . ? C554 C555 C556 118.0(10) . . ? N551 C556 C555 121.1(9) . . ? C616 N611 C612 118.8(7) . . ? C616 N611 Zn3 127.0(6) . . ? C612 N611 Zn3 113.8(6) . . ? N611 C612 C613 119.9(8) . . ? N611 C612 C625 117.1(7) . . ? C613 C612 C625 122.9(8) . . ? C614 C613 C612 119.9(8) . . ? C613 C614 C615 121.2(9) . . ? C614 C615 C616 115.8(9) . . ? N611 C616 C615 124.4(9) . . ? N622 N621 C625 106.2(6) . . ? N622 N621 Zn3 139.9(5) . . ? C625 N621 Zn3 110.1(6) . . ? N621 N622 C623 110.1(7) . . ? N621 N622 C631 122.5(7) . . ? C623 N622 C631 127.0(8) . . ? C624 C623 N622 108.3(9) . . ? C623 C624 C625 106.6(8) . . ? N621 C625 C612 120.1(7) . . ? N621 C625 C624 108.8(8) . . ? C612 C625 C624 131.1(8) . . ? N622 C631 C632 114.5(8) . . ? C637 C632 C633 116.6(9) . . ? C637 C632 C631 120.0(8) . . ? C633 C632 C631 123.5(8) . . ? C634 C633 C632 123.1(8) . . ? C636 C635 C634 118.8(9) . . ? C637 C636 C635 121.8(9) . . ? C636 C637 C632 120.4(9) . . ? C645 N641 N642 104.8(7) . . ? C645 N641 Zn4 110.4(6) . . ? N642 N641 Zn4 143.2(6) . . ? C643 N642 N641 111.1(8) . . ? C643 N642 C638 126.8(9) . 2_666 ? N641 N642 C638 122.1(7) . 2_666 ? N642 C643 C644 108.5(9) . . ? C643 C644 C645 104.6(9) . . ? N641 C645 C644 111.0(9) . . ? N641 C645 C652 118.2(8) . . ? C644 C645 C652 130.8(9) . . ? C652 N651 C656 118.7(9) . . ? C652 N651 Zn4 117.3(7) . . ? C656 N651 Zn4 124.0(6) . . ? N651 C652 C653 121.4(9) . . ? N651 C652 C645 116.3(9) . . ? C653 C652 C645 122.2(9) . . ? C654 C653 C652 119.0(9) . . ? C655 C654 C653 120.2(10) . . ? C654 C655 C656 117.8(10) . . ? N651 C656 C655 122.8(10) . . ? F12 B10 F13 111.7(10) . . ? F12 B10 F14' 121.8(13) . . ? F13 B10 F14' 118.4(13) . . ? F12 B10 F11 114.6(12) . . ? F13 B10 F11 114.4(11) . . ? F14' B10 F11 68.9(11) . . ? F12 B10 F14 100.8(10) . . ? F13 B10 F14 102.7(11) . . ? F14' B10 F14 42.3(8) . . ? F11 B10 F14 111.1(10) . . ? F12 B10 F11' 98.5(11) . . ? F13 B10 F11' 98.3(11) . . ? F14' B10 F11' 101.4(14) . . ? F11 B10 F11' 32.6(8) . . ? F14 B10 F11' 143.7(13) . . ? F22 B20 F24 109.4(9) . . ? F22 B20 F23 110.0(9) . . ? F24 B20 F23 109.2(9) . . ? F22 B20 F21 110.1(9) . . ? F24 B20 F21 109.6(9) . . ? F23 B20 F21 108.6(9) . . ? F32 B30 F31 109.1(10) . . ? F32 B30 F34 108.7(9) . . ? F31 B30 F34 109.9(9) . . ? F32 B30 F33 110.7(9) . . ? F31 B30 F33 109.3(9) . . ? F34 B30 F33 109.2(10) . . ? F42 B40 F44' 98.3(18) . . ? F42 B40 F41 101.1(16) . . ? F44' B40 F41 103.3(16) . . ? F42 B40 F44 117.7(16) . . ? F44' B40 F44 27.6(10) . . ? F41 B40 F44 115.1(15) . . ? F42 B40 F43 107.3(12) . . ? F44' B40 F43 124.0(19) . . ? F41 B40 F43 118.8(17) . . ? F44 B40 F43 97.7(14) . . ? F42 B40 F41' 124.2(18) . . ? F44' B40 F41' 107.5(16) . . ? F41 B40 F41' 25.8(10) . . ? F44 B40 F41' 106.8(14) . . ? F43 B40 F41' 97.9(17) . . ? F53 B50 F51 115.9(10) . . ? F53 B50 F52 112.7(10) . . ? F51 B50 F52 109.7(11) . . ? F53 B50 F54 106.0(12) . . ? F51 B50 F54 105.1(11) . . ? F52 B50 F54 106.8(10) . . ? F61 B60 F64 111.1(10) . . ? F61 B60 F62 110.0(9) . . ? F64 B60 F62 109.3(8) . . ? F61 B60 F63 109.6(7) . . ? F64 B60 F63 109.5(8) . . ? F62 B60 F63 107.3(9) . . ? F74 B70 F73 112.1(12) . . ? F74 B70 F72 112.3(10) . . ? F73 B70 F72 110.3(10) . . ? F74 B70 F71 108.4(10) . . ? F73 B70 F71 107.2(10) . . ? F72 B70 F71 106.2(12) . . ? F82 B80 F81 111.1(18) . . ? F82 B80 F83 119(2) . . ? F81 B80 F83 88.9(17) . . ? F82 B80 F83' 103.8(19) . . ? F81 B80 F83' 126.0(18) . . ? F83 B80 F83' 37.5(10) . . ? F82 B80 F84' 122.2(18) . . ? F81 B80 F84' 90.8(19) . . ? F83 B80 F84' 113.5(19) . . ? F83' B80 F84' 104.1(18) . . ? F82 B80 F84 98.4(17) . . ? F81 B80 F84 119(2) . . ? F83 B80 F84 121(2) . . ? F83' B80 F84 94.3(18) . . ? F84' B80 F84 30.3(10) . . ? N1 C2 C3 163(4) . . ? N1' C2' C3' 149(4) . . ? N11 C12 C13 174.5(18) . . ? N21 C22 C23 176.8(17) . . ? N31 C32 C33 178.7(13) . . ? N41 C42 C43 175.4(16) . . ? N51 C52 C53 162(10) . . ? N51' C52' C53' 177(2) . . ? N61 C62 C63 168(3) . . ? N71' C72 N71 34.7(18) . . ? N71' C72 C73 158(3) . . ? N71 C72 C73 168(2) . . ? N81' C82 N81 38.2(16) . . ? N81' C82 C83 161(3) . . ? N81 C82 C83 160(3) . . ? N91 C92 C93 176.8(16) . . ? C5 C6 C5 180.0(16) 2_765 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N642 C638 C634 C633 -172.6(9) 2_666 . . . ? N642 C638 C634 C635 10.8(13) 2_666 . . . ? N121 Zn1 N111 C112 -3.1(7) . . . . ? N511 Zn1 N111 C112 167.5(7) . . . . ? N451 Zn1 N111 C112 -95.2(7) . . . . ? N441 Zn1 N111 C112 -89.9(15) . . . . ? N521 Zn1 N111 C112 90.9(7) . . . . ? N121 Zn1 N111 C116 171.1(9) . . . . ? N511 Zn1 N111 C116 -18.3(8) . . . . ? N451 Zn1 N111 C116 79.0(8) . . . . ? N441 Zn1 N111 C116 84.3(15) . . . . ? N521 Zn1 N111 C116 -94.9(8) . . . . ? C116 N111 C112 C113 3.2(15) . . . . ? Zn1 N111 C112 C113 177.7(7) . . . . ? C116 N111 C112 C125 -172.2(9) . . . . ? Zn1 N111 C112 C125 2.3(11) . . . . ? N111 C112 C113 C114 -2.6(15) . . . . ? C125 C112 C113 C114 172.6(9) . . . . ? C112 C113 C114 C115 0.9(15) . . . . ? C113 C114 C115 C116 0.3(16) . . . . ? C112 N111 C116 C115 -2.0(15) . . . . ? Zn1 N111 C116 C115 -175.9(7) . . . . ? C114 C115 C116 N111 0.3(16) . . . . ? N511 Zn1 N121 C125 -30.3(14) . . . . ? N451 Zn1 N121 C125 95.4(7) . . . . ? N441 Zn1 N121 C125 171.2(7) . . . . ? N521 Zn1 N121 C125 -89.2(7) . . . . ? N111 Zn1 N121 C125 3.6(7) . . . . ? N511 Zn1 N121 N122 145.5(10) . . . . ? N451 Zn1 N121 N122 -88.8(9) . . . . ? N441 Zn1 N121 N122 -13.0(9) . . . . ? N521 Zn1 N121 N122 86.6(9) . . . . ? N111 Zn1 N121 N122 179.4(9) . . . . ? C125 N121 N122 C123 -2.3(10) . . . . ? Zn1 N121 N122 C123 -178.4(7) . . . . ? C125 N121 N122 C131 -166.1(8) . . . . ? Zn1 N121 N122 C131 17.7(13) . . . . ? N121 N122 C123 C124 2.5(11) . . . . ? C131 N122 C123 C124 164.7(9) . . . . ? N122 C123 C124 C125 -1.7(11) . . . . ? N122 N121 C125 C124 1.2(11) . . . . ? Zn1 N121 C125 C124 178.4(7) . . . . ? N122 N121 C125 C112 179.2(8) . . . . ? Zn1 N121 C125 C112 -3.6(11) . . . . ? C123 C124 C125 N121 0.2(11) . . . . ? C123 C124 C125 C112 -177.3(10) . . . . ? N111 C112 C125 N121 0.7(13) . . . . ? C113 C112 C125 N121 -174.7(9) . . . . ? N111 C112 C125 C124 178.3(11) . . . . ? C113 C112 C125 C124 2.8(17) . . . . ? C123 N122 C131 C132 -85.7(11) . . . . ? N121 N122 C131 C132 75.1(10) . . . . ? N122 C131 C132 C137 14.8(12) . . . . ? N122 C131 C132 C133 -167.7(7) . . . . ? C137 C132 C133 C134 0.0(13) . . . . ? C131 C132 C133 C134 -177.7(8) . . . . ? C132 C133 C134 C135 0.0(13) . . . . ? C132 C133 C134 C138 -177.9(8) . . . . ? C133 C134 C135 C136 -0.2(13) . . . . ? C138 C134 C135 C136 177.7(8) . . . . ? C134 C135 C136 C137 0.5(14) . . . . ? C135 C136 C137 C132 -0.6(15) . . . . ? C133 C132 C137 C136 0.3(13) . . . . ? C131 C132 C137 C136 177.9(8) . . . . ? C133 C134 C138 N142 -164.4(8) . . . . ? C135 C134 C138 N142 17.7(12) . . . . ? N211 Zn3 N141 C145 88.9(6) . . . . ? N611 Zn3 N141 C145 -95.4(6) . . . . ? N151 Zn3 N141 C145 -1.3(6) . . . . ? N621 Zn3 N141 C145 -43.8(11) . . . . ? N221 Zn3 N141 C145 165.3(6) . . . . ? N211 Zn3 N141 N142 -97.0(8) . . . . ? N611 Zn3 N141 N142 78.7(8) . . . . ? N151 Zn3 N141 N142 172.8(8) . . . . ? N621 Zn3 N141 N142 130.3(9) . . . . ? N221 Zn3 N141 N142 -20.6(8) . . . . ? C145 N141 N142 C143 0.2(9) . . . . ? Zn3 N141 N142 C143 -174.3(6) . . . . ? C145 N141 N142 C138 -170.6(7) . . . . ? Zn3 N141 N142 C138 14.8(12) . . . . ? C134 C138 N142 C143 -95.0(11) . . . . ? C134 C138 N142 N141 73.9(10) . . . . ? N141 N142 C143 C144 -0.4(10) . . . . ? C138 N142 C143 C144 169.4(8) . . . . ? N142 C143 C144 C145 0.4(10) . . . . ? N142 N141 C145 C144 0.0(9) . . . . ? Zn3 N141 C145 C144 176.1(6) . . . . ? N142 N141 C145 C152 -177.6(7) . . . . ? Zn3 N141 C145 C152 -1.5(10) . . . . ? C143 C144 C145 N141 -0.3(10) . . . . ? C143 C144 C145 C152 177.0(8) . . . . ? N211 Zn3 N151 C156 84.0(7) . . . . ? N611 Zn3 N151 C156 -93.4(7) . . . . ? N141 Zn3 N151 C156 177.6(7) . . . . ? N621 Zn3 N151 C156 -16.2(7) . . . . ? N221 Zn3 N151 C156 99.5(12) . . . . ? N211 Zn3 N151 C152 -89.3(6) . . . . ? N611 Zn3 N151 C152 93.3(6) . . . . ? N141 Zn3 N151 C152 4.2(6) . . . . ? N621 Zn3 N151 C152 170.5(6) . . . . ? N221 Zn3 N151 C152 -73.9(13) . . . . ? C156 N151 C152 C153 -5.1(13) . . . . ? Zn3 N151 C152 C153 168.9(7) . . . . ? C156 N151 C152 C145 179.8(7) . . . . ? Zn3 N151 C152 C145 -6.1(9) . . . . ? N141 C145 C152 C153 -170.2(8) . . . . ? C144 C145 C152 C153 12.6(14) . . . . ? N141 C145 C152 N151 5.0(11) . . . . ? C144 C145 C152 N151 -172.1(8) . . . . ? N151 C152 C153 C154 4.5(14) . . . . ? C145 C152 C153 C154 179.2(8) . . . . ? C152 C153 C154 C155 -2.6(14) . . . . ? C153 C154 C155 C156 1.8(14) . . . . ? C152 N151 C156 C155 4.0(12) . . . . ? Zn3 N151 C156 C155 -169.4(6) . . . . ? C154 C155 C156 N151 -2.6(14) . . . . ? N611 Zn3 N211 C212 -29(3) . . . . ? N151 Zn3 N211 C212 177.7(6) . . . . ? N141 Zn3 N211 C212 102.0(7) . . . . ? N621 Zn3 N211 C212 -93.3(7) . . . . ? N221 Zn3 N211 C212 1.3(6) . . . . ? N611 Zn3 N211 C216 156(2) . . . . ? N151 Zn3 N211 C216 2.9(7) . . . . ? N141 Zn3 N211 C216 -72.8(7) . . . . ? N621 Zn3 N211 C216 92.0(7) . . . . ? N221 Zn3 N211 C216 -173.4(8) . . . . ? C216 N211 C212 C213 0.6(13) . . . . ? Zn3 N211 C212 C213 -174.4(6) . . . . ? C216 N211 C212 C225 -179.1(8) . . . . ? Zn3 N211 C212 C225 5.8(10) . . . . ? N211 C212 C213 C214 -1.6(14) . . . . ? C225 C212 C213 C214 178.1(9) . . . . ? C212 C213 C214 C215 1.8(15) . . . . ? C213 C214 C215 C216 -1.1(16) . . . . ? C212 N211 C216 C215 0.1(14) . . . . ? Zn3 N211 C216 C215 174.7(7) . . . . ? C214 C215 C216 N211 0.1(15) . . . . ? N211 Zn3 N221 C225 -8.4(6) . . . . ? N611 Zn3 N221 C225 168.7(6) . . . . ? N151 Zn3 N221 C225 -24.3(14) . . . . ? N141 Zn3 N221 C225 -99.4(6) . . . . ? N621 Zn3 N221 C225 90.5(6) . . . . ? N211 Zn3 N221 N222 -171.2(9) . . . . ? N611 Zn3 N221 N222 5.9(9) . . . . ? N151 Zn3 N221 N222 172.9(9) . . . . ? N141 Zn3 N221 N222 97.8(9) . . . . ? N621 Zn3 N221 N222 -72.3(9) . . . . ? C225 N221 N222 C223 0.8(9) . . . . ? Zn3 N221 N222 C223 164.3(7) . . . . ? C225 N221 N222 C231 179.8(7) . . . . ? Zn3 N221 N222 C231 -16.7(13) . . . . ? N221 N222 C223 C224 -0.5(10) . . . . ? C231 N222 C223 C224 -179.5(7) . . . . ? N222 C223 C224 C225 0.1(10) . . . . ? N222 N221 C225 C224 -0.7(9) . . . . ? Zn3 N221 C225 C224 -169.9(6) . . . . ? N222 N221 C225 C212 -176.3(7) . . . . ? Zn3 N221 C225 C212 14.4(9) . . . . ? C223 C224 C225 N221 0.4(10) . . . . ? C223 C224 C225 C212 175.2(9) . . . . ? N211 C212 C225 N221 -14.0(12) . . . . ? C213 C212 C225 N221 166.2(8) . . . . ? N211 C212 C225 C224 171.5(9) . . . . ? C213 C212 C225 C224 -8.2(16) . . . . ? C223 N222 C231 C232 -94.7(10) . . . . ? N221 N222 C231 C232 86.4(10) . . . . ? N222 C231 C232 C237 4.8(13) . . . . ? N222 C231 C232 C233 -173.6(8) . . . . ? C237 C232 C233 C234 1.2(13) . . . . ? C231 C232 C233 C234 179.7(8) . . . . ? C232 C233 C234 C235 -0.1(13) . . . . ? C232 C233 C234 C238 -177.6(9) . . . . ? C233 C234 C235 C236 -0.1(14) . . . . ? C238 C234 C235 C236 177.4(9) . . . . ? C234 C235 C236 C237 -0.8(14) . . . . ? C233 C232 C237 C236 -2.1(14) . . . . ? C231 C232 C237 C236 179.6(8) . . . . ? C235 C236 C237 C232 1.9(14) . . . . ? C235 C234 C238 N242 170.5(9) . . . . ? C233 C234 C238 N242 -12.0(13) . . . . ? N311 Zn2 N241 C245 173.5(5) . . . . ? N251 Zn2 N241 C245 -10.3(5) . . . . ? N541 Zn2 N241 C245 43.0(10) . . . . ? N321 Zn2 N241 C245 -110.4(6) . . . . ? N551 Zn2 N241 C245 76.7(6) . . . . ? N311 Zn2 N241 N242 24.8(8) . . . . ? N251 Zn2 N241 N242 -159.0(8) . . . . ? N541 Zn2 N241 N242 -105.7(10) . . . . ? N321 Zn2 N241 N242 100.9(8) . . . . ? N551 Zn2 N241 N242 -72.1(8) . . . . ? C245 N241 N242 C243 0.7(9) . . . . ? Zn2 N241 N242 C243 150.9(7) . . . . ? C245 N241 N242 C238 170.2(7) . . . . ? Zn2 N241 N242 C238 -39.5(11) . . . . ? C234 C238 N242 C243 95.2(11) . . . . ? C234 C238 N242 N241 -72.5(10) . . . . ? N241 N242 C243 C244 -0.9(10) . . . . ? C238 N242 C243 C244 -169.4(8) . . . . ? N242 C243 C244 C245 0.7(11) . . . . ? N242 N241 C245 C244 -0.2(9) . . . . ? Zn2 N241 C245 C244 -159.7(6) . . . . ? N242 N241 C245 C252 176.2(7) . . . . ? Zn2 N241 C245 C252 16.7(9) . . . . ? C243 C244 C245 N241 -0.3(11) . . . . ? C243 C244 C245 C252 -176.1(9) . . . . ? N311 Zn2 N251 C252 38(3) . . . . ? N541 Zn2 N251 C252 -161.7(6) . . . . ? N241 Zn2 N251 C252 2.6(6) . . . . ? N321 Zn2 N251 C252 93.6(6) . . . . ? N551 Zn2 N251 C252 -86.1(6) . . . . ? N311 Zn2 N251 C256 -141(2) . . . . ? N541 Zn2 N251 C256 19.7(6) . . . . ? N241 Zn2 N251 C256 -176.1(7) . . . . ? N321 Zn2 N251 C256 -85.0(6) . . . . ? N551 Zn2 N251 C256 95.3(6) . . . . ? C256 N251 C252 C253 2.9(13) . . . . ? Zn2 N251 C252 C253 -175.8(7) . . . . ? C256 N251 C252 C245 -176.1(7) . . . . ? Zn2 N251 C252 C245 5.1(10) . . . . ? N241 C245 C252 N251 -15.0(12) . . . . ? C244 C245 C252 N251 160.5(9) . . . . ? N241 C245 C252 C253 165.9(9) . . . . ? C244 C245 C252 C253 -18.5(16) . . . . ? N251 C252 C253 C254 -2.6(14) . . . . ? C245 C252 C253 C254 176.3(9) . . . . ? C252 C253 C254 C255 -0.6(16) . . . . ? C253 C254 C255 C256 3.4(16) . . . . ? C252 N251 C256 C255 -0.1(12) . . . . ? Zn2 N251 C256 C255 178.6(6) . . . . ? C254 C255 C256 N251 -3.0(14) . . . . ? N251 Zn2 N311 C312 52(3) . . . . ? N541 Zn2 N311 C312 -108.1(7) . . . . ? N241 Zn2 N311 C312 86.9(7) . . . . ? N321 Zn2 N311 C312 -4.7(7) . . . . ? N551 Zn2 N311 C312 175.7(7) . . . . ? N251 Zn2 N311 C316 -125(2) . . . . ? N541 Zn2 N311 C316 74.1(7) . . . . ? N241 Zn2 N311 C316 -90.9(7) . . . . ? N321 Zn2 N311 C316 177.6(8) . . . . ? N551 Zn2 N311 C316 -2.1(8) . . . . ? C316 N311 C312 C313 1.7(14) . . . . ? Zn2 N311 C312 C313 -176.2(7) . . . . ? C316 N311 C312 C325 179.7(8) . . . . ? Zn2 N311 C312 C325 1.8(11) . . . . ? N311 C312 C313 C314 0.2(15) . . . . ? C325 C312 C313 C314 -177.6(9) . . . . ? C312 C313 C314 C315 -0.3(15) . . . . ? C313 C314 C315 C316 -1.5(15) . . . . ? C312 N311 C316 C315 -3.5(14) . . . . ? Zn2 N311 C316 C315 174.3(7) . . . . ? C314 C315 C316 N311 3.4(15) . . . . ? N311 Zn2 N321 C325 7.0(6) . . . . ? N251 Zn2 N321 C325 -167.5(7) . . . . ? N541 Zn2 N321 C325 99.0(7) . . . . ? N241 Zn2 N321 C325 -90.0(7) . . . . ? N551 Zn2 N321 C325 10(3) . . . . ? N311 Zn2 N321 N322 169.0(10) . . . . ? N251 Zn2 N321 N322 -5.5(10) . . . . ? N541 Zn2 N321 N322 -99.0(9) . . . . ? N241 Zn2 N321 N322 72.0(9) . . . . ? N551 Zn2 N321 N322 172(2) . . . . ? C325 N321 N322 C323 -1.7(10) . . . . ? Zn2 N321 N322 C323 -164.5(8) . . . . ? C325 N321 N322 C331 -175.9(8) . . . . ? Zn2 N321 N322 C331 21.3(14) . . . . ? N321 N322 C323 C324 1.2(11) . . . . ? C331 N322 C323 C324 175.1(8) . . . . ? N322 C323 C324 C325 -0.2(10) . . . . ? N322 N321 C325 C324 1.6(11) . . . . ? Zn2 N321 C325 C324 170.5(6) . . . . ? N322 N321 C325 C312 -177.5(8) . . . . ? Zn2 N321 C325 C312 -8.7(11) . . . . ? C323 C324 C325 N321 -0.9(11) . . . . ? C323 C324 C325 C312 178.1(9) . . . . ? N311 C312 C325 N321 5.1(13) . . . . ? C313 C312 C325 N321 -177.0(9) . . . . ? N311 C312 C325 C324 -173.9(9) . . . . ? C313 C312 C325 C324 4.0(16) . . . . ? C323 N322 C331 C332 -91.8(11) . . . . ? N321 N322 C331 C332 81.5(10) . . . . ? N322 C331 C332 C333 -142.3(7) . . . . ? N322 C331 C332 C337 40.1(10) . . . . ? C337 C332 C333 C334 -1.8(12) . . . . ? C331 C332 C333 C334 -179.4(7) . . . . ? C332 C333 C334 C335 -1.6(12) . . . . ? C332 C333 C334 C338 -177.2(7) . . . . ? C333 C334 C335 C336 4.3(12) . . . . ? C338 C334 C335 C336 179.6(7) . . . . ? C334 C335 C336 C337 -3.8(12) . . . . ? C333 C332 C337 C336 2.4(11) . . . . ? C331 C332 C337 C336 180.0(7) . . . . ? C335 C336 C337 C332 0.3(12) . . . . ? C335 C334 C338 N342 24.9(12) . . . . ? C333 C334 C338 N342 -159.7(7) . . . . ? N651 Zn4 N341 C345 -172.0(6) . . . . ? N351 Zn4 N341 C345 15.9(6) . . . . ? N411 Zn4 N341 C345 -73.7(6) . . . . ? N421 Zn4 N341 C345 -39.4(11) . . . . ? N641 Zn4 N341 C345 110.6(6) . . . . ? N651 Zn4 N341 N342 -19.0(8) . . . . ? N351 Zn4 N341 N342 168.9(8) . . . . ? N411 Zn4 N341 N342 79.2(8) . . . . ? N421 Zn4 N341 N342 113.6(10) . . . . ? N641 Zn4 N341 N342 -96.4(8) . . . . ? C345 N341 N342 C343 0.2(9) . . . . ? Zn4 N341 N342 C343 -153.8(7) . . . . ? C345 N341 N342 C338 -178.5(8) . . . . ? Zn4 N341 N342 C338 27.4(12) . . . . ? C334 C338 N342 C343 -104.9(10) . . . . ? C334 C338 N342 N341 73.7(10) . . . . ? N341 N342 C343 C344 -0.3(10) . . . . ? C338 N342 C343 C344 178.4(8) . . . . ? N342 C343 C344 C345 0.2(10) . . . . ? N342 N341 C345 C344 -0.1(9) . . . . ? Zn4 N341 C345 C344 162.6(6) . . . . ? N342 N341 C345 C352 177.4(7) . . . . ? Zn4 N341 C345 C352 -20.0(9) . . . . ? C343 C344 C345 N341 -0.1(10) . . . . ? C343 C344 C345 C352 -177.2(9) . . . . ? N651 Zn4 N351 C356 109.0(17) . . . . ? N341 Zn4 N351 C356 172.6(7) . . . . ? N411 Zn4 N351 C356 -99.5(7) . . . . ? N421 Zn4 N351 C356 -24.4(7) . . . . ? N641 Zn4 N351 C356 78.2(7) . . . . ? N651 Zn4 N351 C352 -74.0(19) . . . . ? N341 Zn4 N351 C352 -10.3(6) . . . . ? N411 Zn4 N351 C352 77.5(6) . . . . ? N421 Zn4 N351 C352 152.6(6) . . . . ? N641 Zn4 N351 C352 -104.8(6) . . . . ? C356 N351 C352 C353 -1.0(12) . . . . ? Zn4 N351 C352 C353 -178.4(7) . . . . ? C356 N351 C352 C345 -179.1(7) . . . . ? Zn4 N351 C352 C345 3.5(9) . . . . ? N341 C345 C352 C353 -166.4(9) . . . . ? C344 C345 C352 C353 10.6(14) . . . . ? N341 C345 C352 N351 11.7(11) . . . . ? C344 C345 C352 N351 -171.3(8) . . . . ? N351 C352 C353 C354 0.1(14) . . . . ? C345 C352 C353 C354 178.1(8) . . . . ? C352 C353 C354 C355 0.5(13) . . . . ? C353 C354 C355 C356 -0.2(13) . . . . ? C354 C355 C356 N351 -0.8(14) . . . . ? C352 N351 C356 C355 1.4(13) . . . . ? Zn4 N351 C356 C355 178.4(7) . . . . ? N651 Zn4 N411 C416 77.2(8) . . . . ? N351 Zn4 N411 C416 -98.6(8) . . . . ? N341 Zn4 N411 C416 -21.6(8) . . . . ? N421 Zn4 N411 C416 170.4(8) . . . . ? N641 Zn4 N411 C416 106(2) . . . . ? N651 Zn4 N411 C412 -106.6(7) . . . . ? N351 Zn4 N411 C412 77.6(7) . . . . ? N341 Zn4 N411 C412 154.6(7) . . . . ? N421 Zn4 N411 C412 -13.4(6) . . . . ? N641 Zn4 N411 C412 -78(3) . . . . ? C416 N411 C412 C413 0.7(14) . . . . ? Zn4 N411 C412 C413 -175.9(7) . . . . ? C416 N411 C412 C425 -178.1(8) . . . . ? Zn4 N411 C412 C425 5.3(10) . . . . ? N411 C412 C413 C414 -1.0(15) . . . . ? C425 C412 C413 C414 177.7(9) . . . . ? C412 C413 C414 C415 0.8(14) . . . . ? C413 C414 C415 C416 -0.4(14) . . . . ? C412 N411 C416 C415 -0.3(14) . . . . ? Zn4 N411 C416 C415 175.8(8) . . . . ? C414 C415 C416 N411 0.1(16) . . . . ? N651 Zn4 N421 C425 116.9(6) . . . . ? N351 Zn4 N421 C425 -69.4(6) . . . . ? N341 Zn4 N421 C425 -16.2(11) . . . . ? N411 Zn4 N421 C425 19.5(6) . . . . ? N641 Zn4 N421 C425 -165.5(6) . . . . ? N651 Zn4 N421 N422 -95.6(8) . . . . ? N351 Zn4 N421 N422 78.0(8) . . . . ? N341 Zn4 N421 N422 131.3(9) . . . . ? N411 Zn4 N421 N422 167.0(9) . . . . ? N641 Zn4 N421 N422 -18.1(9) . . . . ? C425 N421 N422 C423 -1.5(10) . . . . ? Zn4 N421 N422 C423 -150.0(7) . . . . ? C425 N421 N422 C431 -166.1(8) . . . . ? Zn4 N421 N422 C431 45.5(12) . . . . ? N421 N422 C423 C424 2.0(11) . . . . ? C431 N422 C423 C424 165.3(9) . . . . ? N422 C423 C424 C425 -1.7(11) . . . . ? N422 N421 C425 C424 0.4(10) . . . . ? Zn4 N421 C425 C424 157.9(6) . . . . ? N422 N421 C425 C412 178.0(8) . . . . ? Zn4 N421 C425 C412 -24.5(11) . . . . ? C423 C424 C425 N421 0.8(11) . . . . ? C423 C424 C425 C412 -176.5(10) . . . . ? N411 C412 C425 N421 13.4(13) . . . . ? C413 C412 C425 N421 -165.4(9) . . . . ? N411 C412 C425 C424 -169.5(9) . . . . ? C413 C412 C425 C424 11.7(16) . . . . ? N421 N422 C431 C432 72.7(10) . . . . ? C423 N422 C431 C432 -89.2(11) . . . . ? N422 C431 C432 C433 -137.8(8) . . . . ? N422 C431 C432 C437 44.1(11) . . . . ? C437 C432 C433 C434 1.8(12) . . . . ? C431 C432 C433 C434 -176.4(7) . . . . ? C432 C433 C434 C435 -0.1(12) . . . . ? C432 C433 C434 C438 178.3(7) . . . . ? C433 C434 C435 C436 -1.8(12) . . . . ? C438 C434 C435 C436 179.8(7) . . . . ? C434 C435 C436 C437 2.0(12) . . . . ? C435 C436 C437 C432 -0.3(13) . . . . ? C433 C432 C437 C436 -1.6(12) . . . . ? C431 C432 C437 C436 176.6(8) . . . . ? C433 C434 C438 N442 -170.4(7) . . . . ? C435 C434 C438 N442 8.0(11) . . . . ? N121 Zn1 N441 C445 -98.4(6) . . . . ? N511 Zn1 N441 C445 87.8(6) . . . . ? N451 Zn1 N441 C445 -9.2(6) . . . . ? N521 Zn1 N441 C445 164.5(6) . . . . ? N111 Zn1 N441 C445 -14.7(16) . . . . ? N121 Zn1 N441 N442 88.4(8) . . . . ? N511 Zn1 N441 N442 -85.5(8) . . . . ? N451 Zn1 N441 N442 177.6(8) . . . . ? N521 Zn1 N441 N442 -8.7(8) . . . . ? N111 Zn1 N441 N442 172.1(10) . . . . ? C445 N441 N442 C443 -1.3(9) . . . . ? Zn1 N441 N442 C443 172.3(6) . . . . ? C445 N441 N442 C438 -176.7(7) . . . . ? Zn1 N441 N442 C438 -3.2(12) . . . . ? C434 C438 N442 N441 84.9(9) . . . . ? C434 C438 N442 C443 -89.7(10) . . . . ? N441 N442 C443 C444 1.3(10) . . . . ? C438 N442 C443 C444 176.5(8) . . . . ? N442 C443 C444 C445 -0.7(10) . . . . ? N442 N441 C445 C444 0.8(9) . . . . ? Zn1 N441 C445 C444 -174.7(5) . . . . ? N442 N441 C445 C452 -175.1(7) . . . . ? Zn1 N441 C445 C452 9.5(10) . . . . ? C443 C444 C445 N441 -0.1(10) . . . . ? C443 C444 C445 C452 175.2(9) . . . . ? N121 Zn1 N451 C456 -68.7(8) . . . . ? N511 Zn1 N451 C456 97.4(8) . . . . ? N441 Zn1 N451 C456 -172.0(8) . . . . ? N521 Zn1 N451 C456 142.8(14) . . . . ? N111 Zn1 N451 C456 6.8(8) . . . . ? N121 Zn1 N451 C452 111.3(6) . . . . ? N511 Zn1 N451 C452 -82.5(6) . . . . ? N441 Zn1 N451 C452 8.1(6) . . . . ? N521 Zn1 N451 C452 -37.1(19) . . . . ? N111 Zn1 N451 C452 -173.1(6) . . . . ? C456 N451 C452 C453 -0.5(13) . . . . ? Zn1 N451 C452 C453 179.4(7) . . . . ? C456 N451 C452 C445 174.3(8) . . . . ? Zn1 N451 C452 C445 -5.8(10) . . . . ? N441 C445 C452 C453 172.2(8) . . . . ? C444 C445 C452 C453 -2.7(15) . . . . ? N441 C445 C452 N451 -2.6(12) . . . . ? C444 C445 C452 N451 -177.6(9) . . . . ? N451 C452 C453 C454 1.2(15) . . . . ? C445 C452 C453 C454 -173.1(9) . . . . ? C452 C453 C454 C455 -0.7(15) . . . . ? C453 C454 C455 C456 -0.5(15) . . . . ? C452 N451 C456 C455 -0.8(14) . . . . ? Zn1 N451 C456 C455 179.2(8) . . . . ? C454 C455 C456 N451 1.3(16) . . . . ? N121 Zn1 N511 C512 -51.3(13) . . . . ? N451 Zn1 N511 C512 -176.4(6) . . . . ? N441 Zn1 N511 C512 107.8(6) . . . . ? N521 Zn1 N511 C512 10.0(6) . . . . ? N111 Zn1 N511 C512 -84.0(6) . . . . ? N121 Zn1 N511 C516 121.3(11) . . . . ? N451 Zn1 N511 C516 -3.8(7) . . . . ? N441 Zn1 N511 C516 -79.6(7) . . . . ? N521 Zn1 N511 C516 -177.4(7) . . . . ? N111 Zn1 N511 C516 88.6(7) . . . . ? C516 N511 C512 C513 -1.8(12) . . . . ? Zn1 N511 C512 C513 171.3(6) . . . . ? C516 N511 C512 N522 177.7(7) . . . . ? Zn1 N511 C512 N522 -9.2(9) . . . . ? N511 C512 C513 C514 0.5(13) . . . . ? N522 C512 C513 C514 -179.1(8) . . . . ? C512 C513 C514 C515 1.3(14) . . . . ? C513 C514 C515 C516 -1.5(15) . . . . ? C512 N511 C516 C515 1.5(13) . . . . ? Zn1 N511 C516 C515 -170.9(7) . . . . ? C514 C515 C516 N511 0.1(15) . . . . ? N121 Zn1 N521 C525 -15.3(9) . . . . ? N511 Zn1 N521 C525 179.6(9) . . . . ? N451 Zn1 N521 C525 133.1(15) . . . . ? N441 Zn1 N521 C525 89.1(9) . . . . ? N111 Zn1 N521 C525 -91.1(9) . . . . ? N121 Zn1 N521 N522 156.0(5) . . . . ? N511 Zn1 N521 N522 -9.0(5) . . . . ? N451 Zn1 N521 N522 -55.6(18) . . . . ? N441 Zn1 N521 N522 -99.6(5) . . . . ? N111 Zn1 N521 N522 80.3(5) . . . . ? C525 N521 N522 C523 0.2(9) . . . . ? Zn1 N521 N522 C523 -174.6(5) . . . . ? C525 N521 N522 C512 -177.6(7) . . . . ? Zn1 N521 N522 C512 7.6(8) . . . . ? N511 C512 N522 N521 0.6(11) . . . . ? C513 C512 N522 N521 -179.8(7) . . . . ? N511 C512 N522 C523 -176.5(8) . . . . ? C513 C512 N522 C523 3.0(14) . . . . ? N521 N522 C523 C524 0.2(10) . . . . ? C512 N522 C523 C524 177.5(8) . . . . ? N522 C523 C524 C525 -0.6(10) . . . . ? C523 C524 C525 N521 0.7(10) . . . . ? C523 C524 C525 C531 176.3(8) . . . . ? N522 N521 C525 C524 -0.6(9) . . . . ? Zn1 N521 C525 C524 171.1(7) . . . . ? N522 N521 C525 C531 -176.4(7) . . . . ? Zn1 N521 C525 C531 -4.7(13) . . . . ? C524 C525 C531 C532 -83.9(11) . . . . ? N521 C525 C531 C532 91.3(10) . . . . ? C525 C531 C532 C533 179.2(9) . . . . ? C525 C531 C532 C537 -0.4(13) . . . . ? C537 C532 C533 C534 -2.0(15) . . . . ? C531 C532 C533 C534 178.4(9) . . . . ? C532 C533 C534 C535 1.9(15) . . . . ? C532 C533 C534 C538 -174.3(9) . . . . ? N542 C538 C534 C533 -166.4(9) 2_666 . . . ? N542 C538 C534 C535 17.6(14) 2_666 . . . ? C533 C534 C535 C536 -0.6(14) . . . . ? C538 C534 C535 C536 175.4(10) . . . . ? C534 C535 C536 C537 -0.5(15) . . . . ? C535 C536 C537 C532 0.4(15) . . . . ? C533 C532 C537 C536 0.9(14) . . . . ? C531 C532 C537 C536 -179.5(9) . . . . ? N311 Zn2 N541 N542 87.8(9) . . . . ? N251 Zn2 N541 N542 -90.0(9) . . . . ? N241 Zn2 N541 N542 -141.5(8) . . . . ? N321 Zn2 N541 N542 11.1(9) . . . . ? N551 Zn2 N541 N542 -176.3(9) . . . . ? N311 Zn2 N541 C545 -107.2(6) . . . . ? N251 Zn2 N541 C545 75.0(6) . . . . ? N241 Zn2 N541 C545 23.6(11) . . . . ? N321 Zn2 N541 C545 176.1(6) . . . . ? N551 Zn2 N541 C545 -11.3(6) . . . . ? C545 N541 N542 C543 1.2(9) . . . . ? Zn2 N541 N542 C543 167.3(7) . . . . ? C545 N541 N542 C538 169.2(7) . . . 2_666 ? Zn2 N541 N542 C538 -24.7(13) . . . 2_666 ? N541 N542 C543 C544 -1.4(10) . . . . ? C538 N542 C543 C544 -168.3(8) 2_666 . . . ? N542 C543 C544 C545 1.1(10) . . . . ? N542 N541 C545 C544 -0.5(10) . . . . ? Zn2 N541 C545 C544 -170.4(6) . . . . ? N542 N541 C545 C552 -179.2(7) . . . . ? Zn2 N541 C545 C552 10.8(10) . . . . ? C543 C544 C545 N541 -0.4(11) . . . . ? C543 C544 C545 C552 178.1(9) . . . . ? N311 Zn2 N551 C556 -85.6(7) . . . . ? N251 Zn2 N551 C556 89.0(7) . . . . ? N541 Zn2 N551 C556 -179.4(7) . . . . ? N241 Zn2 N551 C556 11.8(7) . . . . ? N321 Zn2 N551 C556 -89(2) . . . . ? N311 Zn2 N551 C552 104.2(6) . . . . ? N251 Zn2 N551 C552 -81.2(6) . . . . ? N541 Zn2 N551 C552 10.5(6) . . . . ? N241 Zn2 N551 C552 -158.4(6) . . . . ? N321 Zn2 N551 C552 101(2) . . . . ? C556 N551 C552 C553 -1.5(12) . . . . ? Zn2 N551 C552 C553 169.4(7) . . . . ? C556 N551 C552 C545 -179.3(8) . . . . ? Zn2 N551 C552 C545 -8.5(9) . . . . ? N541 C545 C552 N551 -1.1(12) . . . . ? C544 C545 C552 N551 -179.5(9) . . . . ? N541 C545 C552 C553 -178.8(8) . . . . ? C544 C545 C552 C553 2.7(15) . . . . ? N551 C552 C553 C554 1.0(13) . . . . ? C545 C552 C553 C554 178.7(8) . . . . ? C552 C553 C554 C555 0.3(14) . . . . ? C553 C554 C555 C556 -1.1(14) . . . . ? C552 N551 C556 C555 0.7(13) . . . . ? Zn2 N551 C556 C555 -168.8(6) . . . . ? C554 C555 C556 N551 0.6(14) . . . . ? N211 Zn3 N611 C616 114(3) . . . . ? N151 Zn3 N611 C616 -92.9(9) . . . . ? N141 Zn3 N611 C616 -17.3(9) . . . . ? N621 Zn3 N611 C616 179.1(9) . . . . ? N221 Zn3 N611 C616 84.1(9) . . . . ? N211 Zn3 N611 C612 -72(3) . . . . ? N151 Zn3 N611 C612 80.4(7) . . . . ? N141 Zn3 N611 C612 156.0(7) . . . . ? N621 Zn3 N611 C612 -7.6(6) . . . . ? N221 Zn3 N611 C612 -102.6(7) . . . . ? C616 N611 C612 C613 -0.6(14) . . . . ? Zn3 N611 C612 C613 -174.5(7) . . . . ? C616 N611 C612 C625 177.1(9) . . . . ? Zn3 N611 C612 C625 3.2(11) . . . . ? N611 C612 C613 C614 0.3(14) . . . . ? C625 C612 C613 C614 -177.2(10) . . . . ? C612 C613 C614 C615 0.4(15) . . . . ? C613 C614 C615 C616 -0.7(15) . . . . ? C612 N611 C616 C615 0.2(16) . . . . ? Zn3 N611 C616 C615 173.2(7) . . . . ? C614 C615 C616 N611 0.4(15) . . . . ? N211 Zn3 N621 N622 -20.9(10) . . . . ? N611 Zn3 N621 N622 164.3(10) . . . . ? N151 Zn3 N621 N622 70.0(10) . . . . ? N141 Zn3 N621 N622 110.9(10) . . . . ? N221 Zn3 N621 N622 -97.8(10) . . . . ? N211 Zn3 N621 C625 -174.5(6) . . . . ? N611 Zn3 N621 C625 10.8(6) . . . . ? N151 Zn3 N621 C625 -83.6(6) . . . . ? N141 Zn3 N621 C625 -42.7(11) . . . . ? N221 Zn3 N621 C625 108.6(6) . . . . ? C625 N621 N622 C623 -2.5(11) . . . . ? Zn3 N621 N622 C623 -156.7(8) . . . . ? C625 N621 N622 C631 -175.0(8) . . . . ? Zn3 N621 N622 C631 30.8(15) . . . . ? N621 N622 C623 C624 2.8(12) . . . . ? C631 N622 C623 C624 174.9(9) . . . . ? N622 C623 C624 C625 -1.9(12) . . . . ? N622 N621 C625 C612 -175.9(9) . . . . ? Zn3 N621 C625 C612 -13.3(11) . . . . ? N622 N621 C625 C624 1.3(10) . . . . ? Zn3 N621 C625 C624 163.9(6) . . . . ? N611 C612 C625 N621 7.4(14) . . . . ? C613 C612 C625 N621 -175.1(9) . . . . ? N611 C612 C625 C624 -169.1(9) . . . . ? C613 C612 C625 C624 8.5(17) . . . . ? C623 C624 C625 N621 0.4(11) . . . . ? C623 C624 C625 C612 177.2(10) . . . . ? N621 N622 C631 C632 71.7(12) . . . . ? C623 N622 C631 C632 -99.5(11) . . . . ? N622 C631 C632 C637 -146.4(8) . . . . ? N622 C631 C632 C633 34.5(13) . . . . ? C635 C634 C633 C632 1.0(14) . . . . ? C638 C634 C633 C632 -175.6(8) . . . . ? C637 C632 C633 C634 1.6(14) . . . . ? C631 C632 C633 C634 -179.3(9) . . . . ? C633 C634 C635 C636 -1.1(13) . . . . ? C638 C634 C635 C636 175.5(8) . . . . ? C634 C635 C636 C637 -1.5(14) . . . . ? C635 C636 C637 C632 4.2(15) . . . . ? C633 C632 C637 C636 -4.1(14) . . . . ? C631 C632 C637 C636 176.7(9) . . . . ? N651 Zn4 N641 C645 -8.3(6) . . . . ? N351 Zn4 N641 C645 167.1(6) . . . . ? N341 Zn4 N641 C645 89.7(6) . . . . ? N411 Zn4 N641 C645 -38(3) . . . . ? N421 Zn4 N641 C645 -100.8(6) . . . . ? N651 Zn4 N641 N642 -170.3(9) . . . . ? N351 Zn4 N641 N642 5.1(9) . . . . ? N341 Zn4 N641 N642 -72.3(9) . . . . ? N411 Zn4 N641 N642 160(2) . . . . ? N421 Zn4 N641 N642 97.2(9) . . . . ? C645 N641 N642 C643 -1.2(9) . . . . ? Zn4 N641 N642 C643 161.4(7) . . . . ? C645 N641 N642 C638 -178.8(7) . . . 2_666 ? Zn4 N641 N642 C638 -16.2(13) . . . 2_666 ? N641 N642 C643 C644 1.6(10) . . . . ? C638 N642 C643 C644 179.1(8) 2_666 . . . ? N642 C643 C644 C645 -1.3(10) . . . . ? N642 N641 C645 C644 0.3(10) . . . . ? Zn4 N641 C645 C644 -168.6(6) . . . . ? N642 N641 C645 C652 -179.2(7) . . . . ? Zn4 N641 C645 C652 11.8(10) . . . . ? C643 C644 C645 N641 0.6(11) . . . . ? C643 C644 C645 C652 -179.9(9) . . . . ? N351 Zn4 N651 C652 -28(2) . . . . ? N341 Zn4 N651 C652 -89.9(6) . . . . ? N411 Zn4 N651 C652 -179.0(6) . . . . ? N421 Zn4 N651 C652 105.3(6) . . . . ? N641 Zn4 N651 C652 3.8(6) . . . . ? N351 Zn4 N651 C656 152.5(15) . . . . ? N341 Zn4 N651 C656 90.3(7) . . . . ? N411 Zn4 N651 C656 1.3(7) . . . . ? N421 Zn4 N651 C656 -74.4(7) . . . . ? N641 Zn4 N651 C656 -176.0(7) . . . . ? C656 N651 C652 C653 -1.3(12) . . . . ? Zn4 N651 C652 C653 178.9(6) . . . . ? C656 N651 C652 C645 -179.1(7) . . . . ? Zn4 N651 C652 C645 1.2(10) . . . . ? N641 C645 C652 N651 -9.3(12) . . . . ? C644 C645 C652 N651 171.2(9) . . . . ? N641 C645 C652 C653 172.9(8) . . . . ? C644 C645 C652 C653 -6.6(15) . . . . ? N651 C652 C653 C654 0.3(13) . . . . ? C645 C652 C653 C654 177.9(8) . . . . ? C652 C653 C654 C655 -0.4(14) . . . . ? C653 C654 C655 C656 1.6(14) . . . . ? C652 N651 C656 C655 2.6(13) . . . . ? Zn4 N651 C656 C655 -177.6(7) . . . . ? C654 C655 C656 N651 -2.7(14) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.682 _refine_diff_density_min -1.173 _refine_diff_density_rms 0.110 #===END data_imw249m _database_code_depnum_ccdc_archive 'CCDC 287972' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C216 H180 Co6 N54), 19(C H3 N O2), 21(Cl O4)' _chemical_formula_sum 'C451 H417 Cl21 Co12 N127 O122' _chemical_formula_weight 11019.73 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' _cell_length_a 29.108(5) _cell_length_b 26.238(4) _cell_length_c 37.671(6) _cell_angle_alpha 90.00 _cell_angle_beta 91.369(4) _cell_angle_gamma 90.00 _cell_volume 28762(8) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6531 _cell_measurement_theta_min 4.298 _cell_measurement_theta_max 50.627 _exptl_crystal_description BLOCK _exptl_crystal_colour SALMON _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.272 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 11338 _exptl_absorpt_coefficient_mu 0.516 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7823 _exptl_absorpt_correction_T_max 0.9128 _exptl_absorpt_process_details sad-abs _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'Bruker smart 1000' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 100 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 246697 _diffrn_reflns_av_R_equivalents 0.2811 _diffrn_reflns_av_sigmaI/netI 0.7454 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_limit_l_max 47 _diffrn_reflns_theta_min 1.08 _diffrn_reflns_theta_max 27.61 _reflns_number_total 65214 _reflns_number_gt 9989 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0161P)^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 CONSTR _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 65214 _refine_ls_number_parameters 1052 _refine_ls_number_restraints 1549 _refine_ls_R_factor_all 0.3656 _refine_ls_R_factor_gt 0.1519 _refine_ls_wR_factor_ref 0.2682 _refine_ls_wR_factor_gt 0.2516 _refine_ls_goodness_of_fit_ref 1.231 _refine_ls_restrained_S_all 1.274 _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 Co1 Co 0.28531(8) 0.80032(8) 0.99872(6) 0.0357(6) Uani 1 1 d U . . Co2 Co 0.56281(8) 0.84258(8) 0.86618(6) 0.0459(7) Uani 1 1 d U . . Co3 Co 0.11595(7) 1.01012(7) 0.82981(5) 0.0274(6) Uani 1 1 d U . . Co4 Co 0.32765(7) 0.31929(7) 0.49417(6) 0.0337(6) Uani 1 1 d U . . Co5 Co 0.56296(7) 0.32706(8) 0.68085(6) 0.0375(6) Uani 1 1 d U . . Co6 Co 0.12269(7) 0.49630(8) 0.64992(6) 0.0367(6) Uani 1 1 d U . . N11A N 0.3081(3) 0.8478(3) 1.04113(18) 0.025(3) Uiso 1 1 d GU . . C12A C 0.3515(3) 0.8360(3) 1.0550(3) 0.061(6) Uiso 1 1 d GU . . C13A C 0.3665(3) 0.8573(4) 1.0870(3) 0.072(6) Uiso 1 1 d GU . . H13A H 0.3962 0.8493 1.0964 0.086 Uiso 1 1 calc R . . C14A C 0.3381(4) 0.8904(3) 1.10514(19) 0.040(5) Uiso 1 1 d GU . . H14A H 0.3484 0.9050 1.1270 0.048 Uiso 1 1 calc R . . C15A C 0.2947(3) 0.9022(3) 1.0913(2) 0.045(5) Uiso 1 1 d GU . . H15A H 0.2753 0.9248 1.1037 0.054 Uiso 1 1 calc R . . C16A C 0.2797(2) 0.8809(3) 1.0593(2) 0.037(5) Uiso 1 1 d GU . . H16A H 0.2500 0.8889 1.0498 0.045 Uiso 1 1 calc R . . N21A N 0.3539(2) 0.7765(4) 1.0063(3) 0.032(4) Uiso 1 1 d GU . . N22A N 0.3853(4) 0.7406(3) 0.9926(2) 0.074(5) Uiso 1 1 d GU . . C23A C 0.4266(3) 0.7434(4) 1.0133(3) 0.048(5) Uiso 1 1 d GU . . H23A H 0.4535 0.7236 1.0099 0.058 Uiso 1 1 calc R . . C24A C 0.4207(3) 0.7811(4) 1.0398(2) 0.047(5) Uiso 1 1 d GU . . H24A H 0.4430 0.7909 1.0574 0.056 Uiso 1 1 calc R . . C25A C 0.3758(3) 0.8015(3) 1.0355(2) 0.042(5) Uiso 1 1 d GU . . C31A C 0.3739(5) 0.7067(6) 0.9661(4) 0.056(5) Uiso 1 1 d U . . H31A H 0.3420 0.7134 0.9577 0.067 Uiso 1 1 calc R . . H31B H 0.3750 0.6717 0.9759 0.067 Uiso 1 1 calc R . . C32A C 0.4063(3) 0.7097(4) 0.9338(2) 0.043(5) Uiso 1 1 d GU . . C33A C 0.4080(3) 0.7555(3) 0.9154(3) 0.041(5) Uiso 1 1 d GU . . H33A H 0.3902 0.7837 0.9229 0.049 Uiso 1 1 calc R . . C34A C 0.4355(3) 0.7601(3) 0.8859(3) 0.039(5) Uiso 1 1 d GU . . C35A C 0.4615(3) 0.7188(4) 0.8749(2) 0.055(5) Uiso 1 1 d GU . . H35A H 0.4804 0.7219 0.8548 0.066 Uiso 1 1 calc R . . C36A C 0.4599(3) 0.6730(3) 0.8934(3) 0.059(5) Uiso 1 1 d GU . . H36A H 0.4777 0.6447 0.8858 0.071 Uiso 1 1 calc R . . C37A C 0.4323(4) 0.6684(3) 0.9228(3) 0.055(5) Uiso 1 1 d GU . . H37A H 0.4312 0.6371 0.9354 0.066 Uiso 1 1 calc R . . C38A C 0.4367(6) 0.8110(6) 0.8653(4) 0.067(6) Uiso 1 1 d U . . H38A H 0.4047 0.8220 0.8600 0.080 Uiso 1 1 calc R . . H38B H 0.4513 0.8373 0.8807 0.080 Uiso 1 1 calc R . . N41A N 0.5056(3) 0.8249(3) 0.8330(2) 0.029(3) Uiso 1 1 d GU . . N42A N 0.4591(3) 0.8089(3) 0.83487(19) 0.030(3) Uiso 1 1 d GU . . C43A C 0.4456(2) 0.7891(3) 0.8011(2) 0.026(4) Uiso 1 1 d GU . . H43A H 0.4162 0.7757 0.7948 0.032 Uiso 1 1 calc R . . C44A C 0.4837(3) 0.7929(4) 0.77845(17) 0.036(4) Uiso 1 1 d GU . . H44A H 0.4843 0.7824 0.7543 0.043 Uiso 1 1 calc R . . C45A C 0.5208(2) 0.8150(4) 0.7982(2) 0.046(5) Uiso 1 1 d GU . . N51A N 0.5917(4) 0.8465(3) 0.81755(19) 0.037(4) Uiso 1 1 d GU . . C52A C 0.5626(3) 0.8307(3) 0.7899(3) 0.040(5) Uiso 1 1 d GU . . C53A C 0.5776(4) 0.8317(4) 0.7552(2) 0.069(6) Uiso 1 1 d GU . . H53A H 0.5577 0.8209 0.7363 0.083 Uiso 1 1 calc R . . C54A C 0.6217(4) 0.8486(4) 0.7480(2) 0.075(6) Uiso 1 1 d GU . . H54A H 0.6319 0.8492 0.7243 0.090 Uiso 1 1 calc R . . C55A C 0.6508(3) 0.8644(4) 0.7757(3) 0.083(7) Uiso 1 1 d GU . . H55A H 0.6809 0.8759 0.7708 0.100 Uiso 1 1 calc R . . C56A C 0.6358(3) 0.8634(3) 0.8104(3) 0.066(6) Uiso 1 1 d GU . . H56A H 0.6557 0.8742 0.8293 0.079 Uiso 1 1 calc R . . N11B N 0.2641(3) 0.7533(4) 0.9562(2) 0.049(4) Uiso 1 1 d GU . . C12B C 0.2786(3) 0.7719(3) 0.9238(3) 0.044(5) Uiso 1 1 d GU . . C13B C 0.2698(3) 0.7444(4) 0.8928(2) 0.056(5) Uiso 1 1 d GU . . H13B H 0.2797 0.7572 0.8707 0.067 Uiso 1 1 calc R . . C14B C 0.2466(4) 0.6982(4) 0.8943(2) 0.115(8) Uiso 1 1 d GU . . H14B H 0.2406 0.6794 0.8731 0.139 Uiso 1 1 calc R . . C15B C 0.2321(3) 0.6796(3) 0.9267(3) 0.062(6) Uiso 1 1 d GU . . H15B H 0.2162 0.6480 0.9277 0.075 Uiso 1 1 calc R . . C16B C 0.2409(3) 0.7071(4) 0.9576(2) 0.056(5) Uiso 1 1 d GU . . H16B H 0.2310 0.6943 0.9798 0.068 Uiso 1 1 calc R . . N21B N 0.3041(3) 0.8450(4) 0.9547(2) 0.039(4) Uiso 1 1 d GU . . N22B N 0.3258(4) 0.8920(4) 0.9470(3) 0.105(6) Uiso 1 1 d GU . . C23B C 0.3293(4) 0.8959(4) 0.9095(3) 0.057(5) Uiso 1 1 d GU . . H23B H 0.3424 0.9235 0.8970 0.068 Uiso 1 1 calc R . . C24B C 0.3097(4) 0.8512(5) 0.8941(2) 0.104(8) Uiso 1 1 d GU . . H24B H 0.3075 0.8437 0.8695 0.125 Uiso 1 1 calc R . . C25B C 0.2942(3) 0.8198(3) 0.9221(3) 0.043(5) Uiso 1 1 d GU . . C31B C 0.3386(6) 0.9228(7) 0.9728(5) 0.086(7) Uiso 1 1 d U . . H31C H 0.3200 0.9140 0.9936 0.103 Uiso 1 1 calc R . . H31D H 0.3295 0.9577 0.9655 0.103 Uiso 1 1 calc R . . C32B C 0.3888(3) 0.9253(4) 0.9857(3) 0.041(5) Uiso 1 1 d GU . . C33B C 0.4211(4) 0.9115(4) 0.9609(2) 0.049(5) Uiso 1 1 d GU . . H33B H 0.4114 0.9002 0.9380 0.059 Uiso 1 1 calc R . . C34B C 0.4678(4) 0.9144(4) 0.9696(3) 0.069(6) Uiso 1 1 d GU . . C35B C 0.4820(3) 0.9310(4) 1.0031(3) 0.073(6) Uiso 1 1 d GU . . H35B H 0.5139 0.9330 1.0090 0.087 Uiso 1 1 calc R . . C36B C 0.4497(4) 0.9448(4) 1.0279(2) 0.104(8) Uiso 1 1 d GU . . H36B H 0.4595 0.9562 1.0508 0.125 Uiso 1 1 calc R . . C37B C 0.4031(4) 0.9419(4) 1.0192(3) 0.066(6) Uiso 1 1 d GU . . H37B H 0.3810 0.9513 1.0362 0.080 Uiso 1 1 calc R . . C38B C 0.5017(5) 0.9024(6) 0.9409(4) 0.058(6) Uiso 1 1 d U . . H38C H 0.4884 0.9105 0.9171 0.070 Uiso 1 1 calc R . . H38D H 0.5303 0.9224 0.9446 0.070 Uiso 1 1 calc R . . N41B N 0.5324(3) 0.8239(4) 0.9153(2) 0.029(3) Uiso 1 1 d GU . . N42B N 0.5109(3) 0.8482(3) 0.9442(3) 0.052(4) Uiso 1 1 d GU . . C43B C 0.5063(3) 0.8117(4) 0.9717(2) 0.070(6) Uiso 1 1 d GU . . H43B H 0.4931 0.8176 0.9942 0.084 Uiso 1 1 calc R . . C44B C 0.5249(4) 0.7648(3) 0.9598(3) 0.056(5) Uiso 1 1 d GU . . H44B H 0.5263 0.7339 0.9729 0.067 Uiso 1 1 calc R . . C45B C 0.5410(3) 0.7724(3) 0.9249(3) 0.053(5) Uiso 1 1 d GU . . N51B N 0.5759(3) 0.7610(3) 0.8710(3) 0.063(5) Uiso 1 1 d GU . . C52B C 0.5615(3) 0.7394(4) 0.9026(3) 0.052(5) Uiso 1 1 d GU . . C53B C 0.5695(3) 0.6880(4) 0.9093(2) 0.077(6) Uiso 1 1 d GU . . H53B H 0.5597 0.6732 0.9309 0.092 Uiso 1 1 calc R . . C54B C 0.5918(3) 0.6582(3) 0.8845(3) 0.058(5) Uiso 1 1 d GU . . H54B H 0.5972 0.6231 0.8892 0.069 Uiso 1 1 calc R . . C55B C 0.6061(3) 0.6798(4) 0.8530(3) 0.059(5) Uiso 1 1 d GU . . H55B H 0.6214 0.6595 0.8360 0.071 Uiso 1 1 calc R . . C56B C 0.5982(3) 0.7312(4) 0.8462(2) 0.060(6) Uiso 1 1 d GU . . H56B H 0.6080 0.7460 0.8246 0.072 Uiso 1 1 calc R . . N11C N 0.2611(3) 0.7528(3) 1.04028(18) 0.031(3) Uiso 1 1 d GU . . C12C C 0.2186(3) 0.7669(3) 1.0532(2) 0.040(5) Uiso 1 1 d GU . . C13C C 0.2039(3) 0.7471(4) 1.0852(3) 0.044(5) Uiso 1 1 d GU . . H13C H 0.1749 0.7567 1.0941 0.053 Uiso 1 1 calc R . . C14C C 0.2317(4) 0.7133(4) 1.10432(19) 0.073(6) Uiso 1 1 d GU . . H14C H 0.2217 0.6998 1.1262 0.087 Uiso 1 1 calc R . . C15C C 0.2742(3) 0.6992(3) 1.0914(2) 0.044(5) Uiso 1 1 d GU . . H15C H 0.2932 0.6761 1.1045 0.052 Uiso 1 1 calc R . . C16C C 0.2889(2) 0.7190(3) 1.0594(2) 0.040(5) Uiso 1 1 d GU . . H16C H 0.3180 0.7094 1.0505 0.048 Uiso 1 1 calc R . . N21C N 0.2156(2) 0.8236(3) 1.0049(2) 0.039(4) Uiso 1 1 d GU . . N22C N 0.1836(3) 0.8581(3) 0.98901(19) 0.040(4) Uiso 1 1 d GU . . C23C C 0.1428(3) 0.8566(3) 1.0089(3) 0.044(5) Uiso 1 1 d GU . . H23C H 0.1157 0.8759 1.0042 0.053 Uiso 1 1 calc R . . C24C C 0.1496(3) 0.8212(4) 1.0371(2) 0.046(5) Uiso 1 1 d GU . . H24C H 0.1278 0.8127 1.0545 0.055 Uiso 1 1 calc R . . C25C C 0.1946(3) 0.8008(3) 1.0346(2) 0.036(4) Uiso 1 1 d GU . . C31C C 0.1963(5) 0.8874(5) 0.9588(3) 0.026(4) Uiso 1 1 d U . . H31E H 0.2301 0.8912 0.9588 0.031 Uiso 1 1 calc R . . H31F H 0.1826 0.9218 0.9605 0.031 Uiso 1 1 calc R . . C32C C 0.1805(3) 0.8631(4) 0.9247(2) 0.037(4) Uiso 1 1 d GU . . C33C C 0.1939(3) 0.8883(3) 0.8942(3) 0.035(4) Uiso 1 1 d GU . . H33C H 0.2127 0.9178 0.8960 0.042 Uiso 1 1 calc R . . C34C C 0.1798(3) 0.8702(4) 0.8610(2) 0.046(5) Uiso 1 1 d GU . . C35C C 0.1523(3) 0.8270(4) 0.8584(2) 0.048(5) Uiso 1 1 d GU . . H35C H 0.1427 0.8147 0.8357 0.058 Uiso 1 1 calc R . . C36C C 0.1389(3) 0.8018(3) 0.8889(3) 0.077(6) Uiso 1 1 d GU . . H36C H 0.1202 0.7723 0.8871 0.092 Uiso 1 1 calc R . . C37C C 0.1530(3) 0.8199(4) 0.9221(2) 0.031(4) Uiso 1 1 d GU . . H37C H 0.1439 0.8027 0.9429 0.037 Uiso 1 1 calc R . . C38C C 0.1925(5) 0.8919(5) 0.8244(4) 0.044(5) Uiso 1 1 d U . . H38E H 0.2149 0.8694 0.8128 0.053 Uiso 1 1 calc R . . H38F H 0.1647 0.8948 0.8088 0.053 Uiso 1 1 calc R . . N41C N 0.1859(2) 0.9874(4) 0.8299(2) 0.032(3) Uiso 1 1 d GU . . N42C N 0.2125(3) 0.9421(2) 0.8310(2) 0.026(3) Uiso 1 1 d GU . . C43C C 0.2591(3) 0.9559(3) 0.8377(2) 0.029(4) Uiso 1 1 d GU . . H43C H 0.2844 0.9332 0.8398 0.035 Uiso 1 1 calc R . . C44C C 0.2612(3) 1.0098(3) 0.8408(2) 0.034(4) Uiso 1 1 d GU . . H44C H 0.2882 1.0295 0.8452 0.041 Uiso 1 1 calc R . . C45C C 0.2160(3) 1.0293(2) 0.8359(2) 0.031(4) Uiso 1 1 d GU . . N51C N 0.1525(3) 1.0812(3) 0.8313(2) 0.027(3) Uiso 1 1 d GU . . C52C C 0.2001(3) 1.0782(3) 0.8347(2) 0.045(5) Uiso 1 1 d GU . . C53C C 0.2263(2) 1.1225(4) 0.8357(2) 0.038(5) Uiso 1 1 d GU . . H53C H 0.2588 1.1205 0.8381 0.046 Uiso 1 1 calc R . . C54C C 0.2049(3) 1.1698(3) 0.8333(2) 0.044(5) Uiso 1 1 d GU . . H54C H 0.2228 1.2001 0.8339 0.053 Uiso 1 1 calc R . . C55C C 0.1573(3) 1.1728(3) 0.8298(2) 0.023(4) Uiso 1 1 d GU . . H55C H 0.1427 1.2051 0.8281 0.028 Uiso 1 1 calc R . . C56C C 0.1311(2) 1.1284(3) 0.8288(2) 0.045(5) Uiso 1 1 d GU . . H56C H 0.0986 1.1305 0.8265 0.054 Uiso 1 1 calc R . . N11D N 0.1191(3) 1.0041(3) 0.88605(16) 0.027(3) Uiso 1 1 d GU . . C12D C 0.0926(3) 0.9654(3) 0.9002(3) 0.048(5) Uiso 1 1 d GU . . C13D C 0.0901(3) 0.9597(3) 0.9368(3) 0.050(5) Uiso 1 1 d GU . . H13D H 0.0720 0.9332 0.9465 0.060 Uiso 1 1 calc R . . C14D C 0.1142(3) 0.9928(4) 0.95924(17) 0.064(6) Uiso 1 1 d GU . . H14D H 0.1126 0.9889 0.9843 0.076 Uiso 1 1 calc R . . C15D C 0.1408(3) 1.0315(3) 0.9451(2) 0.037(5) Uiso 1 1 d GU . . H15D H 0.1573 1.0541 0.9605 0.044 Uiso 1 1 calc R . . C16D C 0.1432(3) 1.0371(3) 0.9085(2) 0.033(4) Uiso 1 1 d GU . . H16D H 0.1613 1.0636 0.8988 0.040 Uiso 1 1 calc R . . N21D N 0.0845(3) 0.9394(3) 0.8403(2) 0.024(3) Uiso 1 1 d GU . . N22D N 0.0601(3) 0.9017(4) 0.82046(18) 0.047(4) Uiso 1 1 d GU . . C23D C 0.0336(3) 0.8729(3) 0.8444(3) 0.071(6) Uiso 1 1 d GU . . H23D H 0.0139 0.8452 0.8383 0.085 Uiso 1 1 calc R . . C24D C 0.0415(3) 0.8928(4) 0.8790(2) 0.048(5) Uiso 1 1 d GU . . H24D H 0.0281 0.8807 0.9002 0.058 Uiso 1 1 calc R . . C25D C 0.0729(3) 0.9339(4) 0.8765(2) 0.033(4) Uiso 1 1 d GU . . C31D C 0.0659(5) 0.8957(6) 0.7820(4) 0.061(6) Uiso 1 1 d U . . H31G H 0.0671 0.8590 0.7759 0.073 Uiso 1 1 calc R . . H31H H 0.0951 0.9116 0.7749 0.073 Uiso 1 1 calc R . . C32D C 0.0254(3) 0.9210(3) 0.7620(2) 0.031(4) Uiso 1 1 d GU . . C33D C 0.0309(3) 0.9226(3) 0.7255(3) 0.029(4) Uiso 1 1 d GU . . H33D H 0.0575 0.9082 0.7153 0.035 Uiso 1 1 calc R . . C34D C -0.0026(4) 0.9452(4) 0.70380(18) 0.058(5) Uiso 1 1 d GU . . C35D C -0.0415(3) 0.9663(3) 0.7186(3) 0.045(5) Uiso 1 1 d GU . . H35D H -0.0644 0.9817 0.7038 0.054 Uiso 1 1 calc R . . C36D C -0.0470(3) 0.9647(3) 0.7552(3) 0.056(5) Uiso 1 1 d GU . . H36D H -0.0736 0.9791 0.7653 0.068 Uiso 1 1 calc R . . C37D C -0.0135(4) 0.9421(4) 0.77688(18) 0.046(5) Uiso 1 1 d GU . . H37D H -0.0172 0.9410 0.8019 0.055 Uiso 1 1 calc R . . C38D C 0.0117(5) 0.9510(5) 0.6629(3) 0.038(5) Uiso 1 1 d U . . H38G H 0.0336 0.9796 0.6606 0.045 Uiso 1 1 calc R . . H38H H 0.0271 0.9194 0.6550 0.045 Uiso 1 1 calc R . . N41D N -0.0559(3) 0.9208(3) 0.6317(2) 0.031(3) Uiso 1 1 d GU . . N42D N -0.0246(3) 0.9593(4) 0.6431(2) 0.048(4) Uiso 1 1 d GU . . C43D C -0.0423(4) 1.0070(3) 0.6314(3) 0.053(5) Uiso 1 1 d GU . . H43D H -0.0283 1.0393 0.6353 0.063 Uiso 1 1 calc R . . C44D C -0.0845(3) 0.9980(4) 0.6128(3) 0.062(6) Uiso 1 1 d GU . . H44D H -0.1038 1.0232 0.6021 0.074 Uiso 1 1 calc R . . C45D C -0.0930(3) 0.9447(4) 0.6130(2) 0.052(5) Uiso 1 1 d GU . . N51D N -0.1228(4) 0.8623(6) 0.6038(3) 0.075(5) Uiso 1 1 d GU . . C52D C -0.1256(5) 0.9146(5) 0.5983(4) 0.120(8) Uiso 1 1 d GU . . C53D C -0.1560(6) 0.9341(4) 0.5728(4) 0.147(10) Uiso 1 1 d GU . . H53D H -0.1579 0.9698 0.5690 0.176 Uiso 1 1 calc R . . C54D C -0.1838(4) 0.9013(8) 0.5528(3) 0.209(13) Uiso 1 1 d GU . . H54D H -0.2046 0.9146 0.5353 0.251 Uiso 1 1 calc R . . C55D C -0.1810(4) 0.8490(7) 0.5583(3) 0.163(10) Uiso 1 1 d GU . . H55D H -0.2000 0.8265 0.5446 0.196 Uiso 1 1 calc R . . C56D C -0.1506(5) 0.8294(4) 0.5838(4) 0.106(8) Uiso 1 1 d GU . . H56D H -0.1487 0.7937 0.5876 0.127 Uiso 1 1 calc R . . N11E N 0.0504(2) 1.0455(3) 0.8279(2) 0.021(3) Uiso 1 1 d GU . . C12E C 0.0343(3) 1.0584(3) 0.79406(19) 0.038(5) Uiso 1 1 d GU . . C13E C -0.0092(3) 1.0795(3) 0.78936(18) 0.024(4) Uiso 1 1 d GU . . H13E H -0.0202 1.0884 0.7662 0.029 Uiso 1 1 calc R . . C14E C -0.0367(2) 1.0877(3) 0.8185(3) 0.037(5) Uiso 1 1 d GU . . H14E H -0.0664 1.1021 0.8153 0.045 Uiso 1 1 calc R . . C15E C -0.0206(3) 1.0747(3) 0.8524(2) 0.058(5) Uiso 1 1 d GU . . H15E H -0.0394 1.0803 0.8723 0.070 Uiso 1 1 calc R . . C16E C 0.0229(3) 1.0536(3) 0.85706(17) 0.025(4) Uiso 1 1 d GU . . H16E H 0.0339 1.0448 0.8802 0.030 Uiso 1 1 calc R . . N21E N 0.1020(3) 1.0176(3) 0.77510(18) 0.034(4) Uiso 1 1 d GU . . N22E N 0.1259(2) 1.0109(3) 0.7430(2) 0.018(3) Uiso 1 1 d GU . . C23E C 0.1000(3) 1.0348(4) 0.71528(17) 0.062(6) Uiso 1 1 d GU . . H23E H 0.1079 1.0362 0.6910 0.074 Uiso 1 1 calc R . . C24E C 0.0601(3) 1.0563(3) 0.7302(3) 0.039(5) Uiso 1 1 d GU . . H24E H 0.0367 1.0746 0.7177 0.047 Uiso 1 1 calc R . . C25E C 0.0613(3) 1.0457(4) 0.7672(2) 0.043(5) Uiso 1 1 d GU . . C31E C 0.1660(4) 0.9835(5) 0.7388(4) 0.033(4) Uiso 1 1 d U . . H31I H 0.1662 0.9702 0.7142 0.039 Uiso 1 1 calc R . . H31J H 0.1655 0.9537 0.7550 0.039 Uiso 1 1 calc R . . C32E C 0.2500 0.9900(8) 0.7500 0.042(7) Uiso 1 2 d SU . . H32A H 0.2500 0.9538 0.7500 0.050 Uiso 1 2 calc SR . . C33E C 0.2075(4) 1.0105(5) 0.7453(3) 0.015(3) Uiso 1 1 d U . . C34E C 0.2070(5) 1.0634(5) 0.7464(3) 0.031(4) Uiso 1 1 d U . . H34E H 0.1785 1.0810 0.7448 0.038 Uiso 1 1 calc R . . C35E C 0.2500 1.0925(9) 0.7500 0.050(7) Uiso 1 2 d SU . . H35$ H 0.2500 1.1287 0.7500 0.060 Uiso 1 2 calc SR . . N11F N 0.3391(3) 0.2394(3) 0.4871(2) 0.043(4) Uiso 1 1 d GU . . C12F C 0.3827(3) 0.2207(3) 0.4954(2) 0.029(4) Uiso 1 1 d GU . . C13F C 0.3918(3) 0.1689(4) 0.4921(2) 0.053(5) Uiso 1 1 d GU . . H13F H 0.4216 0.1562 0.4978 0.064 Uiso 1 1 calc R . . C14F C 0.3573(4) 0.1358(3) 0.4806(2) 0.058(6) Uiso 1 1 d GU . . H14F H 0.3635 0.1004 0.4784 0.070 Uiso 1 1 calc R . . C15F C 0.3136(3) 0.1545(3) 0.4723(2) 0.050(5) Uiso 1 1 d GU . . H15F H 0.2900 0.1319 0.4645 0.060 Uiso 1 1 calc R . . C16F C 0.3045(2) 0.2063(4) 0.4756(2) 0.044(5) Uiso 1 1 d GU . . H16F H 0.2747 0.2190 0.4699 0.053 Uiso 1 1 calc R . . N21F N 0.3981(2) 0.3107(3) 0.5091(2) 0.024(3) Uiso 1 1 d GU . . N22F N 0.4358(3) 0.3400(2) 0.5222(2) 0.025(3) Uiso 1 1 d GU . . C23F C 0.4740(2) 0.3068(4) 0.5270(2) 0.065(6) Uiso 1 1 d GU . . H23F H 0.5038 0.3163 0.5355 0.078 Uiso 1 1 calc R . . C24F C 0.4598(3) 0.2570(3) 0.5169(2) 0.026(4) Uiso 1 1 d GU . . H24F H 0.4784 0.2272 0.5175 0.031 Uiso 1 1 calc R . . C25F C 0.4129(3) 0.2594(3) 0.5059(2) 0.030(4) Uiso 1 1 d GU . . C31F C 0.4309(4) 0.3955(5) 0.5250(3) 0.027(4) Uiso 1 1 d U . . H31K H 0.4033 0.4042 0.5386 0.032 Uiso 1 1 calc R . . H31L H 0.4278 0.4110 0.5010 0.032 Uiso 1 1 calc R . . C32F C 0.4744(3) 0.4150(3) 0.5442(2) 0.039(5) Uiso 1 1 d GU . . C33F C 0.4734(3) 0.4148(3) 0.5811(2) 0.017(4) Uiso 1 1 d GU . . H33F H 0.4488 0.3986 0.5928 0.021 Uiso 1 1 calc R . . C34F C 0.5084(3) 0.4382(3) 0.60078(17) 0.035(4) Uiso 1 1 d GU . . C35F C 0.5444(3) 0.4619(3) 0.5836(3) 0.037(5) Uiso 1 1 d GU . . H35F H 0.5683 0.4779 0.5970 0.045 Uiso 1 1 calc R . . C36F C 0.5453(3) 0.4620(3) 0.5467(3) 0.063(6) Uiso 1 1 d GU . . H36F H 0.5699 0.4782 0.5350 0.075 Uiso 1 1 calc R . . C37F C 0.5103(4) 0.4386(4) 0.52703(17) 0.040(5) Uiso 1 1 d GU . . H37F H 0.5110 0.4387 0.5018 0.048 Uiso 1 1 calc R . . C38F C 0.5083(5) 0.4426(6) 0.6393(4) 0.059(5) Uiso 1 1 d U . . H38I H 0.4981 0.4774 0.6454 0.070 Uiso 1 1 calc R . . H38J H 0.5402 0.4386 0.6485 0.070 Uiso 1 1 calc R . . N41F N 0.4978(2) 0.3619(3) 0.6743(2) 0.029(3) Uiso 1 1 d GU . . N42F N 0.4792(3) 0.4060(3) 0.6577(2) 0.039(4) Uiso 1 1 d GU . . C43F C 0.4310(3) 0.4059(3) 0.6626(2) 0.020(4) Uiso 1 1 d GU . . H43F H 0.4099 0.4311 0.6542 0.024 Uiso 1 1 calc R . . C44F C 0.4198(3) 0.3617(4) 0.6824(3) 0.061(6) Uiso 1 1 d GU . . H44F H 0.3900 0.3520 0.6895 0.073 Uiso 1 1 calc R . . C45F C 0.4612(4) 0.3345(3) 0.6896(2) 0.036(4) Uiso 1 1 d GU . . N51F N 0.5166(3) 0.2805(3) 0.7090(2) 0.042(4) Uiso 1 1 d GU . . C52F C 0.4699(3) 0.2907(3) 0.7052(2) 0.032(4) Uiso 1 1 d GU . . C53F C 0.4381(2) 0.2587(4) 0.7208(2) 0.045(5) Uiso 1 1 d GU . . H53F H 0.4062 0.2656 0.7182 0.053 Uiso 1 1 calc R . . C54F C 0.4531(3) 0.2165(3) 0.7402(2) 0.046(5) Uiso 1 1 d GU . . H54F H 0.4314 0.1946 0.7508 0.056 Uiso 1 1 calc R . . C55F C 0.4998(4) 0.2063(3) 0.7440(2) 0.068(6) Uiso 1 1 d GU . . H55F H 0.5100 0.1775 0.7572 0.082 Uiso 1 1 calc R . . C56F C 0.5316(2) 0.2383(4) 0.7284(3) 0.058(5) Uiso 1 1 d GU . . H56F H 0.5635 0.2314 0.7310 0.069 Uiso 1 1 calc R . . N11G N 0.2567(2) 0.3137(3) 0.4803(3) 0.054(4) Uiso 1 1 d GU . . C12G C 0.2314(4) 0.2963(3) 0.5086(2) 0.046(5) Uiso 1 1 d GU . . C13G C 0.1846(3) 0.2871(3) 0.5041(2) 0.042(5) Uiso 1 1 d GU . . H13G H 0.1672 0.2752 0.5235 0.050 Uiso 1 1 calc R . . C14G C 0.1631(2) 0.2953(4) 0.4712(3) 0.066(6) Uiso 1 1 d GU . . H14G H 0.1312 0.2890 0.4682 0.080 Uiso 1 1 calc R . . C15G C 0.1885(4) 0.3126(4) 0.4429(2) 0.065(6) Uiso 1 1 d GU . . H15G H 0.1738 0.3182 0.4204 0.077 Uiso 1 1 calc R . . C16G C 0.2353(3) 0.3219(3) 0.4474(2) 0.050(5) Uiso 1 1 d GU . . H16G H 0.2526 0.3337 0.4280 0.060 Uiso 1 1 calc R . . N21G N 0.2993(3) 0.3031(3) 0.5458(2) 0.040(4) Uiso 1 1 d GU . . N22G N 0.3135(2) 0.2991(3) 0.5820(2) 0.031(3) Uiso 1 1 d GU . . C23G C 0.2759(3) 0.2804(3) 0.60145(18) 0.039(5) Uiso 1 1 d GU . . H23G H 0.2758 0.2740 0.6263 0.046 Uiso 1 1 calc R . . C24G C 0.2383(2) 0.2728(4) 0.5772(3) 0.034(4) Uiso 1 1 d GU . . H24G H 0.2087 0.2605 0.5830 0.041 Uiso 1 1 calc R . . C25G C 0.2528(3) 0.2868(4) 0.5429(2) 0.073(6) Uiso 1 1 d GU . . C31G C 0.3577(4) 0.3088(5) 0.5921(3) 0.027(4) Uiso 1 1 d U . . H31M H 0.3579 0.3257 0.6156 0.032 Uiso 1 1 calc R . . H31N H 0.3710 0.3328 0.5749 0.032 Uiso 1 1 calc R . . C32G C 0.3891(3) 0.2598(3) 0.5945(3) 0.048(5) Uiso 1 1 d GU . . C33G C 0.4327(4) 0.2630(3) 0.6102(2) 0.052(5) Uiso 1 1 d GU . . H33G H 0.4436 0.2947 0.6193 0.062 Uiso 1 1 calc R . . C34G C 0.4604(2) 0.2200(4) 0.6125(2) 0.029(4) Uiso 1 1 d GU . . C35G C 0.4445(3) 0.1737(3) 0.5991(2) 0.044(5) Uiso 1 1 d GU . . H35G H 0.4634 0.1442 0.6007 0.053 Uiso 1 1 calc R . . C36G C 0.4009(3) 0.1705(3) 0.5834(2) 0.031(4) Uiso 1 1 d GU . . H36G H 0.3900 0.1388 0.5743 0.037 Uiso 1 1 calc R . . C37G C 0.3732(2) 0.2135(4) 0.5811(2) 0.052(5) Uiso 1 1 d GU . . H37G H 0.3433 0.2114 0.5704 0.062 Uiso 1 1 calc R . . C38G C 0.5033(4) 0.2198(5) 0.6314(4) 0.035(4) Uiso 1 1 d U . . H38K H 0.5151 0.1845 0.6336 0.042 Uiso 1 1 calc R . . H38L H 0.4995 0.2338 0.6555 0.042 Uiso 1 1 calc R . . N41G N 0.5554(3) 0.2930(4) 0.62917(19) 0.038(4) Uiso 1 1 d GU . . N42G N 0.5345(3) 0.2505(3) 0.6120(3) 0.052(4) Uiso 1 1 d GU . . C43G C 0.5529(3) 0.2465(3) 0.5775(2) 0.043(5) Uiso 1 1 d GU . . H43G H 0.5451 0.2214 0.5602 0.051 Uiso 1 1 calc R . . C44G C 0.5851(3) 0.2866(4) 0.5734(2) 0.053(5) Uiso 1 1 d GU . . H44G H 0.6026 0.2931 0.5529 0.063 Uiso 1 1 calc R . . C45G C 0.5867(3) 0.3154(3) 0.6053(3) 0.044(5) Uiso 1 1 d GU . . N51G N 0.6056(3) 0.3724(3) 0.6496(2) 0.036(4) Uiso 1 1 d GU . . C52G C 0.6112(3) 0.3561(3) 0.6148(3) 0.037(4) Uiso 1 1 d GU . . C53G C 0.6421(3) 0.3809(4) 0.59319(18) 0.048(5) Uiso 1 1 d GU . . H53G H 0.6459 0.3697 0.5694 0.058 Uiso 1 1 calc R . . C54G C 0.6674(3) 0.4220(4) 0.6063(3) 0.056(5) Uiso 1 1 d GU . . H54G H 0.6885 0.4390 0.5915 0.067 Uiso 1 1 calc R . . C55G C 0.6618(3) 0.4383(3) 0.6410(3) 0.051(5) Uiso 1 1 d GU . . H55G H 0.6791 0.4664 0.6499 0.061 Uiso 1 1 calc R . . C56G C 0.6309(3) 0.4135(4) 0.66267(18) 0.054(5) Uiso 1 1 d GU . . H56G H 0.6271 0.4246 0.6864 0.064 Uiso 1 1 calc R . . N11H N 0.3457(3) 0.3311(4) 0.43988(19) 0.036(4) Uiso 1 1 d GU . . C12H C 0.3502(3) 0.3818(3) 0.4299(3) 0.047(5) Uiso 1 1 d GU . . C13H C 0.3638(4) 0.3938(3) 0.3958(3) 0.083(7) Uiso 1 1 d GU . . H13H H 0.3670 0.4285 0.3889 0.099 Uiso 1 1 calc R . . C14H C 0.3728(3) 0.3552(5) 0.3717(2) 0.110(8) Uiso 1 1 d GU . . H14H H 0.3821 0.3634 0.3483 0.132 Uiso 1 1 calc R . . C15H C 0.3682(3) 0.3045(4) 0.3817(3) 0.084(7) Uiso 1 1 d GU . . H15H H 0.3744 0.2781 0.3652 0.101 Uiso 1 1 calc R . . C16H C 0.3547(3) 0.2924(3) 0.4158(3) 0.060(6) Uiso 1 1 d GU . . H16H H 0.3515 0.2578 0.4226 0.072 Uiso 1 1 calc R . . N21H N 0.3274(3) 0.3999(3) 0.4910(3) 0.046(4) Uiso 1 1 d GU . . N22H N 0.3232(3) 0.4420(4) 0.51437(19) 0.047(4) Uiso 1 1 d GU . . C23H C 0.3315(3) 0.4871(3) 0.4948(3) 0.046(5) Uiso 1 1 d GU . . H23H H 0.3309 0.5209 0.5039 0.055 Uiso 1 1 calc R . . C24H C 0.3408(3) 0.4730(4) 0.4593(2) 0.051(5) Uiso 1 1 d GU . . H24H H 0.3476 0.4956 0.4405 0.062 Uiso 1 1 calc R . . C25H C 0.3383(4) 0.4190(4) 0.4570(2) 0.052(5) Uiso 1 1 d GU . . C31H C 0.3066(5) 0.4330(6) 0.5504(4) 0.052(5) Uiso 1 1 d U . . H31O H 0.3139 0.4627 0.5657 0.062 Uiso 1 1 calc R . . H31P H 0.3220 0.4027 0.5609 0.062 Uiso 1 1 calc R . . C32H C 0.2543(2) 0.4245(3) 0.5484(3) 0.057(5) Uiso 1 1 d GU . . C33H C 0.2362(3) 0.4055(3) 0.5795(2) 0.033(4) Uiso 1 1 d GU . . H33H H 0.2557 0.3999 0.5997 0.039 Uiso 1 1 calc R . . C34H C 0.1896(3) 0.3948(3) 0.5811(2) 0.037(5) Uiso 1 1 d GU . . C35H C 0.1610(2) 0.4030(3) 0.5516(3) 0.030(4) Uiso 1 1 d GU . . H35H H 0.1291 0.3956 0.5527 0.036 Uiso 1 1 calc R . . C36H C 0.1791(3) 0.4220(3) 0.5204(2) 0.042(5) Uiso 1 1 d GU . . H36H H 0.1596 0.4276 0.5003 0.050 Uiso 1 1 calc R . . C37H C 0.2258(3) 0.4327(3) 0.5188(2) 0.027(4) Uiso 1 1 d GU . . H37H H 0.2382 0.4457 0.4976 0.032 Uiso 1 1 calc R . . C38H C 0.1736(4) 0.3700(5) 0.6156(3) 0.034(4) Uiso 1 1 d U . . H38M H 0.1811 0.3332 0.6152 0.040 Uiso 1 1 calc R . . H38N H 0.1905 0.3855 0.6360 0.040 Uiso 1 1 calc R . . N41H N 0.1046(3) 0.4204(3) 0.6334(2) 0.033(3) Uiso 1 1 d GU . . N42H N 0.1261(2) 0.3760(4) 0.6202(2) 0.052(4) Uiso 1 1 d GU . . C43H C 0.0912(4) 0.3411(3) 0.6096(2) 0.031(4) Uiso 1 1 d GU . . H43H H 0.0958 0.3082 0.5998 0.037 Uiso 1 1 calc R . . C44H C 0.0480(3) 0.3639(4) 0.6162(3) 0.082(7) Uiso 1 1 d GU . . H44H H 0.0187 0.3490 0.6116 0.099 Uiso 1 1 calc R . . C45H C 0.0563(3) 0.4130(4) 0.6310(3) 0.044(5) Uiso 1 1 d GU . . N51H N 0.0485(2) 0.4959(4) 0.6560(2) 0.061(4) Uiso 1 1 d GU . . C52H C 0.0259(4) 0.4526(3) 0.6434(2) 0.050(5) Uiso 1 1 d GU . . C53H C -0.0218(4) 0.4497(3) 0.6445(2) 0.059(6) Uiso 1 1 d GU . . H53H H -0.0372 0.4201 0.6359 0.071 Uiso 1 1 calc R . . C54H C -0.0467(2) 0.4899(4) 0.6583(3) 0.058(5) Uiso 1 1 d GU . . H54H H -0.0793 0.4879 0.6591 0.069 Uiso 1 1 calc R . . C55H C -0.0241(3) 0.5332(3) 0.6709(2) 0.050(5) Uiso 1 1 d GU . . H55H H -0.0412 0.5607 0.6803 0.060 Uiso 1 1 calc R . . C56H C 0.0235(4) 0.5361(3) 0.6697(2) 0.053(5) Uiso 1 1 d GU . . H56H H 0.0390 0.5657 0.6783 0.064 Uiso 1 1 calc R . . N11I N 0.1318(3) 0.5721(3) 0.6700(3) 0.033(3) Uiso 1 1 d GU . . C12I C 0.1357(3) 0.5757(3) 0.7068(2) 0.045(5) Uiso 1 1 d GU . . C13I C 0.1419(3) 0.6229(4) 0.72287(18) 0.056(5) Uiso 1 1 d GU . . H13I H 0.1446 0.6253 0.7480 0.067 Uiso 1 1 calc R . . C14I C 0.1443(3) 0.6667(3) 0.7022(3) 0.038(5) Uiso 1 1 d GU . . H14I H 0.1485 0.6990 0.7132 0.045 Uiso 1 1 calc R . . C15I C 0.1404(3) 0.6632(3) 0.6654(3) 0.066(6) Uiso 1 1 d GU . . H15I H 0.1419 0.6931 0.6513 0.079 Uiso 1 1 calc R . . C16I C 0.1341(3) 0.6159(4) 0.64934(18) 0.054(5) Uiso 1 1 d GU . . H16I H 0.1315 0.6135 0.6242 0.065 Uiso 1 1 calc R . . N21I N 0.1330(3) 0.4855(4) 0.70569(17) 0.039(4) Uiso 1 1 d GU . . N22I N 0.1369(3) 0.4435(3) 0.7293(2) 0.024(3) Uiso 1 1 d GU . . C23I C 0.1400(3) 0.4628(4) 0.76447(19) 0.066(6) Uiso 1 1 d GU . . H23I H 0.1429 0.4431 0.7856 0.079 Uiso 1 1 calc R . . C24I C 0.1381(3) 0.5168(4) 0.7626(2) 0.044(5) Uiso 1 1 d GU . . H24I H 0.1395 0.5396 0.7822 0.053 Uiso 1 1 calc R . . C25I C 0.1338(3) 0.5309(3) 0.7263(3) 0.026(4) Uiso 1 1 d GU . . C31I C 0.1290(5) 0.3950(5) 0.7171(4) 0.032(4) Uiso 1 1 d U . . H31Q H 0.1485 0.3711 0.7312 0.038 Uiso 1 1 calc R . . H31R H 0.1388 0.3930 0.6922 0.038 Uiso 1 1 calc R . . C32I C 0.0804(3) 0.3778(4) 0.7188(2) 0.035(4) Uiso 1 1 d GU . . C33I C 0.0449(4) 0.4045(3) 0.7343(2) 0.039(5) Uiso 1 1 d GU . . H33I H 0.0513 0.4346 0.7475 0.047 Uiso 1 1 calc R . . C34I C -0.0001(3) 0.3870(4) 0.7307(2) 0.038(5) Uiso 1 1 d GU . . C35I C -0.0094(2) 0.3428(4) 0.7114(3) 0.045(5) Uiso 1 1 d GU . . H35I H -0.0402 0.3309 0.7089 0.054 Uiso 1 1 calc R . . C36I C 0.0261(4) 0.3162(3) 0.6958(2) 0.047(5) Uiso 1 1 d GU . . H36I H 0.0197 0.2860 0.6827 0.057 Uiso 1 1 calc R . . C37I C 0.0710(3) 0.3337(3) 0.6995(2) 0.035(4) Uiso 1 1 d GU . . H37I H 0.0953 0.3155 0.6889 0.042 Uiso 1 1 calc R . . C38I C -0.0345(5) 0.4205(6) 0.7455(4) 0.049(5) Uiso 1 1 d U . . H38O H -0.0249 0.4298 0.7700 0.059 Uiso 1 1 calc R . . H38P H -0.0362 0.4522 0.7313 0.059 Uiso 1 1 calc R . . N41I N -0.0890(3) 0.3587(4) 0.7708(2) 0.036(4) Uiso 1 1 d GU . . N42I N -0.0791(3) 0.3977(3) 0.7460(3) 0.036(4) Uiso 1 1 d GU . . C43I C -0.1159(4) 0.4000(4) 0.7207(2) 0.072(6) Uiso 1 1 d GU . . H43I H -0.1183 0.4227 0.7011 0.086 Uiso 1 1 calc R . . C44I C -0.1487(3) 0.3625(5) 0.7298(3) 0.073(6) Uiso 1 1 d GU . . H44I H -0.1769 0.3556 0.7174 0.087 Uiso 1 1 calc R . . C45I C -0.1321(4) 0.3369(4) 0.7608(3) 0.077(6) Uiso 1 1 d GU . . N51I N -0.1227(3) 0.2828(4) 0.8095(3) 0.039(4) Uiso 1 1 d GU . . C52I C -0.1481(4) 0.2987(3) 0.7798(3) 0.073(6) Uiso 1 1 d GU . . C53I C -0.1888(4) 0.2741(5) 0.7703(2) 0.089(7) Uiso 1 1 d GU . . H53I H -0.2061 0.2850 0.7500 0.107 Uiso 1 1 calc R . . C54I C -0.2043(3) 0.2335(4) 0.7905(3) 0.090(7) Uiso 1 1 d GU . . H54I H -0.2321 0.2167 0.7841 0.108 Uiso 1 1 calc R . . C55I C -0.1789(4) 0.2176(3) 0.8203(3) 0.070(6) Uiso 1 1 d GU . . H55I H -0.1895 0.1899 0.8341 0.084 Uiso 1 1 calc R . . C56I C -0.1382(4) 0.2422(4) 0.8297(2) 0.076(6) Uiso 1 1 d GU . . H56I H -0.1209 0.2313 0.8500 0.091 Uiso 1 1 calc R . . N11J N 0.1192(3) 0.5204(3) 0.59619(16) 0.028(3) Uiso 1 1 d GU . . C12J C 0.1616(3) 0.5332(3) 0.5826(2) 0.038(5) Uiso 1 1 d GU . . C13J C 0.1645(3) 0.5498(3) 0.5477(3) 0.059(6) Uiso 1 1 d GU . . H13J H 0.1935 0.5586 0.5384 0.071 Uiso 1 1 calc R . . C14J C 0.1250(4) 0.5535(3) 0.52635(17) 0.032(4) Uiso 1 1 d GU . . H14J H 0.1270 0.5648 0.5025 0.039 Uiso 1 1 calc R . . C15J C 0.0826(3) 0.5407(3) 0.5400(2) 0.045(5) Uiso 1 1 d GU . . H15J H 0.0556 0.5432 0.5254 0.053 Uiso 1 1 calc R . . C16J C 0.0797(2) 0.5241(3) 0.5749(2) 0.026(4) Uiso 1 1 d GU . . H16J H 0.0507 0.5153 0.5842 0.032 Uiso 1 1 calc R . . N21J N 0.1927(2) 0.5024(3) 0.6360(2) 0.026(3) Uiso 1 1 d GU . . N22J N 0.2365(3) 0.4972(3) 0.65306(18) 0.038(4) Uiso 1 1 d GU . . C23J C 0.2698(2) 0.5181(4) 0.6303(3) 0.051(5) Uiso 1 1 d GU . . H23J H 0.3020 0.5197 0.6351 0.061 Uiso 1 1 calc R . . C24J C 0.2466(3) 0.5362(3) 0.5992(2) 0.041(5) Uiso 1 1 d GU . . H24J H 0.2606 0.5520 0.5795 0.049 Uiso 1 1 calc R . . C25J C 0.1990(3) 0.5265(3) 0.6027(2) 0.021(4) Uiso 1 1 d GU . . C31J C 0.2484(5) 0.4709(5) 0.6853(3) 0.035(4) Uiso 1 1 d U . . H31S H 0.2797 0.4565 0.6833 0.042 Uiso 1 1 calc R . . H31T H 0.2269 0.4422 0.6885 0.042 Uiso 1 1 calc R . . C32J C 0.2472(5) 0.5045(6) 0.7171(4) 0.033(4) Uiso 1 1 d U . . C33J C 0.2500 0.4790(7) 0.7500 0.022(5) Uiso 1 2 d SU . . H33$ H 0.2500 0.4428 0.7500 0.026 Uiso 1 2 calc SR . . C34J C 0.2480(4) 0.5559(5) 0.7189(4) 0.025(4) Uiso 1 1 d U . . H34J H 0.2470 0.5750 0.6975 0.030 Uiso 1 1 calc R . . C35J C 0.2500 0.5807(7) 0.7500 0.023(6) Uiso 1 2 d SU . . H35Z H 0.2500 0.6169 0.7500 0.028 Uiso 1 2 calc SR . . Cl1 Cl 0.7343(2) 1.0004(3) 0.51291(17) 0.118(2) Uiso 1 1 d DU . . O11 O 0.7193(5) 0.9485(4) 0.5116(4) 0.137(6) Uiso 1 1 d DU . . O12 O 0.7809(4) 1.0037(5) 0.5302(3) 0.128(6) Uiso 1 1 d DU . . O13 O 0.7429(5) 1.0078(6) 0.4740(3) 0.163(7) Uiso 1 1 d DU . . O14 O 0.6996(4) 1.0362(5) 0.5241(3) 0.114(5) Uiso 1 1 d DU . . Cl2 Cl 0.83343(15) 0.15280(16) 0.29132(11) 0.0468(13) Uiso 1 1 d DU . . O21 O 0.8592(3) 0.1209(3) 0.3157(2) 0.049(3) Uiso 1 1 d DU . . O22 O 0.8544(4) 0.1541(4) 0.2572(2) 0.067(4) Uiso 1 1 d DU . . O23 O 0.7862(3) 0.1351(4) 0.2856(3) 0.066(4) Uiso 1 1 d DU . . O24 O 0.8354(4) 0.2051(4) 0.3086(3) 0.070(4) Uiso 1 1 d DU . . Cl3 Cl 0.74387(17) 0.40191(19) 0.51594(13) 0.0660(15) Uiso 1 1 d DU . . O31 O 0.7889(3) 0.3772(4) 0.5147(3) 0.070(4) Uiso 1 1 d DU . . O32 O 0.7120(4) 0.3619(4) 0.5269(3) 0.084(4) Uiso 1 1 d DU . . O33 O 0.7466(4) 0.4436(4) 0.5409(3) 0.090(5) Uiso 1 1 d DU . . O34 O 0.7287(4) 0.4214(4) 0.4806(3) 0.087(4) Uiso 1 1 d DU . . Cl4 Cl 0.0619(3) 0.4615(3) 0.4397(2) 0.146(3) Uiso 1 1 d DU . . O41 O 0.0862(9) 0.4235(9) 0.4647(6) 0.45(2) Uiso 1 1 d DU . . O42 O 0.0482(8) 0.5032(7) 0.4619(6) 0.332(14) Uiso 1 1 d DU . . O43 O 0.0955(7) 0.4748(9) 0.4126(5) 0.320(14) Uiso 1 1 d DU . . O44 O 0.0217(5) 0.4347(6) 0.4223(4) 0.166(7) Uiso 1 1 d DU . . Cl5 Cl 0.52270(16) 0.10459(17) 0.53564(12) 0.0538(14) Uiso 1 1 d DU . . O51 O 0.5477(4) 0.1258(4) 0.5676(3) 0.071(4) Uiso 1 1 d DU . . O52 O 0.4813(3) 0.0799(4) 0.5478(3) 0.074(4) Uiso 1 1 d DU . . O53 O 0.5097(3) 0.1466(4) 0.5120(3) 0.063(4) Uiso 1 1 d DU . . O54 O 0.5519(3) 0.0688(4) 0.5157(3) 0.057(4) Uiso 1 1 d DU . . Cl6 Cl 0.29105(14) 0.34263(15) 0.68339(11) 0.0394(12) Uiso 1 1 d DU . . O61 O 0.2992(3) 0.3638(4) 0.7192(2) 0.051(3) Uiso 1 1 d DU . . O62 O 0.3097(3) 0.3753(4) 0.6563(2) 0.055(3) Uiso 1 1 d DU . . O63 O 0.2425(3) 0.3360(4) 0.6775(2) 0.050(3) Uiso 1 1 d DU . . O64 O 0.3146(3) 0.2926(3) 0.6821(3) 0.053(3) Uiso 1 1 d DU . . Cl7 Cl 0.39300(19) 0.5271(2) 0.59717(14) 0.0795(17) Uiso 1 1 d DU . . O71 O 0.4081(6) 0.5142(7) 0.5594(4) 0.232(10) Uiso 1 1 d DU . . O72 O 0.4338(4) 0.5450(6) 0.6141(4) 0.170(7) Uiso 1 1 d DU . . O73 O 0.3771(6) 0.4804(5) 0.6128(4) 0.190(8) Uiso 1 1 d DU . . O74 O 0.3527(3) 0.5586(4) 0.5895(3) 0.073(4) Uiso 1 1 d DU . . Cl8 Cl 0.4965(2) 0.2604(3) 0.33046(19) 0.125(3) Uiso 1 1 d DU . . O81 O 0.5445(5) 0.2763(8) 0.3374(6) 0.312(13) Uiso 1 1 d DU . . O82 O 0.4823(7) 0.2338(7) 0.3632(4) 0.280(12) Uiso 1 1 d DU . . O83 O 0.4930(7) 0.2299(7) 0.2995(4) 0.239(10) Uiso 1 1 d DU . . O84 O 0.4630(4) 0.3024(5) 0.3256(3) 0.121(6) Uiso 1 1 d DU . . Cl10 Cl 0.6091(4) 0.5402(4) 0.7008(3) 0.210(4) Uiso 1 1 d DU . . O101 O 0.5830(6) 0.5362(7) 0.6650(5) 0.199(9) Uiso 1 1 d DU . . O102 O 0.5847(7) 0.5023(7) 0.7192(5) 0.222(9) Uiso 1 1 d DU . . O103 O 0.6024(7) 0.5928(7) 0.7099(6) 0.243(11) Uiso 1 1 d DU . . O104 O 0.6585(7) 0.5408(12) 0.6946(8) 0.044(11) Uiso 0.30 1 d PDU . . O105 O 0.6265(7) 0.5339(8) 0.7396(5) 0.111(7) Uiso 0.70 1 d PDU . . Cl11 Cl 0.8910(3) 0.9752(3) 0.3873(2) 0.138(3) Uiso 1 1 d DU . . O111 O 0.9337(5) 0.9821(5) 0.4044(4) 0.109(5) Uiso 1 1 d DU . . O112 O 0.8627(6) 0.9804(7) 0.4216(5) 0.211(9) Uiso 1 1 d DU . . O113 O 0.8731(7) 1.0131(8) 0.3615(5) 0.256(11) Uiso 1 1 d DU . . O114 O 0.8608(7) 0.9327(7) 0.3671(5) 0.054(7) Uiso 0.50 1 d PDU . . O115 O 0.9328(6) 0.9500(7) 0.3720(5) 0.049(6) Uiso 0.50 1 d PDU . . C1A C 0.9779(6) 0.5877(6) 0.4686(5) 0.108(8) Uiso 1 1 d DU . . H1A1 H 0.9669 0.5565 0.4799 0.162 Uiso 1 1 calc R . . H1A2 H 1.0102 0.5836 0.4626 0.162 Uiso 1 1 calc R . . H1A3 H 0.9596 0.5942 0.4469 0.162 Uiso 1 1 calc R . . N2A N 0.9731(6) 0.6308(7) 0.4931(5) 0.143(8) Uiso 1 1 d DU . . O3A O 1.0057(6) 0.6439(6) 0.5116(4) 0.162(7) Uiso 1 1 d DU . . O4A O 0.9449(6) 0.6605(6) 0.4795(5) 0.200 Uiso 1 1 d DU . . C1B C 0.2209(6) 0.0875(7) 0.5684(5) 0.150(10) Uiso 1 1 d DU . . H1B1 H 0.2399 0.0634 0.5821 0.225 Uiso 1 1 calc R . . H1B2 H 0.2057 0.0697 0.5486 0.225 Uiso 1 1 calc R . . H1B3 H 0.1977 0.1023 0.5838 0.225 Uiso 1 1 calc R . . N2B N 0.2504(5) 0.1287(6) 0.5545(4) 0.104(6) Uiso 1 1 d DU . . O3B O 0.2321(4) 0.1584(5) 0.5326(3) 0.111(5) Uiso 1 1 d DU . . O4B O 0.2887(4) 0.1307(4) 0.5658(3) 0.062(4) Uiso 1 1 d DU . . C1C C 0.6392(5) 0.0639(5) 0.5971(4) 0.078(7) Uiso 1 1 d DU . . H1C1 H 0.6072 0.0671 0.5887 0.116 Uiso 1 1 calc R . . H1C2 H 0.6418 0.0360 0.6143 0.116 Uiso 1 1 calc R . . H1C3 H 0.6589 0.0568 0.5769 0.116 Uiso 1 1 calc R . . N2C N 0.6542(5) 0.1126(6) 0.6144(4) 0.100(6) Uiso 1 1 d DU . . O3C O 0.6216(4) 0.1395(4) 0.6231(3) 0.072(4) Uiso 1 1 d DU . . O4C O 0.6928(4) 0.1287(5) 0.6127(3) 0.086(4) Uiso 1 1 d DU . . C1D C 0.4703(4) 0.1641(4) 0.4279(3) 0.009(3) Uiso 1 1 d DU . . H1D1 H 0.4627 0.1499 0.4511 0.013 Uiso 1 1 calc R . . H1D2 H 0.4957 0.1447 0.4180 0.013 Uiso 1 1 calc R . . H1D3 H 0.4434 0.1620 0.4119 0.013 Uiso 1 1 calc R . . N2D N 0.4837(5) 0.2165(5) 0.4321(5) 0.109(7) Uiso 1 1 d DU . . O3D O 0.5241(5) 0.2294(6) 0.4431(4) 0.171(8) Uiso 1 1 d DU . . O4D O 0.4489(4) 0.2437(5) 0.4280(4) 0.110(5) Uiso 1 1 d DU . . C1E C 0.4901(5) 0.3658(6) 0.3950(4) 0.076(6) Uiso 1 1 d DU . . H1E1 H 0.5201 0.3493 0.3927 0.114 Uiso 1 1 calc R . . H1E2 H 0.4885 0.3960 0.3797 0.114 Uiso 1 1 calc R . . H1E3 H 0.4657 0.3419 0.3879 0.114 Uiso 1 1 calc R . . N2E N 0.4840(5) 0.3813(5) 0.4322(4) 0.070(5) Uiso 1 1 d DU . . O3E O 0.4566(4) 0.4155(5) 0.4368(3) 0.107(5) Uiso 1 1 d DU . . O4E O 0.5096(4) 0.3603(5) 0.4546(3) 0.091(5) Uiso 1 1 d DU . . C1F C 0.6127(6) 0.3718(5) 0.4774(4) 0.085(7) Uiso 1 1 d DU . . H1F1 H 0.5871 0.3902 0.4671 0.128 Uiso 1 1 d R . . H1F2 H 0.6409 0.3863 0.4694 0.128 Uiso 1 1 d R . . H1F3 H 0.6118 0.3739 0.5028 0.128 Uiso 1 1 d R . . N2F N 0.6121(6) 0.3160(6) 0.4678(4) 0.090(6) Uiso 1 1 d DU . . O3F O 0.6030(6) 0.2860(6) 0.4910(4) 0.166(7) Uiso 1 1 d DU . . O4F O 0.6116(4) 0.3066(4) 0.4351(3) 0.086(4) Uiso 1 1 d DU . . C1G C 0.4651(5) 0.3315(6) 0.2358(4) 0.078(7) Uiso 1 1 d DU . . H1G1 H 0.4449 0.3602 0.2299 0.116 Uiso 1 1 calc R . . H1G2 H 0.4699 0.3298 0.2616 0.116 Uiso 1 1 calc R . . H1G3 H 0.4508 0.2997 0.2274 0.116 Uiso 1 1 calc R . . N2G N 0.5109(5) 0.3386(7) 0.2182(4) 0.124(7) Uiso 1 1 d DU . . O3G O 0.5080(5) 0.3493(6) 0.1865(4) 0.156(7) Uiso 1 1 d DU . . O4G O 0.5438(5) 0.3290(6) 0.2392(4) 0.157(7) Uiso 1 1 d DU . . C1H C 0.5309(4) 0.9532(5) 0.5387(3) 0.045(5) Uiso 1 1 d DU . . H1H1 H 0.5465 0.9599 0.5163 0.067 Uiso 1 1 calc R . . H1H2 H 0.5042 0.9758 0.5404 0.067 Uiso 1 1 calc R . . H1H3 H 0.5207 0.9177 0.5392 0.067 Uiso 1 1 calc R . . N2H N 0.5626(5) 0.9627(6) 0.5685(4) 0.094(6) Uiso 1 1 d DU . . O3H O 0.5448(5) 0.9801(6) 0.5941(4) 0.144(7) Uiso 1 1 d DU . . O4H O 0.6031(4) 0.9648(5) 0.5641(3) 0.097(5) Uiso 1 1 d DU . . C1I C 0.4772(6) 0.5838(6) 0.6927(4) 0.087(7) Uiso 1 1 d DU . . H1I1 H 0.4736 0.5693 0.6689 0.130 Uiso 1 1 d R . . H1I2 H 0.5059 0.6033 0.6944 0.130 Uiso 1 1 d R . . H1I3 H 0.4512 0.6065 0.6973 0.130 Uiso 1 1 d R . . N2I N 0.4781(5) 0.5412(5) 0.7201(4) 0.078(5) Uiso 1 1 d DU . . O3I O 0.4863(4) 0.5540(4) 0.7504(3) 0.083(4) Uiso 1 1 d DU . . O4I O 0.4653(4) 0.5008(4) 0.7062(3) 0.083(4) Uiso 1 1 d DU . . C1J C 0.6050(9) 0.1364(10) 0.7600(6) 0.049(10) Uiso 0.50 1 d PDU A 1 H1J1 H 0.5889 0.1183 0.7407 0.073 Uiso 0.50 1 calc PR A 1 H1J2 H 0.6382 0.1353 0.7561 0.073 Uiso 0.50 1 calc PR A 1 H1J3 H 0.5948 0.1720 0.7604 0.073 Uiso 0.50 1 calc PR A 1 N2J N 0.5949(9) 0.1117(10) 0.7945(6) 0.100 Uiso 0.50 1 d PDU A 1 O3J O 0.6216(9) 0.0759(10) 0.7909(7) 0.150 Uiso 0.50 1 d PDU A 1 O4J O 0.5551(9) 0.1063(11) 0.8021(8) 0.150 Uiso 0.50 1 d PDU A 1 Cl9 Cl 0.5224(4) 0.1550(4) 0.8452(3) 0.102(4) Uiso 0.50 1 d PDU B 2 O91 O 0.5041(8) 0.2047(7) 0.8544(6) 0.126(11) Uiso 0.50 1 d PDU B 2 O92 O 0.4928(8) 0.1281(10) 0.8216(6) 0.150 Uiso 0.50 1 d PDU B 2 O93 O 0.5240(8) 0.1358(8) 0.8821(4) 0.100 Uiso 0.50 1 d PDU B 2 O94 O 0.5700(6) 0.1507(10) 0.8313(6) 0.117(11) Uiso 0.50 1 d PDU B 2 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 Co1 0.0461(16) 0.0216(14) 0.0397(15) 0.0102(12) 0.0095(13) -0.0019(12) Co2 0.0336(15) 0.0288(15) 0.075(2) -0.0074(14) -0.0014(14) -0.0037(13) Co3 0.0328(14) 0.0105(12) 0.0388(15) 0.0031(11) 0.0031(11) 0.0014(11) Co4 0.0425(16) 0.0161(13) 0.0425(15) -0.0037(12) 0.0021(12) 0.0012(12) Co5 0.0411(16) 0.0309(15) 0.0407(16) -0.0004(13) 0.0055(13) 0.0028(13) Co6 0.0323(15) 0.0365(15) 0.0412(15) 0.0037(13) 0.0002(12) 0.0069(13) _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 Co1 N11B 2.103(7) . ? Co1 N21A 2.105(7) . ? Co1 N21B 2.113(8) . ? Co1 N11A 2.120(7) . ? Co1 N11C 2.133(7) . ? Co1 N21C 2.137(7) . ? Co2 N51A 2.037(7) . ? Co2 N41D 2.063(7) 2_556 ? Co2 N41A 2.108(7) . ? Co2 N51D 2.122(10) 2_556 ? Co2 N41B 2.126(7) . ? Co2 N51B 2.182(7) . ? Co3 N21E 2.100(7) . ? Co3 N21D 2.110(7) . ? Co3 N41C 2.121(7) . ? Co3 N11E 2.122(6) . ? Co3 N11D 2.124(6) . ? Co3 N51C 2.147(6) . ? Co4 N21H 2.117(7) . ? Co4 N11G 2.122(7) . ? Co4 N21F 2.124(7) . ? Co4 N11F 2.141(7) . ? Co4 N11H 2.146(7) . ? Co4 N21G 2.174(7) . ? Co5 N51G 2.101(7) . ? Co5 N41F 2.114(7) . ? Co5 N51I 2.117(8) 2_556 ? Co5 N51F 2.122(7) . ? Co5 N41I 2.126(7) 2_556 ? Co5 N41G 2.148(7) . ? Co6 N11J 2.120(6) . ? Co6 N21J 2.122(7) . ? Co6 N21I 2.134(7) . ? Co6 N11I 2.144(7) . ? Co6 N41H 2.147(7) . ? Co6 N51H 2.177(7) . ? N11A C12A 1.3900 . ? N11A C16A 1.3900 . ? C12A C25A 1.370(9) . ? C12A C13A 1.3900 . ? C13A C14A 1.3900 . ? C14A C15A 1.3900 . ? C15A C16A 1.3900 . ? N21A N22A 1.4200 . ? N21A C25A 1.4200 . ? N22A C31A 1.371(15) . ? N22A C23A 1.4200 . ? C23A C24A 1.4200 . ? C24A C25A 1.4200 . ? C31A C32A 1.559(15) . ? C32A C33A 1.3900 . ? C32A C37A 1.3900 . ? C33A C34A 1.3900 . ? C34A C35A 1.3900 . ? C34A C38A 1.548(16) . ? C35A C36A 1.3900 . ? C36A C37A 1.3900 . ? C38A N42A 1.333(15) . ? N41A N42A 1.4200 . ? N41A C45A 1.4200 . ? N42A C43A 1.4200 . ? C43A C44A 1.4200 . ? C44A C45A 1.4200 . ? C45A C52A 1.327(9) . ? N51A C52A 1.3900 . ? N51A C56A 1.3900 . ? C52A C53A 1.3900 . ? C53A C54A 1.3900 . ? C54A C55A 1.3900 . ? C55A C56A 1.3900 . ? N11B C12B 1.3900 . ? N11B C16B 1.3900 . ? C12B C25B 1.336(10) . ? C12B C13B 1.3900 . ? C13B C14B 1.3900 . ? C14B C15B 1.3900 . ? C15B C16B 1.3900 . ? N21B N22B 1.4200 . ? N21B C25B 1.4200 . ? N22B C31B 1.312(17) . ? N22B C23B 1.4200 . ? C23B C24B 1.4200 . ? C24B C25B 1.4200 . ? C31B C32B 1.531(17) . ? C32B C33B 1.3900 . ? C32B C37B 1.3900 . ? C33B C34B 1.3900 . ? C34B C35B 1.3900 . ? C34B C38B 1.514(16) . ? C35B C36B 1.3900 . ? C36B C37B 1.3900 . ? C38B N42B 1.454(15) . ? N41B N42B 1.4200 . ? N41B C45B 1.4200 . ? N42B C43B 1.4200 . ? C43B C44B 1.4200 . ? C44B C45B 1.4200 . ? C45B C52B 1.357(9) . ? N51B C52B 1.3900 . ? N51B C56B 1.3900 . ? C52B C53B 1.3900 . ? C53B C54B 1.3900 . ? C54B C55B 1.3900 . ? C55B C56B 1.3900 . ? N11C C12C 1.3900 . ? N11C C16C 1.3900 . ? C12C C25C 1.323(9) . ? C12C C13C 1.3900 . ? C13C C14C 1.3900 . ? C14C C15C 1.3900 . ? C15C C16C 1.3900 . ? N21C N22C 1.4200 . ? N21C C25C 1.4200 . ? N22C C23C 1.4200 . ? N22C C31C 1.430(13) . ? C23C C24C 1.4200 . ? C24C C25C 1.4200 . ? C31C C32C 1.494(13) . ? C32C C33C 1.3900 . ? C32C C37C 1.3900 . ? C33C C34C 1.3900 . ? C34C C35C 1.3900 . ? C34C C38C 1.544(14) . ? C35C C36C 1.3900 . ? C36C C37C 1.3900 . ? C38C N42C 1.458(14) . ? N41C N42C 1.4200 . ? N41C C45C 1.4200 . ? N42C C43C 1.4200 . ? C43C C44C 1.4200 . ? C44C C45C 1.4200 . ? C45C C52C 1.365(8) . ? N51C C52C 1.3900 . ? N51C C56C 1.3900 . ? C52C C53C 1.3900 . ? C53C C54C 1.3900 . ? C54C C55C 1.3900 . ? C55C C56C 1.3900 . ? N11D C12D 1.3900 . ? N11D C16D 1.3900 . ? C12D C25D 1.332(9) . ? C12D C13D 1.3900 . ? C13D C14D 1.3900 . ? C14D C15D 1.3900 . ? C15D C16D 1.3900 . ? N21D N22D 1.4200 . ? N21D C25D 1.4200 . ? N22D C23D 1.4200 . ? N22D C31D 1.471(15) . ? C23D C24D 1.4200 . ? C24D C25D 1.4200 . ? C31D C32D 1.534(15) . ? C32D C33D 1.3900 . ? C32D C37D 1.3900 . ? C33D C34D 1.3900 . ? C34D C35D 1.3900 . ? C34D C38D 1.613(14) . ? C35D C36D 1.3900 . ? C36D C37D 1.3900 . ? C38D N42D 1.299(13) . ? N41D N42D 1.4200 . ? N41D C45D 1.4200 . ? N41D Co2 2.063(7) 2_556 ? N42D C43D 1.4200 . ? C43D C44D 1.4200 . ? C44D C45D 1.4200 . ? C45D C52D 1.345(12) . ? N51D C52D 1.3900 . ? N51D C56D 1.3900 . ? N51D Co2 2.122(10) 2_556 ? C52D C53D 1.3900 . ? C53D C54D 1.3900 . ? C54D C55D 1.3900 . ? C55D C56D 1.3900 . ? N11E C12E 1.3900 . ? N11E C16E 1.3900 . ? C12E C25E 1.339(9) . ? C12E C13E 1.3900 . ? C13E C14E 1.3900 . ? C14E C15E 1.3900 . ? C15E C16E 1.3900 . ? N21E N22E 1.4200 . ? N21E C25E 1.4200 . ? N22E C31E 1.384(13) . ? N22E C23E 1.4200 . ? C23E C24E 1.4200 . ? C24E C25E 1.4200 . ? C31E C33E 1.417(16) . ? C32E C33E 1.356(14) 2_556 ? C32E C33E 1.356(14) . ? C33E C34E 1.390(16) . ? C34E C35E 1.470(16) . ? C35E C34E 1.470(16) 2_556 ? N11F C12F 1.3900 . ? N11F C16F 1.3900 . ? C12F C13F 1.3900 . ? C12F C25F 1.393(9) . ? C13F C14F 1.3900 . ? C14F C15F 1.3900 . ? C15F C16F 1.3900 . ? N21F N22F 1.4200 . ? N21F C25F 1.4200 . ? N22F C23F 1.4200 . ? N22F C31F 1.467(13) . ? C23F C24F 1.4200 . ? C24F C25F 1.4200 . ? C31F C32F 1.532(13) . ? C32F C33F 1.3900 . ? C32F C37F 1.3900 . ? C33F C34F 1.3900 . ? C34F C35F 1.3900 . ? C34F C38F 1.455(15) . ? C35F C36F 1.3900 . ? C36F C37F 1.3900 . ? C38F N42F 1.465(15) . ? N41F C45F 1.4200 . ? N41F N42F 1.4200 . ? N42F C43F 1.4200 . ? C43F C44F 1.4200 . ? C44F C45F 1.4200 . ? C45F C52F 1.313(9) . ? N51F C52F 1.3900 . ? N51F C56F 1.3900 . ? C52F C53F 1.3900 . ? C53F C54F 1.3900 . ? C54F C55F 1.3900 . ? C55F C56F 1.3900 . ? N11G C12G 1.3900 . ? N11G C16G 1.3900 . ? C12G C13G 1.3900 . ? C12G C25G 1.441(9) . ? C13G C14G 1.3900 . ? C14G C15G 1.3900 . ? C15G C16G 1.3900 . ? N21G N22G 1.4200 . ? N21G C25G 1.4200 . ? N22G C31G 1.355(13) . ? N22G C23G 1.4200 . ? C23G C24G 1.4200 . ? C24G C25G 1.4200 . ? C31G C32G 1.577(13) . ? C32G C33G 1.3900 . ? C32G C37G 1.3900 . ? C33G C34G 1.3900 . ? C34G C35G 1.3900 . ? C34G C38G 1.422(13) . ? C35G C36G 1.3900 . ? C36G C37G 1.3900 . ? C38G N42G 1.430(13) . ? N41G C45G 1.4200 . ? N41G N42G 1.4200 . ? N42G C43G 1.4200 . ? C43G C44G 1.4200 . ? C44G C45G 1.4200 . ? C45G C52G 1.330(9) . ? N51G C52G 1.3900 . ? N51G C56G 1.3900 . ? C52G C53G 1.3900 . ? C53G C54G 1.3900 . ? C54G C55G 1.3900 . ? C55G C56G 1.3900 . ? N11H C12H 1.3900 . ? N11H C16H 1.3900 . ? C12H C13H 1.3900 . ? C12H C25H 1.461(10) . ? C13H C14H 1.3900 . ? C14H C15H 1.3900 . ? C15H C16H 1.3900 . ? N21H C25H 1.4200 . ? N21H N22H 1.4200 . ? N22H C23H 1.4200 . ? N22H C31H 1.471(14) . ? C23H C24H 1.4200 . ? C24H C25H 1.4200 . ? C31H C32H 1.537(15) . ? C32H C33H 1.3900 . ? C32H C37H 1.3900 . ? C33H C34H 1.3900 . ? C34H C35H 1.3900 . ? C34H C38H 1.535(13) . ? C35H C36H 1.3900 . ? C36H C37H 1.3900 . ? C38H N42H 1.406(13) . ? N41H N42H 1.4200 . ? N41H C45H 1.4200 . ? N42H C43H 1.4200 . ? C43H C44H 1.4200 . ? C44H C45H 1.4200 . ? C45H C52H 1.451(9) . ? N51H C52H 1.3900 . ? N51H C56H 1.3900 . ? C52H C53H 1.3900 . ? C53H C54H 1.3900 . ? C54H C55H 1.3900 . ? C55H C56H 1.3900 . ? N11I C12I 1.3900 . ? N11I C16I 1.3900 . ? C12I C25I 1.388(9) . ? C12I C13I 1.3900 . ? C13I C14I 1.3900 . ? C14I C15I 1.3900 . ? C15I C16I 1.3900 . ? N21I N22I 1.4200 . ? N21I C25I 1.4200 . ? N22I C31I 1.370(13) . ? N22I C23I 1.4200 . ? C23I C24I 1.4200 . ? C24I C25I 1.4200 . ? C31I C32I 1.488(14) . ? C32I C33I 1.3900 . ? C32I C37I 1.3900 . ? C33I C34I 1.3900 . ? C34I C35I 1.3900 . ? C34I C38I 1.456(14) . ? C35I C36I 1.3900 . ? C36I C37I 1.3900 . ? C38I N42I 1.429(14) . ? N41I N42I 1.4200 . ? N41I C45I 1.4200 . ? N41I Co5 2.126(7) 2_556 ? N42I C43I 1.4200 . ? C43I C44I 1.4200 . ? C44I C45I 1.4200 . ? C45I C52I 1.322(10) . ? N51I C52I 1.3900 . ? N51I C56I 1.3900 . ? N51I Co5 2.117(8) 2_556 ? C52I C53I 1.3900 . ? C53I C54I 1.3900 . ? C54I C55I 1.3900 . ? C55I C56I 1.3900 . ? N11J C12J 1.3900 . ? N11J C16J 1.3900 . ? C12J C25J 1.323(9) . ? C12J C13J 1.3900 . ? C13J C14J 1.3900 . ? C14J C15J 1.3900 . ? C15J C16J 1.3900 . ? N21J N22J 1.4200 . ? N21J C25J 1.4200 . ? N22J C23J 1.4200 . ? N22J C31J 1.433(13) . ? C23J C24J 1.4200 . ? C24J C25J 1.4200 . ? C31J C32J 1.489(17) . ? C32J C34J 1.351(17) . ? C32J C33J 1.407(15) . ? C33J C32J 1.407(15) 2_556 ? C34J C35J 1.340(14) . ? C35J C34J 1.340(14) 2_556 ? Cl1 O11 1.429(10) . ? Cl1 O14 1.449(10) . ? Cl1 O12 1.492(10) . ? Cl1 O13 1.507(10) . ? Cl2 O22 1.436(8) . ? Cl2 O21 1.440(8) . ? Cl2 O23 1.461(8) . ? Cl2 O24 1.518(9) . ? Cl3 O33 1.444(9) . ? Cl3 O31 1.464(9) . ? Cl3 O32 1.467(9) . ? Cl3 O34 1.484(9) . ? Cl4 O42 1.438(12) . ? Cl4 O43 1.472(12) . ? Cl4 O44 1.502(11) . ? Cl4 O41 1.536(13) . ? Cl5 O52 1.453(9) . ? Cl5 O53 1.461(8) . ? Cl5 O54 1.484(8) . ? Cl5 O51 1.500(9) . ? Cl6 O63 1.435(8) . ? Cl6 O62 1.446(8) . ? Cl6 O61 1.474(8) . ? Cl6 O64 1.482(8) . ? Cl7 O72 1.414(11) . ? Cl7 O73 1.440(11) . ? Cl7 O74 1.458(9) . ? Cl7 O71 1.536(11) . ? Cl8 O83 1.416(11) . ? Cl8 O81 1.475(12) . ? Cl8 O84 1.480(10) . ? Cl8 O82 1.483(12) . ? Cl10 O102 1.415(15) . ? Cl10 O103 1.438(15) . ? Cl10 O104 1.461(18) . ? Cl10 O101 1.536(14) . ? Cl10 O105 1.547(14) . ? O102 O105 1.65(3) . ? Cl11 O111 1.399(11) . ? Cl11 O113 1.477(15) . ? Cl11 O115 1.510(15) . ? Cl11 O112 1.555(14) . ? Cl11 O114 1.601(15) . ? O111 O115 1.48(2) . ? C1A N2A 1.470(13) . ? N2A O3A 1.213(12) . ? N2A O4A 1.236(13) . ? C1B N2B 1.483(13) . ? N2B O4B 1.186(11) . ? N2B O3B 1.245(11) . ? C1C N2C 1.495(12) . ? N2C O4C 1.205(11) . ? N2C O3C 1.232(11) . ? C1D N2D 1.435(12) . ? N2D O4D 1.248(12) . ? N2D O3D 1.285(12) . ? C1E N2E 1.471(12) . ? N2E O3E 1.217(11) . ? N2E O4E 1.240(11) . ? C1F N2F 1.506(12) . ? N2F O3F 1.212(12) . ? N2F O4F 1.257(11) . ? C1G N2G 1.514(13) . ? N2G O3G 1.227(12) . ? N2G O4G 1.254(12) . ? C1H N2H 1.458(12) . ? N2H O4H 1.195(11) . ? N2H O3H 1.197(12) . ? C1I N2I 1.522(12) . ? N2I O3I 1.207(11) . ? N2I O4I 1.237(11) . ? C1J N2J 1.490(15) . ? N2J O4J 1.208(14) . ? N2J O3J 1.229(14) . ? Cl9 O92 1.411(13) . ? Cl9 O91 1.451(12) . ? Cl9 O93 1.478(12) . ? Cl9 O94 1.498(12) . ? 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 N11B Co1 N21A 100.9(4) . . ? N11B Co1 N21B 78.7(4) . . ? N21A Co1 N21B 90.5(4) . . ? N11B Co1 N11A 178.8(4) . . ? N21A Co1 N11A 78.1(4) . . ? N21B Co1 N11A 100.6(4) . . ? N11B Co1 N11C 96.9(4) . . ? N21A Co1 N11C 93.1(4) . . ? N21B Co1 N11C 174.8(4) . . ? N11A Co1 N11C 83.8(3) . . ? N11B Co1 N21C 89.4(3) . . ? N21A Co1 N21C 165.9(4) . . ? N21B Co1 N21C 101.0(4) . . ? N11A Co1 N21C 91.8(4) . . ? N11C Co1 N21C 75.9(4) . . ? N51A Co2 N41D 91.5(4) . 2_556 ? N51A Co2 N41A 79.4(4) . . ? N41D Co2 N41A 99.5(4) 2_556 . ? N51A Co2 N51D 96.5(4) . 2_556 ? N41D Co2 N51D 79.5(5) 2_556 2_556 ? N41A Co2 N51D 175.8(4) . 2_556 ? N51A Co2 N41B 169.5(4) . . ? N41D Co2 N41B 98.8(4) 2_556 . ? N41A Co2 N41B 97.2(4) . . ? N51D Co2 N41B 87.0(4) 2_556 . ? N51A Co2 N51B 92.8(4) . . ? N41D Co2 N51B 171.8(4) 2_556 . ? N41A Co2 N51B 88.1(3) . . ? N51D Co2 N51B 93.1(5) 2_556 . ? N41B Co2 N51B 77.1(4) . . ? N21E Co3 N21D 101.1(4) . . ? N21E Co3 N41C 101.0(3) . . ? N21D Co3 N41C 100.0(3) . . ? N21E Co3 N11E 76.9(3) . . ? N21D Co3 N11E 89.8(3) . . ? N41C Co3 N11E 170.2(3) . . ? N21E Co3 N11D 171.3(4) . . ? N21D Co3 N11D 75.9(4) . . ? N41C Co3 N11D 87.6(3) . . ? N11E Co3 N11D 94.8(3) . . ? N21E Co3 N51C 91.6(3) . . ? N21D Co3 N51C 167.3(3) . . ? N41C Co3 N51C 76.6(4) . . ? N11E Co3 N51C 93.8(3) . . ? N11D Co3 N51C 91.7(3) . . ? N21H Co4 N11G 93.0(4) . . ? N21H Co4 N21F 97.1(4) . . ? N11G Co4 N21F 169.9(4) . . ? N21H Co4 N11F 166.2(4) . . ? N11G Co4 N11F 93.1(4) . . ? N21F Co4 N11F 77.1(4) . . ? N21H Co4 N11H 78.6(4) . . ? N11G Co4 N11H 91.9(4) . . ? N21F Co4 N11H 90.6(3) . . ? N11F Co4 N11H 88.9(4) . . ? N21H Co4 N21G 104.2(4) . . ? N11G Co4 N21G 79.6(4) . . ? N21F Co4 N21G 97.3(4) . . ? N11F Co4 N21G 89.1(3) . . ? N11H Co4 N21G 171.1(4) . . ? N51G Co5 N41F 103.4(4) . . ? N51G Co5 N51I 85.0(3) . 2_556 ? N41F Co5 N51I 171.4(4) . 2_556 ? N51G Co5 N51F 175.7(4) . . ? N41F Co5 N51F 74.2(4) . . ? N51I Co5 N51F 97.3(4) 2_556 . ? N51G Co5 N41I 93.2(4) . 2_556 ? N41F Co5 N41I 103.4(4) . 2_556 ? N51I Co5 N41I 78.0(4) 2_556 2_556 ? N51F Co5 N41I 90.8(3) . 2_556 ? N51G Co5 N41G 77.1(4) . . ? N41F Co5 N41G 90.1(3) . . ? N51I Co5 N41G 89.6(4) 2_556 . ? N51F Co5 N41G 99.3(4) . . ? N41I Co5 N41G 165.0(4) 2_556 . ? N11J Co6 N21J 76.5(3) . . ? N11J Co6 N21I 169.0(4) . . ? N21J Co6 N21I 98.0(3) . . ? N11J Co6 N11I 93.7(4) . . ? N21J Co6 N11I 84.6(3) . . ? N21I Co6 N11I 76.2(4) . . ? N11J Co6 N41H 89.6(3) . . ? N21J Co6 N41H 103.2(4) . . ? N21I Co6 N41H 101.0(4) . . ? N11I Co6 N41H 172.1(4) . . ? N11J Co6 N51H 94.3(4) . . ? N21J Co6 N51H 170.7(4) . . ? N21I Co6 N51H 90.7(3) . . ? N11I Co6 N51H 94.8(4) . . ? N41H Co6 N51H 77.8(4) . . ? C12A N11A C16A 120.0 . . ? C12A N11A Co1 114.7(6) . . ? C16A N11A Co1 124.0(6) . . ? C25A C12A N11A 114.9(9) . . ? C25A C12A C13A 125.0(9) . . ? N11A C12A C13A 120.0 . . ? C14A C13A C12A 120.0 . . ? C15A C14A C13A 120.0 . . ? C14A C15A C16A 120.0 . . ? C15A C16A N11A 120.0 . . ? N22A N21A C25A 108.0 . . ? N22A N21A Co1 139.9(6) . . ? C25A N21A Co1 112.0(6) . . ? C31A N22A N21A 123.3(11) . . ? C31A N22A C23A 128.4(11) . . ? N21A N22A C23A 108.0 . . ? N22A C23A C24A 108.0 . . ? C25A C24A C23A 108.0 . . ? C12A C25A C24A 132.3(9) . . ? C12A C25A N21A 119.5(9) . . ? C24A C25A N21A 108.0 . . ? N22A C31A C32A 113.2(12) . . ? C33A C32A C37A 120.0 . . ? C33A C32A C31A 117.5(9) . . ? C37A C32A C31A 122.5(9) . . ? C32A C33A C34A 120.0 . . ? C35A C34A C33A 120.0 . . ? C35A C34A C38A 120.3(9) . . ? C33A C34A C38A 119.7(9) . . ? C36A C35A C34A 120.0 . . ? C35A C36A C37A 120.0 . . ? C36A C37A C32A 120.0 . . ? N42A C38A C34A 114.4(12) . . ? N42A N41A C45A 108.0 . . ? N42A N41A Co2 140.9(6) . . ? C45A N41A Co2 109.2(6) . . ? C38A N42A C43A 130.8(10) . . ? C38A N42A N41A 121.1(10) . . ? C43A N42A N41A 108.0 . . ? N42A C43A C44A 108.0 . . ? C43A C44A C45A 108.0 . . ? C52A C45A N41A 117.9(9) . . ? C52A C45A C44A 133.9(9) . . ? N41A C45A C44A 108.0 . . ? C52A N51A C56A 120.0 . . ? C52A N51A Co2 113.6(6) . . ? C56A N51A Co2 126.4(6) . . ? C45A C52A C53A 122.4(9) . . ? C45A C52A N51A 117.6(9) . . ? C53A C52A N51A 120.0 . . ? C52A C53A C54A 120.0 . . ? C55A C54A C53A 120.0 . . ? C54A C55A C56A 120.0 . . ? C55A C56A N51A 120.0 . . ? C12B N11B C16B 120.0 . . ? C12B N11B Co1 111.9(7) . . ? C16B N11B Co1 128.0(7) . . ? C25B C12B C13B 120.2(10) . . ? C25B C12B N11B 118.9(10) . . ? C13B C12B N11B 120.0 . . ? C14B C13B C12B 120.0 . . ? C13B C14B C15B 120.0 . . ? C16B C15B C14B 120.0 . . ? C15B C16B N11B 120.0 . . ? N22B N21B C25B 108.0 . . ? N22B N21B Co1 140.2(7) . . ? C25B N21B Co1 111.7(7) . . ? C31B N22B N21B 120.1(13) . . ? C31B N22B C23B 131.9(13) . . ? N21B N22B C23B 108.0 . . ? C24B C23B N22B 108.0 . . ? C25B C24B C23B 108.0 . . ? C12B C25B C24B 134.1(10) . . ? C12B C25B N21B 117.3(11) . . ? C24B C25B N21B 108.0 . . ? N22B C31B C32B 120.9(15) . . ? C33B C32B C37B 120.0 . . ? C33B C32B C31B 115.6(11) . . ? C37B C32B C31B 124.3(11) . . ? C34B C33B C32B 120.0 . . ? C33B C34B C35B 120.0 . . ? C33B C34B C38B 118.1(11) . . ? C35B C34B C38B 121.7(11) . . ? C36B C35B C34B 120.0 . . ? C35B C36B C37B 120.0 . . ? C36B C37B C32B 120.0 . . ? N42B C38B C34B 105.4(11) . . ? N42B N41B C45B 108.0 . . ? N42B N41B Co2 139.8(6) . . ? C45B N41B Co2 111.6(6) . . ? C43B N42B N41B 108.0 . . ? C43B N42B C38B 134.5(10) . . ? N41B N42B C38B 117.3(10) . . ? N42B C43B C44B 108.0 . . ? C45B C44B C43B 108.0 . . ? C52B C45B C44B 130.2(10) . . ? C52B C45B N41B 121.8(10) . . ? C44B C45B N41B 108.0 . . ? C52B N51B C56B 120.0 . . ? C52B N51B Co2 114.6(7) . . ? C56B N51B Co2 125.4(7) . . ? C45B C52B N51B 114.6(10) . . ? C45B C52B C53B 125.4(10) . . ? N51B C52B C53B 120.0 . . ? C54B C53B C52B 120.0 . . ? C55B C54B C53B 120.0 . . ? C56B C55B C54B 120.0 . . ? C55B C56B N51B 120.0 . . ? C12C N11C C16C 120.0 . . ? C12C N11C Co1 114.5(6) . . ? C16C N11C Co1 123.7(6) . . ? C25C C12C N11C 117.2(9) . . ? C25C C12C C13C 122.8(9) . . ? N11C C12C C13C 120.0 . . ? C14C C13C C12C 120.0 . . ? C15C C14C C13C 120.0 . . ? C14C C15C C16C 120.0 . . ? C15C C16C N11C 120.0 . . ? N22C N21C C25C 108.0 . . ? N22C N21C Co1 138.7(6) . . ? C25C N21C Co1 113.2(6) . . ? N21C N22C C23C 108.0 . . ? N21C N22C C31C 119.9(9) . . ? C23C N22C C31C 132.1(9) . . ? C24C C23C N22C 108.0 . . ? C23C C24C C25C 108.0 . . ? C12C C25C C24C 134.1(9) . . ? C12C C25C N21C 117.9(9) . . ? C24C C25C N21C 108.0 . . ? N22C C31C C32C 112.0(10) . . ? C33C C32C C37C 120.0 . . ? C33C C32C C31C 114.9(9) . . ? C37C C32C C31C 125.0(9) . . ? C34C C33C C32C 120.0 . . ? C33C C34C C35C 120.0 . . ? C33C C34C C38C 127.3(9) . . ? C35C C34C C38C 112.7(9) . . ? C34C C35C C36C 120.0 . . ? C37C C36C C35C 120.0 . . ? C36C C37C C32C 120.0 . . ? N42C C38C C34C 106.5(11) . . ? N42C N41C C45C 108.0 . . ? N42C N41C Co3 139.4(6) . . ? C45C N41C Co3 111.8(6) . . ? N41C N42C C43C 108.0 . . ? N41C N42C C38C 122.3(9) . . ? C43C N42C C38C 129.6(9) . . ? C44C C43C N42C 108.0 . . ? C43C C44C C45C 108.0 . . ? C52C C45C C44C 130.8(8) . . ? C52C C45C N41C 121.1(8) . . ? C44C C45C N41C 108.0 . . ? C52C N51C C56C 120.0 . . ? C52C N51C Co3 116.5(5) . . ? C56C N51C Co3 123.5(5) . . ? C45C C52C N51C 113.0(8) . . ? C45C C52C C53C 127.0(8) . . ? N51C C52C C53C 120.0 . . ? C52C C53C C54C 120.0 . . ? C55C C54C C53C 120.0 . . ? C56C C55C C54C 120.0 . . ? C55C C56C N51C 120.0 . . ? C12D N11D C16D 120.0 . . ? C12D N11D Co3 115.2(6) . . ? C16D N11D Co3 124.7(6) . . ? C25D C12D C13D 124.5(9) . . ? C25D C12D N11D 115.4(9) . . ? C13D C12D N11D 120.0 . . ? C12D C13D C14D 120.0 . . ? C13D C14D C15D 120.0 . . ? C16D C15D C14D 120.0 . . ? C15D C16D N11D 120.0 . . ? N22D N21D C25D 108.0 . . ? N22D N21D Co3 136.6(6) . . ? C25D N21D Co3 112.5(6) . . ? N21D N22D C23D 108.0 . . ? N21D N22D C31D 121.8(10) . . ? C23D N22D C31D 130.1(10) . . ? C24D C23D N22D 108.0 . . ? C23D C24D C25D 108.0 . . ? C12D C25D C24D 133.8(9) . . ? C12D C25D N21D 118.2(9) . . ? C24D C25D N21D 108.0 . . ? N22D C31D C32D 109.4(11) . . ? C33D C32D C37D 120.0 . . ? C33D C32D C31D 113.2(9) . . ? C37D C32D C31D 126.8(9) . . ? C34D C33D C32D 120.0 . . ? C33D C34D C35D 120.0 . . ? C33D C34D C38D 114.0(9) . . ? C35D C34D C38D 125.4(9) . . ? C36D C35D C34D 120.0 . . ? C35D C36D C37D 120.0 . . ? C36D C37D C32D 120.0 . . ? N42D C38D C34D 109.8(11) . . ? N42D N41D C45D 108.0 . . ? N42D N41D Co2 139.3(6) . 2_556 ? C45D N41D Co2 112.7(6) . 2_556 ? C38D N42D N41D 124.2(11) . . ? C38D N42D C43D 127.6(11) . . ? N41D N42D C43D 108.0 . . ? C44D C43D N42D 108.0 . . ? C43D C44D C45D 108.0 . . ? C52D C45D N41D 117.7(11) . . ? C52D C45D C44D 134.2(11) . . ? N41D C45D C44D 108.0 . . ? C52D N51D C56D 120.0 . . ? C52D N51D Co2 111.3(10) . 2_556 ? C56D N51D Co2 126.8(10) . 2_556 ? C45D C52D N51D 118.8(15) . . ? C45D C52D C53D 120.1(15) . . ? N51D C52D C53D 120.0 . . ? C54D C53D C52D 120.0 . . ? C55D C54D C53D 120.0 . . ? C54D C55D C56D 120.0 . . ? C55D C56D N51D 120.0 . . ? C12E N11E C16E 120.0 . . ? C12E N11E Co3 114.9(5) . . ? C16E N11E Co3 125.0(5) . . ? C25E C12E C13E 123.6(8) . . ? C25E C12E N11E 116.2(8) . . ? C13E C12E N11E 120.0 . . ? C12E C13E C14E 120.0 . . ? C15E C14E C13E 120.0 . . ? C14E C15E C16E 120.0 . . ? C15E C16E N11E 120.0 . . ? N22E N21E C25E 108.0 . . ? N22E N21E Co3 137.5(6) . . ? C25E N21E Co3 113.2(6) . . ? C31E N22E C23E 125.5(9) . . ? C31E N22E N21E 126.4(9) . . ? C23E N22E N21E 108.0 . . ? N22E C23E C24E 108.0 . . ? C23E C24E C25E 108.0 . . ? C12E C25E N21E 118.3(9) . . ? C12E C25E C24E 133.6(9) . . ? N21E C25E C24E 108.0 . . ? N22E C31E C33E 116.0(12) . . ? C33E C32E C33E 133(2) 2_556 . ? C32E C33E C34E 113.8(16) . . ? C32E C33E C31E 126.5(14) . . ? C34E C33E C31E 119.6(12) . . ? C33E C34E C35E 120.7(15) . . ? C34E C35E C34E 118(2) . 2_556 ? C12F N11F C16F 120.0 . . ? C12F N11F Co4 117.5(6) . . ? C16F N11F Co4 122.5(6) . . ? N11F C12F C13F 120.0 . . ? N11F C12F C25F 112.0(8) . . ? C13F C12F C25F 128.0(8) . . ? C12F C13F C14F 120.0 . . ? C13F C14F C15F 120.0 . . ? C16F C15F C14F 120.0 . . ? C15F C16F N11F 120.0 . . ? N22F N21F C25F 108.0 . . ? N22F N21F Co4 140.2(5) . . ? C25F N21F Co4 111.8(5) . . ? C23F N22F N21F 108.0 . . ? C23F N22F C31F 132.7(8) . . ? N21F N22F C31F 119.1(8) . . ? C24F C23F N22F 108.0 . . ? C23F C24F C25F 108.0 . . ? C12F C25F C24F 130.3(8) . . ? C12F C25F N21F 121.6(8) . . ? C24F C25F N21F 108.0 . . ? N22F C31F C32F 106.4(9) . . ? C33F C32F C37F 120.0 . . ? C33F C32F C31F 115.9(8) . . ? C37F C32F C31F 123.5(8) . . ? C34F C33F C32F 120.0 . . ? C33F C34F C35F 120.0 . . ? C33F C34F C38F 123.1(9) . . ? C35F C34F C38F 116.7(9) . . ? C36F C35F C34F 120.0 . . ? C35F C36F C37F 120.0 . . ? C36F C37F C32F 120.0 . . ? C34F C38F N42F 115.8(12) . . ? C45F N41F N42F 108.0 . . ? C45F N41F Co5 114.5(6) . . ? N42F N41F Co5 137.5(6) . . ? N41F N42F C43F 108.0 . . ? N41F N42F C38F 121.6(9) . . ? C43F N42F C38F 130.4(9) . . ? N42F C43F C44F 108.0 . . ? C45F C44F C43F 108.0 . . ? C52F C45F C44F 132.9(9) . . ? C52F C45F N41F 119.0(9) . . ? C44F C45F N41F 108.0 . . ? C52F N51F C56F 120.0 . . ? C52F N51F Co5 118.1(6) . . ? C56F N51F Co5 121.7(6) . . ? C45F C52F N51F 113.1(9) . . ? C45F C52F C53F 126.5(9) . . ? N51F C52F C53F 120.0 . . ? C52F C53F C54F 120.0 . . ? C55F C54F C53F 120.0 . . ? C56F C55F C54F 120.0 . . ? C55F C56F N51F 120.0 . . ? C12G N11G C16G 120.0 . . ? C12G N11G Co4 111.4(6) . . ? C16G N11G Co4 128.5(6) . . ? N11G C12G C13G 120.0 . . ? N11G C12G C25G 121.2(9) . . ? C13G C12G C25G 118.8(9) . . ? C14G C13G C12G 120.0 . . ? C13G C14G C15G 120.0 . . ? C16G C15G C14G 120.0 . . ? C15G C16G N11G 120.0 . . ? N22G N21G C25G 108.0 . . ? N22G N21G Co4 139.9(6) . . ? C25G N21G Co4 111.7(6) . . ? C31G N22G N21G 120.5(10) . . ? C31G N22G C23G 131.2(10) . . ? N21G N22G C23G 108.0 . . ? N22G C23G C24G 108.0 . . ? C23G C24G C25G 108.0 . . ? N21G C25G C24G 108.0 . . ? N21G C25G C12G 114.1(9) . . ? C24G C25G C12G 136.9(9) . . ? N22G C31G C32G 114.1(10) . . ? C33G C32G C37G 120.0 . . ? C33G C32G C31G 119.8(9) . . ? C37G C32G C31G 120.2(9) . . ? C32G C33G C34G 120.0 . . ? C33G C34G C35G 120.0 . . ? C33G C34G C38G 122.4(9) . . ? C35G C34G C38G 117.3(9) . . ? C36G C35G C34G 120.0 . . ? C35G C36G C37G 120.0 . . ? C36G C37G C32G 120.0 . . ? C34G C38G N42G 107.7(10) . . ? C45G N41G N42G 108.0 . . ? C45G N41G Co5 110.4(6) . . ? N42G N41G Co5 140.7(6) . . ? N41G N42G C43G 108.0 . . ? N41G N42G C38G 118.7(10) . . ? C43G N42G C38G 133.2(10) . . ? N42G C43G C44G 108.0 . . ? C43G C44G C45G 108.0 . . ? C52G C45G N41G 120.7(9) . . ? C52G C45G C44G 131.3(9) . . ? N41G C45G C44G 108.0 . . ? C52G N51G C56G 120.0 . . ? C52G N51G Co5 115.9(6) . . ? C56G N51G Co5 123.8(6) . . ? C45G C52G N51G 115.3(9) . . ? C45G C52G C53G 124.7(9) . . ? N51G C52G C53G 120.0 . . ? C54G C53G C52G 120.0 . . ? C55G C54G C53G 120.0 . . ? C54G C55G C56G 120.0 . . ? C55G C56G N51G 120.0 . . ? C12H N11H C16H 120.0 . . ? C12H N11H Co4 115.1(6) . . ? C16H N11H Co4 124.8(7) . . ? C13H C12H N11H 120.0 . . ? C13H C12H C25H 124.9(9) . . ? N11H C12H C25H 115.1(9) . . ? C12H C13H C14H 120.0 . . ? C15H C14H C13H 120.0 . . ? C16H C15H C14H 120.0 . . ? C15H C16H N11H 120.0 . . ? C25H N21H N22H 108.0 . . ? C25H N21H Co4 113.8(7) . . ? N22H N21H Co4 137.9(7) . . ? C23H N22H N21H 108.0 . . ? C23H N22H C31H 132.6(10) . . ? N21H N22H C31H 118.9(10) . . ? C24H C23H N22H 108.0 . . ? C25H C24H C23H 108.0 . . ? C24H C25H N21H 108.0 . . ? C24H C25H C12H 134.2(9) . . ? N21H C25H C12H 117.1(9) . . ? N22H C31H C32H 108.9(11) . . ? C33H C32H C37H 120.0 . . ? C33H C32H C31H 113.9(9) . . ? C37H C32H C31H 126.1(9) . . ? C32H C33H C34H 120.0 . . ? C33H C34H C35H 120.0 . . ? C33H C34H C38H 116.0(8) . . ? C35H C34H C38H 123.8(8) . . ? C36H C35H C34H 120.0 . . ? C35H C36H C37H 120.0 . . ? C36H C37H C32H 120.0 . . ? N42H C38H C34H 112.0(10) . . ? N42H N41H C45H 108.0 . . ? N42H N41H Co6 139.1(6) . . ? C45H N41H Co6 112.5(6) . . ? C38H N42H C43H 126.4(10) . . ? C38H N42H N41H 125.4(10) . . ? C43H N42H N41H 108.0 . . ? C44H C43H N42H 108.0 . . ? C43H C44H C45H 108.0 . . ? C44H C45H N41H 108.0 . . ? C44H C45H C52H 132.5(9) . . ? N41H C45H C52H 119.5(9) . . ? C52H N51H C56H 120.0 . . ? C52H N51H Co6 115.6(7) . . ? C56H N51H Co6 124.3(7) . . ? N51H C52H C53H 120.0 . . ? N51H C52H C45H 114.0(9) . . ? C53H C52H C45H 126.0(9) . . ? C52H C53H C54H 120.0 . . ? C53H C54H C55H 120.0 . . ? C56H C55H C54H 120.0 . . ? C55H C56H N51H 120.0 . . ? C12I N11I C16I 120.0 . . ? C12I N11I Co6 114.9(6) . . ? C16I N11I Co6 125.1(6) . . ? C25I C12I C13I 122.1(8) . . ? C25I C12I N11I 117.9(8) . . ? C13I C12I N11I 120.0 . . ? C14I C13I C12I 120.0 . . ? C13I C14I C15I 120.0 . . ? C14I C15I C16I 120.0 . . ? C15I C16I N11I 120.0 . . ? N22I N21I C25I 108.0 . . ? N22I N21I Co6 136.6(6) . . ? C25I N21I Co6 115.3(6) . . ? C31I N22I N21I 120.1(10) . . ? C31I N22I C23I 130.6(10) . . ? N21I N22I C23I 108.0 . . ? N22I C23I C24I 108.0 . . ? C25I C24I C23I 108.0 . . ? C12I C25I C24I 136.5(9) . . ? C12I C25I N21I 114.9(9) . . ? C24I C25I N21I 108.0 . . ? N22I C31I C32I 114.7(11) . . ? C33I C32I C37I 120.0 . . ? C33I C32I C31I 125.7(9) . . ? C37I C32I C31I 113.9(9) . . ? C32I C33I C34I 120.0 . . ? C35I C34I C33I 120.0 . . ? C35I C34I C38I 125.1(9) . . ? C33I C34I C38I 114.7(9) . . ? C34I C35I C36I 120.0 . . ? C37I C36I C35I 120.0 . . ? C36I C37I C32I 120.0 . . ? N42I C38I C34I 112.7(11) . . ? N42I N41I C45I 108.0 . . ? N42I N41I Co5 140.4(7) . 2_556 ? C45I N41I Co5 111.4(7) . 2_556 ? N41I N42I C43I 108.0 . . ? N41I N42I C38I 120.7(10) . . ? C43I N42I C38I 130.2(10) . . ? C44I C43I N42I 108.0 . . ? C43I C44I C45I 108.0 . . ? C52I C45I C44I 133.2(11) . . ? C52I C45I N41I 118.8(11) . . ? C44I C45I N41I 108.0 . . ? C52I N51I C56I 120.0 . . ? C52I N51I Co5 113.0(7) . 2_556 ? C56I N51I Co5 127.0(7) . 2_556 ? C45I C52I C53I 121.5(11) . . ? C45I C52I N51I 118.5(11) . . ? C53I C52I N51I 120.0 . . ? C52I C53I C54I 120.0 . . ? C55I C54I C53I 120.0 . . ? C54I C55I C56I 120.0 . . ? C55I C56I N51I 120.0 . . ? C12J N11J C16J 120.0 . . ? C12J N11J Co6 113.6(5) . . ? C16J N11J Co6 126.4(5) . . ? C25J C12J N11J 118.8(8) . . ? C25J C12J C13J 121.0(8) . . ? N11J C12J C13J 120.0 . . ? C14J C13J C12J 120.0 . . ? C15J C14J C13J 120.0 . . ? C14J C15J C16J 120.0 . . ? C15J C16J N11J 120.0 . . ? N22J N21J C25J 108.0 . . ? N22J N21J Co6 137.5(5) . . ? C25J N21J Co6 113.4(5) . . ? N21J N22J C23J 108.0 . . ? N21J N22J C31J 128.8(9) . . ? C23J N22J C31J 122.8(9) . . ? C24J C23J N22J 108.0 . . ? C23J C24J C25J 108.0 . . ? C12J C25J C24J 135.6(8) . . ? C12J C25J N21J 116.3(8) . . ? C24J C25J N21J 108.0 . . ? N22J C31J C32J 112.8(11) . . ? C34J C32J C33J 115.5(15) . . ? C34J C32J C31J 129.0(14) . . ? C33J C32J C31J 115.2(13) . . ? C32J C33J C32J 123.3(19) . 2_556 ? C35J C34J C32J 122.0(16) . . ? C34J C35J C34J 122(2) . 2_556 ? O11 Cl1 O14 114.3(9) . . ? O11 Cl1 O12 110.1(9) . . ? O14 Cl1 O12 117.9(9) . . ? O11 Cl1 O13 98.5(9) . . ? O14 Cl1 O13 109.4(9) . . ? O12 Cl1 O13 104.3(9) . . ? O22 Cl2 O21 111.1(6) . . ? O22 Cl2 O23 107.1(7) . . ? O21 Cl2 O23 112.5(6) . . ? O22 Cl2 O24 110.4(6) . . ? O21 Cl2 O24 103.8(6) . . ? O23 Cl2 O24 112.0(6) . . ? O33 Cl3 O31 108.7(7) . . ? O33 Cl3 O32 112.6(7) . . ? O31 Cl3 O32 105.4(7) . . ? O33 Cl3 O34 109.6(7) . . ? O31 Cl3 O34 111.8(7) . . ? O32 Cl3 O34 108.8(7) . . ? O42 Cl4 O43 114.9(13) . . ? O42 Cl4 O44 112.6(12) . . ? O43 Cl4 O44 109.5(11) . . ? O42 Cl4 O41 105.5(13) . . ? O43 Cl4 O41 106.0(13) . . ? O44 Cl4 O41 107.8(12) . . ? O52 Cl5 O53 109.0(7) . . ? O52 Cl5 O54 111.6(7) . . ? O53 Cl5 O54 108.1(6) . . ? O52 Cl5 O51 107.7(6) . . ? O53 Cl5 O51 108.8(6) . . ? O54 Cl5 O51 111.6(6) . . ? O63 Cl6 O62 110.3(6) . . ? O63 Cl6 O61 108.8(6) . . ? O62 Cl6 O61 111.6(6) . . ? O63 Cl6 O64 110.0(6) . . ? O62 Cl6 O64 108.6(6) . . ? O61 Cl6 O64 107.5(6) . . ? O72 Cl7 O73 111.8(10) . . ? O72 Cl7 O74 124.4(9) . . ? O73 Cl7 O74 107.3(9) . . ? O72 Cl7 O71 103.7(9) . . ? O73 Cl7 O71 107.1(10) . . ? O74 Cl7 O71 100.8(9) . . ? O83 Cl8 O81 110.7(12) . . ? O83 Cl8 O84 106.7(10) . . ? O81 Cl8 O84 115.5(11) . . ? O83 Cl8 O82 113.6(12) . . ? O81 Cl8 O82 105.5(12) . . ? O84 Cl8 O82 104.9(10) . . ? O102 Cl10 O103 119.0(16) . . ? O102 Cl10 O104 126.5(19) . . ? O103 Cl10 O104 99.7(18) . . ? O102 Cl10 O101 97.9(14) . . ? O103 Cl10 O101 102.0(14) . . ? O104 Cl10 O101 109.2(17) . . ? O102 Cl10 O105 67.6(11) . . ? O103 Cl10 O105 85.5(13) . . ? O104 Cl10 O105 81.5(16) . . ? O101 Cl10 O105 165.4(15) . . ? Cl10 O102 O105 60.0(9) . . ? Cl10 O105 O102 52.4(8) . . ? O111 Cl11 O113 120.8(13) . . ? O111 Cl11 O115 61.0(9) . . ? O113 Cl11 O115 108.6(13) . . ? O111 Cl11 O112 95.0(10) . . ? O113 Cl11 O112 107.6(13) . . ? O115 Cl11 O112 143.3(13) . . ? O111 Cl11 O114 141.3(12) . . ? O113 Cl11 O114 88.6(12) . . ? O115 Cl11 O114 87.2(12) . . ? O112 Cl11 O114 99.3(11) . . ? Cl11 O111 O115 63.2(8) . . ? O111 O115 Cl11 55.8(7) . . ? O3A N2A O4A 124.3(19) . . ? O3A N2A C1A 119.6(17) . . ? O4A N2A C1A 107.1(15) . . ? O4B N2B O3B 126.3(16) . . ? O4B N2B C1B 117.0(14) . . ? O3B N2B C1B 116.6(14) . . ? O4C N2C O3C 122.7(15) . . ? O4C N2C C1C 122.6(14) . . ? O3C N2C C1C 112.8(13) . . ? O4D N2D O3D 128.6(16) . . ? O4D N2D C1D 108.5(13) . . ? O3D N2D C1D 122.2(15) . . ? O3E N2E O4E 127.9(15) . . ? O3E N2E C1E 115.7(13) . . ? O4E N2E C1E 116.2(13) . . ? O3F N2F O4F 125.6(16) . . ? O3F N2F C1F 117.4(14) . . ? O4F N2F C1F 115.2(13) . . ? O3G N2G O4G 133.8(18) . . ? O3G N2G C1G 114.5(15) . . ? O4G N2G C1G 111.5(14) . . ? O4H N2H O3H 122.7(16) . . ? O4H N2H C1H 120.6(14) . . ? O3H N2H C1H 114.1(14) . . ? O3I N2I O4I 133.7(15) . . ? O3I N2I C1I 115.9(13) . . ? O4I N2I C1I 109.9(12) . . ? O4J N2J O3J 123(3) . . ? O4J N2J C1J 118(2) . . ? O3J N2J C1J 95.6(17) . . ? O92 Cl9 O91 112.2(15) . . ? O92 Cl9 O93 115.3(15) . . ? O91 Cl9 O93 95.0(12) . . ? O92 Cl9 O94 107.3(14) . . ? O91 Cl9 O94 119.9(15) . . ? O93 Cl9 O94 107.0(13) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N11B Co1 N11A C12A -41(18) . . . . ? N21A Co1 N11A C12A -7.5(4) . . . . ? N21B Co1 N11A C12A -95.8(5) . . . . ? N11C Co1 N11A C12A 87.0(5) . . . . ? N21C Co1 N11A C12A 162.6(5) . . . . ? N11B Co1 N11A C16A 152(18) . . . . ? N21A Co1 N11A C16A -174.3(5) . . . . ? N21B Co1 N11A C16A 97.4(5) . . . . ? N11C Co1 N11A C16A -79.7(5) . . . . ? N21C Co1 N11A C16A -4.1(5) . . . . ? C16A N11A C12A C25A 177.6(9) . . . . ? Co1 N11A C12A C25A 10.3(8) . . . . ? C16A N11A C12A C13A 0.0 . . . . ? Co1 N11A C12A C13A -167.3(5) . . . . ? C25A C12A C13A C14A -177.3(10) . . . . ? N11A C12A C13A C14A 0.0 . . . . ? C12A C13A C14A C15A 0.0 . . . . ? C13A C14A C15A C16A 0.0 . . . . ? C14A C15A C16A N11A 0.0 . . . . ? C12A N11A C16A C15A 0.0 . . . . ? Co1 N11A C16A C15A 166.1(6) . . . . ? N11B Co1 N21A N22A -1.9(9) . . . . ? N21B Co1 N21A N22A -80.5(8) . . . . ? N11A Co1 N21A N22A 178.8(8) . . . . ? N11C Co1 N21A N22A 95.8(8) . . . . ? N21C Co1 N21A N22A 134.3(15) . . . . ? N11B Co1 N21A C25A -177.1(5) . . . . ? N21B Co1 N21A C25A 104.2(6) . . . . ? N11A Co1 N21A C25A 3.6(5) . . . . ? N11C Co1 N21A C25A -79.5(5) . . . . ? N21C Co1 N21A C25A -41.0(17) . . . . ? C25A N21A N22A C31A 174.2(12) . . . . ? Co1 N21A N22A C31A -1.2(14) . . . . ? C25A N21A N22A C23A 0.0 . . . . ? Co1 N21A N22A C23A -175.4(9) . . . . ? C31A N22A C23A C24A -173.8(13) . . . . ? N21A N22A C23A C24A 0.0 . . . . ? N22A C23A C24A C25A 0.0 . . . . ? N11A C12A C25A C24A 177.8(7) . . . . ? C13A C12A C25A C24A -4.8(13) . . . . ? N11A C12A C25A N21A -7.4(10) . . . . ? C13A C12A C25A N21A 170.0(5) . . . . ? C23A C24A C25A C12A 175.3(12) . . . . ? C23A C24A C25A N21A 0.0 . . . . ? N22A N21A C25A C12A -176.0(10) . . . . ? Co1 N21A C25A C12A 0.8(9) . . . . ? N22A N21A C25A C24A 0.0 . . . . ? Co1 N21A C25A C24A 176.8(6) . . . . ? N21A N22A C31A C32A 125.2(11) . . . . ? C23A N22A C31A C32A -61.9(15) . . . . ? N22A C31A C32A C33A -61.4(14) . . . . ? N22A C31A C32A C37A 120.0(11) . . . . ? C37A C32A C33A C34A 0.0 . . . . ? C31A C32A C33A C34A -178.7(10) . . . . ? C32A C33A C34A C35A 0.0 . . . . ? C32A C33A C34A C38A 179.2(11) . . . . ? C33A C34A C35A C36A 0.0 . . . . ? C38A C34A C35A C36A -179.2(11) . . . . ? C34A C35A C36A C37A 0.0 . . . . ? C35A C36A C37A C32A 0.0 . . . . ? C33A C32A C37A C36A 0.0 . . . . ? C31A C32A C37A C36A 178.6(10) . . . . ? C35A C34A C38A N42A 8.0(17) . . . . ? C33A C34A C38A N42A -171.2(9) . . . . ? N51A Co2 N41A N42A 173.8(9) . . . . ? N41D Co2 N41A N42A -96.5(8) 2_556 . . . ? N51D Co2 N41A N42A -172(7) 2_556 . . . ? N41B Co2 N41A N42A 3.8(9) . . . . ? N51B Co2 N41A N42A 80.5(8) . . . . ? N51A Co2 N41A C45A 12.3(5) . . . . ? N41D Co2 N41A C45A 102.1(5) 2_556 . . . ? N51D Co2 N41A C45A 26(7) 2_556 . . . ? N41B Co2 N41A C45A -157.6(5) . . . . ? N51B Co2 N41A C45A -80.9(5) . . . . ? C34A C38A N42A C43A 78.0(16) . . . . ? C34A C38A N42A N41A -97.2(13) . . . . ? C45A N41A N42A C38A 176.2(12) . . . . ? Co2 N41A N42A C38A 14.7(14) . . . . ? C45A N41A N42A C43A 0.0 . . . . ? Co2 N41A N42A C43A -161.6(9) . . . . ? C38A N42A C43A C44A -175.7(13) . . . . ? N41A N42A C43A C44A 0.0 . . . . ? N42A C43A C44A C45A 0.0 . . . . ? N42A N41A C45A C52A 175.1(10) . . . . ? Co2 N41A C45A C52A -17.1(9) . . . . ? N42A N41A C45A C44A 0.0 . . . . ? Co2 N41A C45A C44A 167.8(6) . . . . ? C43A C44A C45A C52A -173.9(12) . . . . ? C43A C44A C45A N41A 0.0 . . . . ? N41D Co2 N51A C52A -106.3(5) 2_556 . . . ? N41A Co2 N51A C52A -6.9(5) . . . . ? N51D Co2 N51A C52A 174.1(6) 2_556 . . . ? N41B Co2 N51A C52A 65(2) . . . . ? N51B Co2 N51A C52A 80.6(5) . . . . ? N41D Co2 N51A C56A 73.1(6) 2_556 . . . ? N41A Co2 N51A C56A 172.5(6) . . . . ? N51D Co2 N51A C56A -6.5(7) 2_556 . . . ? N41B Co2 N51A C56A -116(2) . . . . ? N51B Co2 N51A C56A -100.0(6) . . . . ? N41A C45A C52A C53A -167.6(5) . . . . ? C44A C45A C52A C53A 5.9(14) . . . . ? N41A C45A C52A N51A 12.3(11) . . . . ? C44A C45A C52A N51A -174.2(7) . . . . ? C56A N51A C52A C45A -179.9(10) . . . . ? Co2 N51A C52A C45A -0.5(8) . . . . ? C56A N51A C52A C53A 0.0 . . . . ? Co2 N51A C52A C53A 179.5(6) . . . . ? C45A C52A C53A C54A 179.9(10) . . . . ? N51A C52A C53A C54A 0.0 . . . . ? C52A C53A C54A C55A 0.0 . . . . ? C53A C54A C55A C56A 0.0 . . . . ? C54A C55A C56A N51A 0.0 . . . . ? C52A N51A C56A C55A 0.0 . . . . ? Co2 N51A C56A C55A -179.4(6) . . . . ? N21A Co1 N11B C12B -80.3(5) . . . . ? N21B Co1 N11B C12B 8.0(5) . . . . ? N11A Co1 N11B C12B -47(18) . . . . ? N11C Co1 N11B C12B -174.9(5) . . . . ? N21C Co1 N11B C12B 109.4(5) . . . . ? N21A Co1 N11B C16B 95.9(6) . . . . ? N21B Co1 N11B C16B -175.7(6) . . . . ? N11A Co1 N11B C16B 130(18) . . . . ? N11C Co1 N11B C16B 1.4(6) . . . . ? N21C Co1 N11B C16B -74.4(6) . . . . ? C16B N11B C12B C25B 169.3(9) . . . . ? Co1 N11B C12B C25B -14.0(8) . . . . ? C16B N11B C12B C13B 0.0 . . . . ? Co1 N11B C12B C13B 176.6(6) . . . . ? C25B C12B C13B C14B -169.2(10) . . . . ? N11B C12B C13B C14B 0.0 . . . . ? C12B C13B C14B C15B 0.0 . . . . ? C13B C14B C15B C16B 0.0 . . . . ? C14B C15B C16B N11B 0.0 . . . . ? C12B N11B C16B C15B 0.0 . . . . ? Co1 N11B C16B C15B -176.0(7) . . . . ? N11B Co1 N21B N22B -177.8(9) . . . . ? N21A Co1 N21B N22B -76.8(9) . . . . ? N11A Co1 N21B N22B 1.2(9) . . . . ? N11C Co1 N21B N22B 148(4) . . . . ? N21C Co1 N21B N22B 95.1(8) . . . . ? N11B Co1 N21B C25B -1.8(6) . . . . ? N21A Co1 N21B C25B 99.2(6) . . . . ? N11A Co1 N21B C25B 177.2(6) . . . . ? N11C Co1 N21B C25B -36(4) . . . . ? N21C Co1 N21B C25B -88.9(6) . . . . ? C25B N21B N22B C31B -180.0(15) . . . . ? Co1 N21B N22B C31B -3.9(16) . . . . ? C25B N21B N22B C23B 0.0 . . . . ? Co1 N21B N22B C23B 176.1(9) . . . . ? C31B N22B C23B C24B 180.0(17) . . . . ? N21B N22B C23B C24B 0.0 . . . . ? N22B C23B C24B C25B 0.0 . . . . ? C13B C12B C25B C24B -8.0(13) . . . . ? N11B C12B C25B C24B -177.4(7) . . . . ? C13B C12B C25B N21B -177.6(6) . . . . ? N11B C12B C25B N21B 13.1(11) . . . . ? C23B C24B C25B C12B -170.3(13) . . . . ? C23B C24B C25B N21B 0.0 . . . . ? N22B N21B C25B C12B 172.1(10) . . . . ? Co1 N21B C25B C12B -5.2(10) . . . . ? N22B N21B C25B C24B 0.0 . . . . ? Co1 N21B C25B C24B -177.3(7) . . . . ? N21B N22B C31B C32B 100.9(16) . . . . ? C23B N22B C31B C32B -79(2) . . . . ? N22B C31B C32B C33B 26(2) . . . . ? N22B C31B C32B C37B -156.8(12) . . . . ? C37B C32B C33B C34B 0.0 . . . . ? C31B C32B C33B C34B 177.5(11) . . . . ? C32B C33B C34B C35B 0.0 . . . . ? C32B C33B C34B C38B -175.9(11) . . . . ? C33B C34B C35B C36B 0.0 . . . . ? C38B C34B C35B C36B 175.8(11) . . . . ? C34B C35B C36B C37B 0.0 . . . . ? C35B C36B C37B C32B 0.0 . . . . ? C33B C32B C37B C36B 0.0 . . . . ? C31B C32B C37B C36B -177.3(12) . . . . ? C33B C34B C38B N42B -91.3(11) . . . . ? C35B C34B C38B N42B 92.8(11) . . . . ? N51A Co2 N41B N42B -169.3(19) . . . . ? N41D Co2 N41B N42B 1.6(9) 2_556 . . . ? N41A Co2 N41B N42B -99.2(8) . . . . ? N51D Co2 N41B N42B 80.5(9) 2_556 . . . ? N51B Co2 N41B N42B 174.4(9) . . . . ? N51A Co2 N41B C45B 22(2) . . . . ? N41D Co2 N41B C45B -167.4(5) 2_556 . . . ? N41A Co2 N41B C45B 91.7(5) . . . . ? N51D Co2 N41B C45B -88.5(6) 2_556 . . . ? N51B Co2 N41B C45B 5.4(5) . . . . ? C45B N41B N42B C43B 0.0 . . . . ? Co2 N41B N42B C43B -169.3(9) . . . . ? C45B N41B N42B C38B 176.1(11) . . . . ? Co2 N41B N42B C38B 6.8(14) . . . . ? C34B C38B N42B C43B -20.9(18) . . . . ? C34B C38B N42B N41B 164.4(9) . . . . ? N41B N42B C43B C44B 0.0 . . . . ? C38B N42B C43B C44B -175.1(14) . . . . ? N42B C43B C44B C45B 0.0 . . . . ? C43B C44B C45B C52B 179.7(12) . . . . ? C43B C44B C45B N41B 0.0 . . . . ? N42B N41B C45B C52B -179.7(11) . . . . ? Co2 N41B C45B C52B -7.1(10) . . . . ? N42B N41B C45B C44B 0.0 . . . . ? Co2 N41B C45B C44B 172.6(6) . . . . ? N51A Co2 N51B C52B 179.2(5) . . . . ? N41D Co2 N51B C52B 57(3) 2_556 . . . ? N41A Co2 N51B C52B -101.5(5) . . . . ? N51D Co2 N51B C52B 82.5(5) 2_556 . . . ? N41B Co2 N51B C52B -3.7(5) . . . . ? N51A Co2 N51B C56B 1.7(6) . . . . ? N41D Co2 N51B C56B -120(3) 2_556 . . . ? N41A Co2 N51B C56B 81.0(6) . . . . ? N51D Co2 N51B C56B -95.0(6) 2_556 . . . ? N41B Co2 N51B C56B 178.8(6) . . . . ? C44B C45B C52B N51B -175.6(7) . . . . ? N41B C45B C52B N51B 4.0(11) . . . . ? C44B C45B C52B C53B 3.1(13) . . . . ? N41B C45B C52B C53B -177.2(6) . . . . ? C56B N51B C52B C45B 178.8(9) . . . . ? Co2 N51B C52B C45B 1.2(8) . . . . ? C56B N51B C52B C53B 0.0 . . . . ? Co2 N51B C52B C53B -177.6(6) . . . . ? C45B C52B C53B C54B -178.7(10) . . . . ? N51B C52B C53B C54B 0.0 . . . . ? C52B C53B C54B C55B 0.0 . . . . ? C53B C54B C55B C56B 0.0 . . . . ? C54B C55B C56B N51B 0.0 . . . . ? C52B N51B C56B C55B 0.0 . . . . ? Co2 N51B C56B C55B 177.4(6) . . . . ? N11B Co1 N11C C12C -98.0(4) . . . . ? N21A Co1 N11C C12C 160.6(5) . . . . ? N21B Co1 N11C C12C -65(4) . . . . ? N11A Co1 N11C C12C 83.0(5) . . . . ? N21C Co1 N11C C12C -10.4(4) . . . . ? N11B Co1 N11C C16C 97.6(5) . . . . ? N21A Co1 N11C C16C -3.8(5) . . . . ? N21B Co1 N11C C16C 131(4) . . . . ? N11A Co1 N11C C16C -81.4(5) . . . . ? N21C Co1 N11C C16C -174.8(5) . . . . ? C16C N11C C12C C25C 177.3(9) . . . . ? Co1 N11C C12C C25C 12.2(8) . . . . ? C16C N11C C12C C13C 0.0 . . . . ? Co1 N11C C12C C13C -165.1(5) . . . . ? C25C C12C C13C C14C -177.1(9) . . . . ? N11C C12C C13C C14C 0.0 . . . . ? C12C C13C C14C C15C 0.0 . . . . ? C13C C14C C15C C16C 0.0 . . . . ? C14C C15C C16C N11C 0.0 . . . . ? C12C N11C C16C C15C 0.0 . . . . ? Co1 N11C C16C C15C 163.6(6) . . . . ? N11B Co1 N21C N22C -79.9(8) . . . . ? N21A Co1 N21C N22C 143.0(14) . . . . ? N21B Co1 N21C N22C -1.5(9) . . . . ? N11A Co1 N21C N22C 99.6(8) . . . . ? N11C Co1 N21C N22C -177.2(8) . . . . ? N11B Co1 N21C C25C 104.7(5) . . . . ? N21A Co1 N21C C25C -32.4(17) . . . . ? N21B Co1 N21C C25C -176.9(5) . . . . ? N11A Co1 N21C C25C -75.8(5) . . . . ? N11C Co1 N21C C25C 7.4(5) . . . . ? C25C N21C N22C C23C 0.0 . . . . ? Co1 N21C N22C C23C -175.6(9) . . . . ? C25C N21C N22C C31C 178.6(10) . . . . ? Co1 N21C N22C C31C 3.0(12) . . . . ? N21C N22C C23C C24C 0.0 . . . . ? C31C N22C C23C C24C -178.4(12) . . . . ? N22C C23C C24C C25C 0.0 . . . . ? N11C C12C C25C C24C 173.8(7) . . . . ? C13C C12C C25C C24C -9.0(13) . . . . ? N11C C12C C25C N21C -5.7(10) . . . . ? C13C C12C C25C N21C 171.5(5) . . . . ? C23C C24C C25C C12C -179.5(12) . . . . ? C23C C24C C25C N21C 0.0 . . . . ? N22C N21C C25C C12C 179.6(10) . . . . ? Co1 N21C C25C C12C -3.6(9) . . . . ? N22C N21C C25C C24C 0.0 . . . . ? Co1 N21C C25C C24C 176.8(6) . . . . ? N21C N22C C31C C32C 96.3(11) . . . . ? C23C N22C C31C C32C -85.5(12) . . . . ? N22C C31C C32C C33C -176.7(8) . . . . ? N22C C31C C32C C37C 5.8(14) . . . . ? C37C C32C C33C C34C 0.0 . . . . ? C31C C32C C33C C34C -177.6(9) . . . . ? C32C C33C C34C C35C 0.0 . . . . ? C32C C33C C34C C38C -177.7(11) . . . . ? C33C C34C C35C C36C 0.0 . . . . ? C38C C34C C35C C36C 178.0(9) . . . . ? C34C C35C C36C C37C 0.0 . . . . ? C35C C36C C37C C32C 0.0 . . . . ? C33C C32C C37C C36C 0.0 . . . . ? C31C C32C C37C C36C 177.4(10) . . . . ? C33C C34C C38C N42C -13.8(15) . . . . ? C35C C34C C38C N42C 168.3(8) . . . . ? N21E Co3 N41C N42C -94.9(8) . . . . ? N21D Co3 N41C N42C 8.6(8) . . . . ? N11E Co3 N41C N42C -171.7(17) . . . . ? N11D Co3 N41C N42C 83.8(8) . . . . ? N51C Co3 N41C N42C 176.1(8) . . . . ? N21E Co3 N41C C45C 97.4(5) . . . . ? N21D Co3 N41C C45C -159.2(5) . . . . ? N11E Co3 N41C C45C 21(2) . . . . ? N11D Co3 N41C C45C -84.0(5) . . . . ? N51C Co3 N41C C45C 8.4(4) . . . . ? C45C N41C N42C C43C 0.0 . . . . ? Co3 N41C N42C C43C -168.1(8) . . . . ? C45C N41C N42C C38C -177.5(11) . . . . ? Co3 N41C N42C C38C 14.5(12) . . . . ? C34C C38C N42C N41C -92.9(11) . . . . ? C34C C38C N42C C43C 90.2(12) . . . . ? N41C N42C C43C C44C 0.0 . . . . ? C38C N42C C43C C44C 177.2(12) . . . . ? N42C C43C C44C C45C 0.0 . . . . ? C43C C44C C45C C52C -176.5(11) . . . . ? C43C C44C C45C N41C 0.0 . . . . ? N42C N41C C45C C52C 176.9(10) . . . . ? Co3 N41C C45C C52C -11.5(9) . . . . ? N42C N41C C45C C44C 0.0 . . . . ? Co3 N41C C45C C44C 171.7(6) . . . . ? N21E Co3 N51C C52C -106.4(4) . . . . ? N21D Co3 N51C C52C 70.3(17) . . . . ? N41C Co3 N51C C52C -5.5(4) . . . . ? N11E Co3 N51C C52C 176.6(4) . . . . ? N11D Co3 N51C C52C 81.7(4) . . . . ? N21E Co3 N51C C56C 73.3(5) . . . . ? N21D Co3 N51C C56C -109.9(16) . . . . ? N41C Co3 N51C C56C 174.3(5) . . . . ? N11E Co3 N51C C56C -3.7(5) . . . . ? N11D Co3 N51C C56C -98.6(5) . . . . ? C44C C45C C52C N51C -177.0(6) . . . . ? N41C C45C C52C N51C 6.9(10) . . . . ? C44C C45C C52C C53C 4.6(13) . . . . ? N41C C45C C52C C53C -171.5(5) . . . . ? C56C N51C C52C C45C -178.6(8) . . . . ? Co3 N51C C52C C45C 1.2(7) . . . . ? C56C N51C C52C C53C 0.0 . . . . ? Co3 N51C C52C C53C 179.7(5) . . . . ? C45C C52C C53C C54C 178.3(10) . . . . ? N51C C52C C53C C54C 0.0 . . . . ? C52C C53C C54C C55C 0.0 . . . . ? C53C C54C C55C C56C 0.0 . . . . ? C54C C55C C56C N51C 0.0 . . . . ? C52C N51C C56C C55C 0.0 . . . . ? Co3 N51C C56C C55C -179.7(6) . . . . ? N21E Co3 N11D C12D 58(2) . . . . ? N21D Co3 N11D C12D -12.1(4) . . . . ? N41C Co3 N11D C12D -113.0(4) . . . . ? N11E Co3 N11D C12D 76.5(4) . . . . ? N51C Co3 N11D C12D 170.5(4) . . . . ? N21E Co3 N11D C16D -118(2) . . . . ? N21D Co3 N11D C16D 171.5(5) . . . . ? N41C Co3 N11D C16D 70.6(5) . . . . ? N11E Co3 N11D C16D -99.9(5) . . . . ? N51C Co3 N11D C16D -5.9(5) . . . . ? C16D N11D C12D C25D -176.3(9) . . . . ? Co3 N11D C12D C25D 7.1(8) . . . . ? C16D N11D C12D C13D 0.0 . . . . ? Co3 N11D C12D C13D -176.6(5) . . . . ? C25D C12D C13D C14D 175.9(10) . . . . ? N11D C12D C13D C14D 0.0 . . . . ? C12D C13D C14D C15D 0.0 . . . . ? C13D C14D C15D C16D 0.0 . . . . ? C14D C15D C16D N11D 0.0 . . . . ? C12D N11D C16D C15D 0.0 . . . . ? Co3 N11D C16D C15D 176.2(6) . . . . ? N21E Co3 N21D N22D 1.0(8) . . . . ? N41C Co3 N21D N22D -102.4(7) . . . . ? N11E Co3 N21D N22D 77.6(7) . . . . ? N11D Co3 N21D N22D 172.6(8) . . . . ? N51C Co3 N21D N22D -175.7(14) . . . . ? N21E Co3 N21D C25D -157.0(5) . . . . ? N41C Co3 N21D C25D 99.6(5) . . . . ? N11E Co3 N21D C25D -80.3(5) . . . . ? N11D Co3 N21D C25D 14.7(5) . . . . ? N51C Co3 N21D C25D 26.3(17) . . . . ? C25D N21D N22D C23D 0.0 . . . . ? Co3 N21D N22D C23D -158.6(8) . . . . ? C25D N21D N22D C31D -177.5(12) . . . . ? Co3 N21D N22D C31D 23.8(13) . . . . ? N21D N22D C23D C24D 0.0 . . . . ? C31D N22D C23D C24D 177.2(13) . . . . ? N22D C23D C24D C25D 0.0 . . . . ? C13D C12D C25D C24D 9.1(13) . . . . ? N11D C12D C25D C24D -174.8(7) . . . . ? C13D C12D C25D N21D -169.8(5) . . . . ? N11D C12D C25D N21D 6.3(10) . . . . ? C23D C24D C25D C12D -178.9(12) . . . . ? C23D C24D C25D N21D 0.0 . . . . ? N22D N21D C25D C12D 179.1(10) . . . . ? Co3 N21D C25D C12D -16.6(9) . . . . ? N22D N21D C25D C24D 0.0 . . . . ? Co3 N21D C25D C24D 164.3(6) . . . . ? N21D N22D C31D C32D -100.7(12) . . . . ? C23D N22D C31D C32D 82.4(14) . . . . ? N22D C31D C32D C33D 172.6(8) . . . . ? N22D C31D C32D C37D -6.2(16) . . . . ? C37D C32D C33D C34D 0.0 . . . . ? C31D C32D C33D C34D -178.9(10) . . . . ? C32D C33D C34D C35D 0.0 . . . . ? C32D C33D C34D C38D 172.0(9) . . . . ? C33D C34D C35D C36D 0.0 . . . . ? C38D C34D C35D C36D -171.0(10) . . . . ? C34D C35D C36D C37D 0.0 . . . . ? C35D C36D C37D C32D 0.0 . . . . ? C33D C32D C37D C36D 0.0 . . . . ? C31D C32D C37D C36D 178.8(11) . . . . ? C33D C34D C38D N42D 163.1(9) . . . . ? C35D C34D C38D N42D -25.4(15) . . . . ? C34D C38D N42D N41D -79.0(13) . . . . ? C34D C38D N42D C43D 95.5(12) . . . . ? C45D N41D N42D C38D 175.5(12) . . . . ? Co2 N41D N42D C38D -5.5(14) 2_556 . . . ? C45D N41D N42D C43D 0.0 . . . . ? Co2 N41D N42D C43D 179.0(9) 2_556 . . . ? C38D N42D C43D C44D -175.3(13) . . . . ? N41D N42D C43D C44D 0.0 . . . . ? N42D C43D C44D C45D 0.0 . . . . ? N42D N41D C45D C52D 176.7(11) . . . . ? Co2 N41D C45D C52D -2.6(10) 2_556 . . . ? N42D N41D C45D C44D 0.0 . . . . ? Co2 N41D C45D C44D -179.3(6) 2_556 . . . ? C43D C44D C45D C52D -175.9(13) . . . . ? C43D C44D C45D N41D 0.0 . . . . ? N41D C45D C52D N51D 3.6(12) . . . . ? C44D C45D C52D N51D 179.2(8) . . . . ? N41D C45D C52D C53D -164.2(7) . . . . ? C44D C45D C52D C53D 11.3(15) . . . . ? C56D N51D C52D C45D -167.8(12) . . . . ? Co2 N51D C52D C45D -2.6(10) 2_556 . . . ? C56D N51D C52D C53D 0.0 . . . . ? Co2 N51D C52D C53D 165.2(7) 2_556 . . . ? C45D C52D C53D C54D 167.7(12) . . . . ? N51D C52D C53D C54D 0.0 . . . . ? C52D C53D C54D C55D 0.0 . . . . ? C53D C54D C55D C56D 0.0 . . . . ? C54D C55D C56D N51D 0.0 . . . . ? C52D N51D C56D C55D 0.0 . . . . ? Co2 N51D C56D C55D -162.7(8) 2_556 . . . ? N21E Co3 N11E C12E -4.6(4) . . . . ? N21D Co3 N11E C12E -106.0(4) . . . . ? N41C Co3 N11E C12E 74(2) . . . . ? N11D Co3 N11E C12E 178.2(4) . . . . ? N51C Co3 N11E C12E 86.1(4) . . . . ? N21E Co3 N11E C16E 172.1(5) . . . . ? N21D Co3 N11E C16E 70.7(5) . . . . ? N41C Co3 N11E C16E -109(2) . . . . ? N11D Co3 N11E C16E -5.1(5) . . . . ? N51C Co3 N11E C16E -97.2(5) . . . . ? C16E N11E C12E C25E -174.9(9) . . . . ? Co3 N11E C12E C25E 1.9(8) . . . . ? C16E N11E C12E C13E 0.0 . . . . ? Co3 N11E C12E C13E 176.9(5) . . . . ? C25E C12E C13E C14E 174.5(10) . . . . ? N11E C12E C13E C14E 0.0 . . . . ? C12E C13E C14E C15E 0.0 . . . . ? C13E C14E C15E C16E 0.0 . . . . ? C14E C15E C16E N11E 0.0 . . . . ? C12E N11E C16E C15E 0.0 . . . . ? Co3 N11E C16E C15E -176.5(6) . . . . ? N21D Co3 N21E N22E -101.6(8) . . . . ? N41C Co3 N21E N22E 1.0(8) . . . . ? N11E Co3 N21E N22E 171.3(8) . . . . ? N11D Co3 N21E N22E -170(2) . . . . ? N51C Co3 N21E N22E 77.7(8) . . . . ? N21D Co3 N21E C25E 93.6(5) . . . . ? N41C Co3 N21E C25E -163.8(5) . . . . ? N11E Co3 N21E C25E 6.4(5) . . . . ? N11D Co3 N21E C25E 25(2) . . . . ? N51C Co3 N21E C25E -87.1(5) . . . . ? C25E N21E N22E C31E -176.7(11) . . . . ? Co3 N21E N22E C31E 18.0(13) . . . . ? C25E N21E N22E C23E 0.0 . . . . ? Co3 N21E N22E C23E -165.4(9) . . . . ? C31E N22E C23E C24E 176.7(11) . . . . ? N21E N22E C23E C24E 0.0 . . . . ? N22E C23E C24E C25E 0.0 . . . . ? C13E C12E C25E N21E -170.8(5) . . . . ? N11E C12E C25E N21E 3.9(10) . . . . ? C13E C12E C25E C24E 12.9(13) . . . . ? N11E C12E C25E C24E -172.3(7) . . . . ? N22E N21E C25E C12E -177.2(10) . . . . ? Co3 N21E C25E C12E -7.9(8) . . . . ? N22E N21E C25E C24E 0.0 . . . . ? Co3 N21E C25E C24E 169.3(6) . . . . ? C23E C24E C25E C12E 176.5(12) . . . . ? C23E C24E C25E N21E 0.0 . . . . ? C23E N22E C31E C33E 96.8(13) . . . . ? N21E N22E C31E C33E -87.1(14) . . . . ? C33E C32E C33E C34E -2.0(9) 2_556 . . . ? C33E C32E C33E C31E 176.6(15) 2_556 . . . ? N22E C31E C33E C32E 165.5(10) . . . . ? N22E C31E C33E C34E -16.0(19) . . . . ? C32E C33E C34E C35E 4.0(17) . . . . ? C31E C33E C34E C35E -174.7(11) . . . . ? C33E C34E C35E C34E -2.1(9) . . . 2_556 ? N21H Co4 N11F C12F 67.5(18) . . . . ? N11G Co4 N11F C12F -176.1(5) . . . . ? N21F Co4 N11F C12F 1.1(4) . . . . ? N11H Co4 N11F C12F 92.0(4) . . . . ? N21G Co4 N11F C12F -96.6(5) . . . . ? N21H Co4 N11F C16F -114.1(16) . . . . ? N11G Co4 N11F C16F 2.2(5) . . . . ? N21F Co4 N11F C16F 179.4(5) . . . . ? N11H Co4 N11F C16F -89.6(5) . . . . ? N21G Co4 N11F C16F 81.7(5) . . . . ? C16F N11F C12F C13F 0.0 . . . . ? Co4 N11F C12F C13F 178.4(6) . . . . ? C16F N11F C12F C25F 179.1(8) . . . . ? Co4 N11F C12F C25F -2.6(7) . . . . ? N11F C12F C13F C14F 0.0 . . . . ? C25F C12F C13F C14F -178.9(9) . . . . ? C12F C13F C14F C15F 0.0 . . . . ? C13F C14F C15F C16F 0.0 . . . . ? C14F C15F C16F N11F 0.0 . . . . ? C12F N11F C16F C15F 0.0 . . . . ? Co4 N11F C16F C15F -178.3(6) . . . . ? N21H Co4 N21F N22F 14.9(8) . . . . ? N11G Co4 N21F N22F -161.9(19) . . . . ? N11F Co4 N21F N22F -177.8(8) . . . . ? N11H Co4 N21F N22F 93.5(8) . . . . ? N21G Co4 N21F N22F -90.5(8) . . . . ? N21H Co4 N21F C25F -166.7(5) . . . . ? N11G Co4 N21F C25F 16(2) . . . . ? N11F Co4 N21F C25F 0.6(4) . . . . ? N11H Co4 N21F C25F -88.1(5) . . . . ? N21G Co4 N21F C25F 87.9(5) . . . . ? C25F N21F N22F C23F 0.0 . . . . ? Co4 N21F N22F C23F 178.4(8) . . . . ? C25F N21F N22F C31F 174.6(10) . . . . ? Co4 N21F N22F C31F -7.0(12) . . . . ? N21F N22F C23F C24F 0.0 . . . . ? C31F N22F C23F C24F -173.6(11) . . . . ? N22F C23F C24F C25F 0.0 . . . . ? N11F C12F C25F C24F 179.0(6) . . . . ? C13F C12F C25F C24F -2.1(13) . . . . ? N11F C12F C25F N21F 3.3(9) . . . . ? C13F C12F C25F N21F -177.8(5) . . . . ? C23F C24F C25F C12F -176.2(11) . . . . ? C23F C24F C25F N21F 0.0 . . . . ? N22F N21F C25F C12F 176.6(10) . . . . ? Co4 N21F C25F C12F -2.3(8) . . . . ? N22F N21F C25F C24F 0.0 . . . . ? Co4 N21F C25F C24F -178.9(6) . . . . ? C23F N22F C31F C32F -14.3(14) . . . . ? N21F N22F C31F C32F 172.7(7) . . . . ? N22F C31F C32F C33F -86.6(10) . . . . ? N22F C31F C32F C37F 102.8(9) . . . . ? C37F C32F C33F C34F 0.0 . . . . ? C31F C32F C33F C34F -171.0(9) . . . . ? C32F C33F C34F C35F 0.0 . . . . ? C32F C33F C34F C38F 175.8(11) . . . . ? C33F C34F C35F C36F 0.0 . . . . ? C38F C34F C35F C36F -176.0(10) . . . . ? C34F C35F C36F C37F 0.0 . . . . ? C35F C36F C37F C32F 0.0 . . . . ? C33F C32F C37F C36F 0.0 . . . . ? C31F C32F C37F C36F 170.3(9) . . . . ? C33F C34F C38F N42F 21.5(17) . . . . ? C35F C34F C38F N42F -162.6(9) . . . . ? N51G Co5 N41F C45F 172.7(5) . . . . ? N51I Co5 N41F C45F 8(3) 2_556 . . . ? N51F Co5 N41F C45F -3.7(5) . . . . ? N41I Co5 N41F C45F -90.7(5) 2_556 . . . ? N41G Co5 N41F C45F 95.9(5) . . . . ? N51G Co5 N41F N42F -5.4(8) . . . . ? N51I Co5 N41F N42F -170(3) 2_556 . . . ? N51F Co5 N41F N42F 178.3(8) . . . . ? N41I Co5 N41F N42F 91.3(7) 2_556 . . . ? N41G Co5 N41F N42F -82.1(7) . . . . ? C45F N41F N42F C43F 0.0 . . . . ? Co5 N41F N42F C43F 178.1(8) . . . . ? C45F N41F N42F C38F -180.0(11) . . . . ? Co5 N41F N42F C38F -1.9(12) . . . . ? C34F C38F N42F N41F 100.4(13) . . . . ? C34F C38F N42F C43F -79.6(15) . . . . ? N41F N42F C43F C44F 0.0 . . . . ? C38F N42F C43F C44F 180.0(12) . . . . ? N42F C43F C44F C45F 0.0 . . . . ? C43F C44F C45F C52F -176.4(11) . . . . ? C43F C44F C45F N41F 0.0 . . . . ? N42F N41F C45F C52F 177.0(9) . . . . ? Co5 N41F C45F C52F -1.6(9) . . . . ? N42F N41F C45F C44F 0.0 . . . . ? Co5 N41F C45F C44F -178.6(6) . . . . ? N51G Co5 N51F C52F -47(5) . . . . ? N41F Co5 N51F C52F 8.6(5) . . . . ? N51I Co5 N51F C52F -169.7(5) 2_556 . . . ? N41I Co5 N51F C52F 112.3(5) 2_556 . . . ? N41G Co5 N51F C52F -78.9(5) . . . . ? N51G Co5 N51F C56F 127(5) . . . . ? N41F Co5 N51F C56F -176.8(5) . . . . ? N51I Co5 N51F C56F 4.9(6) 2_556 . . . ? N41I Co5 N51F C56F -73.1(5) 2_556 . . . ? N41G Co5 N51F C56F 95.7(5) . . . . ? C44F C45F C52F N51F -175.2(7) . . . . ? N41F C45F C52F N51F 8.7(10) . . . . ? C44F C45F C52F C53F -2.5(13) . . . . ? N41F C45F C52F C53F -178.6(5) . . . . ? C56F N51F C52F C45F 173.2(8) . . . . ? Co5 N51F C52F C45F -12.1(8) . . . . ? C56F N51F C52F C53F 0.0 . . . . ? Co5 N51F C52F C53F 174.7(5) . . . . ? C45F C52F C53F C54F -172.2(10) . . . . ? N51F C52F C53F C54F 0.0 . . . . ? C52F C53F C54F C55F 0.0 . . . . ? C53F C54F C55F C56F 0.0 . . . . ? C54F C55F C56F N51F 0.0 . . . . ? C52F N51F C56F C55F 0.0 . . . . ? Co5 N51F C56F C55F -174.5(6) . . . . ? N21H Co4 N11G C12G -112.1(5) . . . . ? N21F Co4 N11G C12G 65(2) . . . . ? N11F Co4 N11G C12G 80.2(4) . . . . ? N11H Co4 N11G C12G 169.2(5) . . . . ? N21G Co4 N11G C12G -8.3(4) . . . . ? N21H Co4 N11G C16G 72.3(6) . . . . ? N21F Co4 N11G C16G -111(2) . . . . ? N11F Co4 N11G C16G -95.4(6) . . . . ? N11H Co4 N11G C16G -6.4(6) . . . . ? N21G Co4 N11G C16G 176.2(6) . . . . ? C16G N11G C12G C13G 0.0 . . . . ? Co4 N11G C12G C13G -176.0(6) . . . . ? C16G N11G C12G C25G 179.1(9) . . . . ? Co4 N11G C12G C25G 3.1(8) . . . . ? N11G C12G C13G C14G 0.0 . . . . ? C25G C12G C13G C14G -179.1(9) . . . . ? C12G C13G C14G C15G 0.0 . . . . ? C13G C14G C15G C16G 0.0 . . . . ? C14G C15G C16G N11G 0.0 . . . . ? C12G N11G C16G C15G 0.0 . . . . ? Co4 N11G C16G C15G 175.2(7) . . . . ? N21H Co4 N21G N22G -84.6(9) . . . . ? N11G Co4 N21G N22G -175.1(9) . . . . ? N21F Co4 N21G N22G 14.7(9) . . . . ? N11F Co4 N21G N22G 91.6(9) . . . . ? N11H Co4 N21G N22G 168(2) . . . . ? N21H Co4 N21G C25G 103.0(5) . . . . ? N11G Co4 N21G C25G 12.5(5) . . . . ? N21F Co4 N21G C25G -157.8(5) . . . . ? N11F Co4 N21G C25G -80.9(5) . . . . ? N11H Co4 N21G C25G -4(3) . . . . ? C25G N21G N22G C31G 175.3(11) . . . . ? Co4 N21G N22G C31G 2.7(13) . . . . ? C25G N21G N22G C23G 0.0 . . . . ? Co4 N21G N22G C23G -172.6(9) . . . . ? C31G N22G C23G C24G -174.6(12) . . . . ? N21G N22G C23G C24G 0.0 . . . . ? N22G C23G C24G C25G 0.0 . . . . ? N22G N21G C25G C24G 0.0 . . . . ? Co4 N21G C25G C24G 174.9(6) . . . . ? N22G N21G C25G C12G 170.7(10) . . . . ? Co4 N21G C25G C12G -14.4(8) . . . . ? C23G C24G C25G N21G 0.0 . . . . ? C23G C24G C25G C12G -167.6(13) . . . . ? N11G C12G C25G N21G 7.9(10) . . . . ? C13G C12G C25G N21G -173.0(5) . . . . ? N11G C12G C25G C24G 175.0(7) . . . . ? C13G C12G C25G C24G -5.9(14) . . . . ? N21G N22G C31G C32G -94.7(11) . . . . ? C23G N22G C31G C32G 79.4(13) . . . . ? N22G C31G C32G C33G -169.1(8) . . . . ? N22G C31G C32G C37G 10.6(14) . . . . ? C37G C32G C33G C34G 0.0 . . . . ? C31G C32G C33G C34G 179.7(10) . . . . ? C32G C33G C34G C35G 0.0 . . . . ? C32G C33G C34G C38G -173.4(10) . . . . ? C33G C34G C35G C36G 0.0 . . . . ? C38G C34G C35G C36G 173.7(10) . . . . ? C34G C35G C36G C37G 0.0 . . . . ? C35G C36G C37G C32G 0.0 . . . . ? C33G C32G C37G C36G 0.0 . . . . ? C31G C32G C37G C36G -179.7(10) . . . . ? C33G C34G C38G N42G -69.9(12) . . . . ? C35G C34G C38G N42G 116.5(9) . . . . ? N51G Co5 N41G C45G 7.2(5) . . . . ? N41F Co5 N41G C45G 110.9(5) . . . . ? N51I Co5 N41G C45G -77.7(5) 2_556 . . . ? N51F Co5 N41G C45G -175.1(5) . . . . ? N41I Co5 N41G C45G -43.5(17) 2_556 . . . ? N51G Co5 N41G N42G 174.2(9) . . . . ? N41F Co5 N41G N42G -82.1(8) . . . . ? N51I Co5 N41G N42G 89.3(8) 2_556 . . . ? N51F Co5 N41G N42G -8.1(9) . . . . ? N41I Co5 N41G N42G 123.5(15) 2_556 . . . ? C45G N41G N42G C43G 0.0 . . . . ? Co5 N41G N42G C43G -167.2(9) . . . . ? C45G N41G N42G C38G 176.7(10) . . . . ? Co5 N41G N42G C38G 9.5(13) . . . . ? C34G C38G N42G N41G 121.8(10) . . . . ? C34G C38G N42G C43G -62.5(15) . . . . ? N41G N42G C43G C44G 0.0 . . . . ? C38G N42G C43G C44G -176.0(13) . . . . ? N42G C43G C44G C45G 0.0 . . . . ? N42G N41G C45G C52G -179.7(10) . . . . ? Co5 N41G C45G C52G -8.3(9) . . . . ? N42G N41G C45G C44G 0.0 . . . . ? Co5 N41G C45G C44G 171.4(6) . . . . ? C43G C44G C45G C52G 179.6(11) . . . . ? C43G C44G C45G N41G 0.0 . . . . ? N41F Co5 N51G C52G -93.1(5) . . . . ? N51I Co5 N51G C52G 84.7(5) 2_556 . . . ? N51F Co5 N51G C52G -38(5) . . . . ? N41I Co5 N51G C52G 162.3(5) 2_556 . . . ? N41G Co5 N51G C52G -6.1(5) . . . . ? N41F Co5 N51G C56G 93.1(5) . . . . ? N51I Co5 N51G C56G -89.1(5) 2_556 . . . ? N51F Co5 N51G C56G 148(5) . . . . ? N41I Co5 N51G C56G -11.5(5) 2_556 . . . ? N41G Co5 N51G C56G -179.9(5) . . . . ? N41G C45G C52G N51G 3.4(10) . . . . ? C44G C45G C52G N51G -176.2(7) . . . . ? N41G C45G C52G C53G -179.0(5) . . . . ? C44G C45G C52G C53G 1.4(13) . . . . ? C56G N51G C52G C45G 177.7(9) . . . . ? Co5 N51G C52G C45G 3.6(8) . . . . ? C56G N51G C52G C53G 0.0 . . . . ? Co5 N51G C52G C53G -174.1(5) . . . . ? C45G C52G C53G C54G -177.5(9) . . . . ? N51G C52G C53G C54G 0.0 . . . . ? C52G C53G C54G C55G 0.0 . . . . ? C53G C54G C55G C56G 0.0 . . . . ? C54G C55G C56G N51G 0.0 . . . . ? C52G N51G C56G C55G 0.0 . . . . ? Co5 N51G C56G C55G 173.6(6) . . . . ? N21H Co4 N11H C12H 2.6(5) . . . . ? N11G Co4 N11H C12H 95.3(5) . . . . ? N21F Co4 N11H C12H -94.5(5) . . . . ? N11F Co4 N11H C12H -171.6(5) . . . . ? N21G Co4 N11H C12H 112(2) . . . . ? N21H Co4 N11H C16H 179.6(6) . . . . ? N11G Co4 N11H C16H -87.7(5) . . . . ? N21F Co4 N11H C16H 82.5(5) . . . . ? N11F Co4 N11H C16H 5.4(6) . . . . ? N21G Co4 N11H C16H -71(3) . . . . ? C16H N11H C12H C13H 0.0 . . . . ? Co4 N11H C12H C13H 177.1(6) . . . . ? C16H N11H C12H C25H 177.9(9) . . . . ? Co4 N11H C12H C25H -4.9(8) . . . . ? N11H C12H C13H C14H 0.0 . . . . ? C25H C12H C13H C14H -177.7(10) . . . . ? C12H C13H C14H C15H 0.0 . . . . ? C13H C14H C15H C16H 0.0 . . . . ? C14H C15H C16H N11H 0.0 . . . . ? C12H N11H C16H C15H 0.0 . . . . ? Co4 N11H C16H C15H -176.8(6) . . . . ? N11G Co4 N21H C25H -91.1(6) . . . . ? N21F Co4 N21H C25H 89.4(5) . . . . ? N11F Co4 N21H C25H 25.2(19) . . . . ? N11H Co4 N21H C25H 0.2(5) . . . . ? N21G Co4 N21H C25H -171.1(5) . . . . ? N11G Co4 N21H N22H 96.0(8) . . . . ? N21F Co4 N21H N22H -83.5(8) . . . . ? N11F Co4 N21H N22H -147.7(15) . . . . ? N11H Co4 N21H N22H -172.7(9) . . . . ? N21G Co4 N21H N22H 16.0(9) . . . . ? C25H N21H N22H C23H 0.0 . . . . ? Co4 N21H N22H C23H 173.1(9) . . . . ? C25H N21H N22H C31H 172.9(11) . . . . ? Co4 N21H N22H C31H -14.0(13) . . . . ? N21H N22H C23H C24H 0.0 . . . . ? C31H N22H C23H C24H -171.5(13) . . . . ? N22H C23H C24H C25H 0.0 . . . . ? C23H C24H C25H N21H 0.0 . . . . ? C23H C24H C25H C12H -170.1(13) . . . . ? N22H N21H C25H C24H 0.0 . . . . ? Co4 N21H C25H C24H -175.0(7) . . . . ? N22H N21H C25H C12H 172.1(10) . . . . ? Co4 N21H C25H C12H -2.9(9) . . . . ? C13H C12H C25H C24H -7.5(14) . . . . ? N11H C12H C25H C24H 174.7(7) . . . . ? C13H C12H C25H N21H -177.0(6) . . . . ? N11H C12H C25H N21H 5.2(10) . . . . ? C23H N22H C31H C32H 94.7(13) . . . . ? N21H N22H C31H C32H -76.1(12) . . . . ? N22H C31H C32H C33H 167.6(8) . . . . ? N22H C31H C32H C37H -10.5(15) . . . . ? C37H C32H C33H C34H 0.0 . . . . ? C31H C32H C33H C34H -178.3(10) . . . . ? C32H C33H C34H C35H 0.0 . . . . ? C32H C33H C34H C38H 175.2(9) . . . . ? C33H C34H C35H C36H 0.0 . . . . ? C38H C34H C35H C36H -174.8(10) . . . . ? C34H C35H C36H C37H 0.0 . . . . ? C35H C36H C37H C32H 0.0 . . . . ? C33H C32H C37H C36H 0.0 . . . . ? C31H C32H C37H C36H 178.1(11) . . . . ? C33H C34H C38H N42H 160.0(8) . . . . ? C35H C34H C38H N42H -25.0(14) . . . . ? N11J Co6 N41H N42H 83.6(8) . . . . ? N21J Co6 N41H N42H 7.6(8) . . . . ? N21I Co6 N41H N42H -93.5(8) . . . . ? N11I Co6 N41H N42H -162(2) . . . . ? N51H Co6 N41H N42H 178.1(8) . . . . ? N11J Co6 N41H C45H -87.3(5) . . . . ? N21J Co6 N41H C45H -163.3(5) . . . . ? N21I Co6 N41H C45H 95.6(5) . . . . ? N11I Co6 N41H C45H 27(3) . . . . ? N51H Co6 N41H C45H 7.3(5) . . . . ? C34H C38H N42H C43H 93.3(12) . . . . ? C34H C38H N42H N41H -80.5(13) . . . . ? C45H N41H N42H C38H 174.7(12) . . . . ? Co6 N41H N42H C38H 3.6(13) . . . . ? C45H N41H N42H C43H 0.0 . . . . ? Co6 N41H N42H C43H -171.1(8) . . . . ? C38H N42H C43H C44H -174.7(12) . . . . ? N41H N42H C43H C44H 0.0 . . . . ? N42H C43H C44H C45H 0.0 . . . . ? C43H C44H C45H N41H 0.0 . . . . ? C43H C44H C45H C52H -178.7(11) . . . . ? N42H N41H C45H C44H 0.0 . . . . ? Co6 N41H C45H C44H 173.7(6) . . . . ? N42H N41H C45H C52H 178.9(10) . . . . ? Co6 N41H C45H C52H -7.4(9) . . . . ? N11J Co6 N51H C52H 81.9(5) . . . . ? N21J Co6 N51H C52H 91(2) . . . . ? N21I Co6 N51H C52H -107.9(5) . . . . ? N11I Co6 N51H C52H 175.9(5) . . . . ? N41H Co6 N51H C52H -6.8(5) . . . . ? N11J Co6 N51H C56H -95.1(5) . . . . ? N21J Co6 N51H C56H -86(3) . . . . ? N21I Co6 N51H C56H 75.1(5) . . . . ? N11I Co6 N51H C56H -1.1(5) . . . . ? N41H Co6 N51H C56H 176.2(5) . . . . ? C56H N51H C52H C53H 0.0 . . . . ? Co6 N51H C52H C53H -177.1(6) . . . . ? C56H N51H C52H C45H -177.9(8) . . . . ? Co6 N51H C52H C45H 5.0(7) . . . . ? C44H C45H C52H N51H -179.8(6) . . . . ? N41H C45H C52H N51H 1.7(10) . . . . ? C44H C45H C52H C53H 2.5(13) . . . . ? N41H C45H C52H C53H -176.1(6) . . . . ? N51H C52H C53H C54H 0.0 . . . . ? C45H C52H C53H C54H 177.6(9) . . . . ? C52H C53H C54H C55H 0.0 . . . . ? C53H C54H C55H C56H 0.0 . . . . ? C54H C55H C56H N51H 0.0 . . . . ? C52H N51H C56H C55H 0.0 . . . . ? Co6 N51H C56H C55H 176.9(6) . . . . ? N11J Co6 N11I C12I 179.5(4) . . . . ? N21J Co6 N11I C12I -104.4(4) . . . . ? N21I Co6 N11I C12I -4.7(4) . . . . ? N41H Co6 N11I C12I 65(3) . . . . ? N51H Co6 N11I C12I 84.9(4) . . . . ? N11J Co6 N11I C16I -0.7(6) . . . . ? N21J Co6 N11I C16I 75.3(5) . . . . ? N21I Co6 N11I C16I 175.0(6) . . . . ? N41H Co6 N11I C16I -115(3) . . . . ? N51H Co6 N11I C16I -95.4(5) . . . . ? C16I N11I C12I C25I -179.3(9) . . . . ? Co6 N11I C12I C25I 0.5(8) . . . . ? C16I N11I C12I C13I 0.0 . . . . ? Co6 N11I C12I C13I 179.8(5) . . . . ? C25I C12I C13I C14I 179.2(9) . . . . ? N11I C12I C13I C14I 0.0 . . . . ? C12I C13I C14I C15I 0.0 . . . . ? C13I C14I C15I C16I 0.0 . . . . ? C14I C15I C16I N11I 0.0 . . . . ? C12I N11I C16I C15I 0.0 . . . . ? Co6 N11I C16I C15I -179.8(6) . . . . ? N11J Co6 N21I N22I -153.6(16) . . . . ? N21J Co6 N21I N22I -94.2(8) . . . . ? N11I Co6 N21I N22I -176.5(8) . . . . ? N41H Co6 N21I N22I 11.1(8) . . . . ? N51H Co6 N21I N22I 88.8(8) . . . . ? N11J Co6 N21I C25I 31(2) . . . . ? N21J Co6 N21I C25I 90.6(5) . . . . ? N11I Co6 N21I C25I 8.2(5) . . . . ? N41H Co6 N21I C25I -164.2(5) . . . . ? N51H Co6 N21I C25I -86.5(5) . . . . ? C25I N21I N22I C31I 168.6(11) . . . . ? Co6 N21I N22I C31I -6.9(12) . . . . ? C25I N21I N22I C23I 0.0 . . . . ? Co6 N21I N22I C23I -175.5(8) . . . . ? C31I N22I C23I C24I -167.0(12) . . . . ? N21I N22I C23I C24I 0.0 . . . . ? N22I C23I C24I C25I 0.0 . . . . ? C13I C12I C25I C24I -2.7(14) . . . . ? N11I C12I C25I C24I 176.6(7) . . . . ? C13I C12I C25I N21I -172.6(5) . . . . ? N11I C12I C25I N21I 6.7(10) . . . . ? C23I C24I C25I C12I -170.4(12) . . . . ? C23I C24I C25I N21I 0.0 . . . . ? N22I N21I C25I C12I 172.7(9) . . . . ? Co6 N21I C25I C12I -10.7(8) . . . . ? N22I N21I C25I C24I 0.0 . . . . ? Co6 N21I C25I C24I 176.6(6) . . . . ? N21I N22I C31I C32I -89.3(12) . . . . ? C23I N22I C31I C32I 76.4(14) . . . . ? N22I C31I C32I C33I -6.5(16) . . . . ? N22I C31I C32I C37I 166.7(9) . . . . ? C37I C32I C33I C34I 0.0 . . . . ? C31I C32I C33I C34I 172.8(11) . . . . ? C32I C33I C34I C35I 0.0 . . . . ? C32I C33I C34I C38I -174.9(10) . . . . ? C33I C34I C35I C36I 0.0 . . . . ? C38I C34I C35I C36I 174.3(11) . . . . ? C34I C35I C36I C37I 0.0 . . . . ? C35I C36I C37I C32I 0.0 . . . . ? C33I C32I C37I C36I 0.0 . . . . ? C31I C32I C37I C36I -173.6(9) . . . . ? C35I C34I C38I N42I 14.4(16) . . . . ? C33I C34I C38I N42I -171.1(9) . . . . ? C45I N41I N42I C43I 0.0 . . . . ? Co5 N41I N42I C43I -173.9(9) 2_556 . . . ? C45I N41I N42I C38I -169.1(11) . . . . ? Co5 N41I N42I C38I 17.0(14) 2_556 . . . ? C34I C38I N42I N41I 73.4(14) . . . . ? C34I C38I N42I C43I -93.0(13) . . . . ? N41I N42I C43I C44I 0.0 . . . . ? C38I N42I C43I C44I 167.7(13) . . . . ? N42I C43I C44I C45I 0.0 . . . . ? C43I C44I C45I C52I -178.1(13) . . . . ? C43I C44I C45I N41I 0.0 . . . . ? N42I N41I C45I C52I 178.4(11) . . . . ? Co5 N41I C45I C52I -5.7(10) 2_556 . . . ? N42I N41I C45I C44I 0.0 . . . . ? Co5 N41I C45I C44I 175.9(7) 2_556 . . . ? C44I C45I C52I C53I 1.3(14) . . . . ? N41I C45I C52I C53I -176.7(6) . . . . ? C44I C45I C52I N51I -179.6(7) . . . . ? N41I C45I C52I N51I 2.4(12) . . . . ? C56I N51I C52I C45I -179.1(10) . . . . ? Co5 N51I C52I C45I 2.2(9) 2_556 . . . ? C56I N51I C52I C53I 0.0 . . . . ? Co5 N51I C52I C53I -178.7(6) 2_556 . . . ? C45I C52I C53I C54I 179.1(10) . . . . ? N51I C52I C53I C54I 0.0 . . . . ? C52I C53I C54I C55I 0.0 . . . . ? C53I C54I C55I C56I 0.0 . . . . ? C54I C55I C56I N51I 0.0 . . . . ? C52I N51I C56I C55I 0.0 . . . . ? Co5 N51I C56I C55I 178.5(7) 2_556 . . . ? N21J Co6 N11J C12J -7.7(4) . . . . ? N21I Co6 N11J C12J 54(2) . . . . ? N11I Co6 N11J C12J 75.8(4) . . . . ? N41H Co6 N11J C12J -111.4(5) . . . . ? N51H Co6 N11J C12J 170.9(5) . . . . ? N21J Co6 N11J C16J 172.4(5) . . . . ? N21I Co6 N11J C16J -126.3(18) . . . . ? N11I Co6 N11J C16J -104.1(5) . . . . ? N41H Co6 N11J C16J 68.7(5) . . . . ? N51H Co6 N11J C16J -9.0(6) . . . . ? C16J N11J C12J C25J -176.1(9) . . . . ? Co6 N11J C12J C25J 4.0(8) . . . . ? C16J N11J C12J C13J 0.0 . . . . ? Co6 N11J C12J C13J -179.9(5) . . . . ? C25J C12J C13J C14J 176.0(9) . . . . ? N11J C12J C13J C14J 0.0 . . . . ? C12J C13J C14J C15J 0.0 . . . . ? C13J C14J C15J C16J 0.0 . . . . ? C14J C15J C16J N11J 0.0 . . . . ? C12J N11J C16J C15J 0.0 . . . . ? Co6 N11J C16J C15J 179.8(6) . . . . ? N11J Co6 N21J N22J 176.3(8) . . . . ? N21I Co6 N21J N22J 6.0(8) . . . . ? N11I Co6 N21J N22J 81.2(7) . . . . ? N41H Co6 N21J N22J -97.4(7) . . . . ? N51H Co6 N21J N22J 167(2) . . . . ? N11J Co6 N21J C25J 10.2(5) . . . . ? N21I Co6 N21J C25J -160.1(5) . . . . ? N11I Co6 N21J C25J -84.9(5) . . . . ? N41H Co6 N21J C25J 96.6(5) . . . . ? N51H Co6 N21J C25J 1(3) . . . . ? C25J N21J N22J C23J 0.0 . . . . ? Co6 N21J N22J C23J -166.6(8) . . . . ? C25J N21J N22J C31J -173.1(11) . . . . ? Co6 N21J N22J C31J 20.4(13) . . . . ? N21J N22J C23J C24J 0.0 . . . . ? C31J N22J C23J C24J 173.6(11) . . . . ? N22J C23J C24J C25J 0.0 . . . . ? N11J C12J C25J C24J -177.4(7) . . . . ? C13J C12J C25J C24J 6.5(13) . . . . ? N11J C12J C25J N21J 5.1(10) . . . . ? C13J C12J C25J N21J -170.9(5) . . . . ? C23J C24J C25J C12J -177.6(12) . . . . ? C23J C24J C25J N21J 0.0 . . . . ? N22J N21J C25J C12J 178.2(9) . . . . ? Co6 N21J C25J C12J -11.7(8) . . . . ? N22J N21J C25J C24J 0.0 . . . . ? Co6 N21J C25J C24J 170.2(6) . . . . ? N21J N22J C31J C32J -92.1(13) . . . . ? C23J N22J C31J C32J 95.7(12) . . . . ? N22J C31J C32J C34J -18(2) . . . . ? N22J C31J C32J C33J 168.4(9) . . . . ? C34J C32J C33J C32J 0.8(9) . . . 2_556 ? C31J C32J C33J C32J 175.2(14) . . . 2_556 ? C33J C32J C34J C35J -1.7(19) . . . . ? C31J C32J C34J C35J -175.1(12) . . . . ? C32J C34J C35J C34J 0.9(10) . . . 2_556 ? O103 Cl10 O102 O105 -70.9(18) . . . . ? O104 Cl10 O102 O105 60(2) . . . . ? O101 Cl10 O102 O105 -179.3(14) . . . . ? O103 Cl10 O105 O102 124.0(16) . . . . ? O104 Cl10 O105 O102 -135.4(19) . . . . ? O101 Cl10 O105 O102 3(6) . . . . ? O113 Cl11 O111 O115 -95.4(16) . . . . ? O112 Cl11 O111 O115 150.6(13) . . . . ? O114 Cl11 O111 O115 39(2) . . . . ? O113 Cl11 O115 O111 115.6(14) . . . . ? O112 Cl11 O115 O111 -55(2) . . . . ? O114 Cl11 O115 O111 -156.9(13) . . . . ? _diffrn_measured_fraction_theta_max 0.976 _diffrn_reflns_theta_full 27.61 _diffrn_measured_fraction_theta_full 0.976 _refine_diff_density_max 1.868 _refine_diff_density_min -0.868 _refine_diff_density_rms 0.160 #===END