#------------------------------------------------------------------------------ #$Date: 2016-04-05 09:40:30 +0300 (Tue, 05 Apr 2016) $ #$Revision: 181507 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/48/7224812.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7224812 loop_ _publ_author_name 'Ghorai, Pravat' 'Chakraborty, Anindita' 'Panja, Anangamohan' 'Mondal, Tapan K.' 'Saha, Amrita' _publ_section_title ; Mono- and di-nuclear nickel(II) complexes derived from NNO donor ligands: Syntheses, crystal structures and magnetic studies of dinuclear analogues ; _journal_name_full 'RSC Adv.' _journal_paper_doi 10.1039/C6RA02982E _journal_year 2016 _chemical_formula_sum 'C34 H26 N4 Ni O4' _chemical_formula_weight 613.30 _chemical_name_systematic ; ? ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _audit_update_record ; 2016-01-26 deposited with the CCDC. 2016-04-01 downloaded from the CCDC. ; _cell_angle_alpha 90.00 _cell_angle_beta 98.706(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.5834(7) _cell_length_b 10.2983(6) _cell_length_c 21.5470(12) _cell_measurement_reflns_used 560 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 27.24 _cell_measurement_theta_min 1.77 _cell_volume 2760.1(3) _computing_cell_refinement 'Bruker Smart' _computing_data_collection 'Bruker Smart' _computing_data_reduction 'Bruker Saint' _computing_molecular_graphics 'Platon (Spek, 2008)and Mercury (CCDC)' _computing_publication_material 'SHELXL-2013 (Sheldrick,2013)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick,2013)' _computing_structure_solution 'SHELXS-2013 (Sheldrick,2013)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.986 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device_type CCD _diffrn_measurement_method 'omega and phi scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0903 _diffrn_reflns_av_sigmaI/netI 0.0711 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 41174 _diffrn_reflns_theta_full 27.24 _diffrn_reflns_theta_max 27.24 _diffrn_reflns_theta_min 1.77 _exptl_absorpt_coefficient_mu 0.752 _exptl_absorpt_correction_T_max 0.893 _exptl_absorpt_correction_T_min 0.692 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details Sadabs _exptl_crystal_colour Brown _exptl_crystal_density_diffrn 1.476 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 1272 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _refine_diff_density_max 1.093 _refine_diff_density_min -0.407 _refine_diff_density_rms 0.084 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 388 _refine_ls_number_reflns 6084 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.022 _refine_ls_R_factor_all 0.1101 _refine_ls_R_factor_gt 0.0572 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+0.6979P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1316 _refine_ls_wR_factor_ref 0.1598 _reflns_number_gt 3699 _reflns_number_total 6084 _reflns_threshold_expression >2sigma(I) _cod_data_source_file c6ra02982e2.cif _cod_data_source_block ms18r _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. '_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical' according to /usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas ; _cod_original_sg_symbol_H-M P21/n _cod_database_code 7224812 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 Ni1 Ni 0.69210(3) 0.42398(4) 0.90417(2) 0.03524(17) Uani 1 1 d . O2 O 0.5836(2) 0.1147(2) 1.03393(12) 0.0501(7) Uani 1 1 d . O4 O 0.4664(3) 0.4246(3) 0.71454(13) 0.0726(10) Uani 1 1 d . O3 O 0.57389(19) 0.4255(2) 0.82860(11) 0.0414(6) Uani 1 1 d . O1 O 0.63918(19) 0.2598(2) 0.94444(11) 0.0431(6) Uani 1 1 d . N1 N 0.7704(2) 0.5627(3) 0.85579(13) 0.0409(7) Uani 1 1 d . N3 N 0.7983(2) 0.4498(3) 0.98843(13) 0.0382(7) Uani 1 1 d . N4 N 0.6059(2) 0.5520(3) 0.94880(13) 0.0344(7) Uani 1 1 d . C16 C 0.6952(3) 0.1575(3) 0.95826(17) 0.0407(9) Uani 1 1 d . C11 C 0.7847(3) 0.1177(4) 0.92935(18) 0.0448(9) Uani 1 1 d . C10 C 0.8246(3) 0.1919(4) 0.88200(18) 0.0474(10) Uani 1 1 d . H10 H 0.8797 0.1531 0.8626 0.057 Uiso 1 1 calc R N2 N 0.7934(2) 0.3069(3) 0.86275(13) 0.0402(7) Uani 1 1 d . C8 C 0.8448(3) 0.3700(4) 0.81712(17) 0.0427(9) Uani 1 1 d . C7 C 0.9052(3) 0.3116(4) 0.77710(18) 0.0549(11) Uani 1 1 d . H7 H 0.9161 0.2203 0.7789 0.066 Uiso 1 1 calc R C6 C 0.9509(4) 0.3867(5) 0.7333(2) 0.0660(13) Uani 1 1 d . H6 H 0.9931 0.3451 0.7061 0.079 Uiso 1 1 calc R C5 C 0.9363(3) 0.5156(5) 0.72911(19) 0.0617(12) Uani 1 1 d . H5 H 0.9664 0.5633 0.6983 0.074 Uiso 1 1 calc R C4 C 0.8763(3) 0.5815(4) 0.77023(18) 0.0514(10) Uani 1 1 d . C3 C 0.8634(3) 0.7150(5) 0.7715(2) 0.0604(12) Uani 1 1 d . H3 H 0.8927 0.7682 0.7423 0.073 Uiso 1 1 calc R C2 C 0.8087(3) 0.7702(4) 0.8148(2) 0.0565(11) Uani 1 1 d . H2 H 0.8024 0.8619 0.8174 0.068 Uiso 1 1 calc R C1 C 0.7615(3) 0.6887(4) 0.85585(19) 0.0504(10) Uani 1 1 d . H1 H 0.7215 0.7278 0.8849 0.060 Uiso 1 1 calc R C9 C 0.8292(3) 0.5058(4) 0.81444(16) 0.0413(9) Uani 1 1 d . C12 C 0.8402(4) 0.0009(4) 0.9482(2) 0.0642(12) Uani 1 1 d . H12 H 0.8987 -0.0245 0.9278 0.077 Uiso 1 1 calc R C13 C 0.8130(4) -0.0748(4) 0.9938(2) 0.0666(13) Uani 1 1 d . H13 H 0.8519 -0.1523 1.0057 0.080 Uiso 1 1 calc R C14 C 0.7266(4) -0.0382(4) 1.0237(2) 0.0549(11) Uani 1 1 d . H14 H 0.7070 -0.0914 1.0561 0.066 Uiso 1 1 calc R C15 C 0.6695(3) 0.0730(3) 1.00713(17) 0.0431(9) Uani 1 1 d . C17 C 0.5531(4) 0.0376(4) 1.08305(19) 0.0594(12) Uani 1 1 d . H17A H 0.4912 0.0774 1.0983 0.089 Uiso 1 1 calc R H17B H 0.6134 0.0318 1.1176 0.089 Uiso 1 1 calc R H17C H 0.5337 -0.0498 1.0671 0.089 Uiso 1 1 calc R C18 C 0.8928(3) 0.3950(4) 1.00705(19) 0.0493(10) Uani 1 1 d . H18 H 0.9231 0.3425 0.9779 0.059 Uiso 1 1 calc R C19 C 0.9502(3) 0.4100(4) 1.06697(19) 0.0556(11) Uani 1 1 d . H19 H 1.0173 0.3676 1.0784 0.067 Uiso 1 1 calc R C20 C 0.9092(3) 0.4859(4) 1.1088(2) 0.0546(11) Uani 1 1 d . H20 H 0.9478 0.4967 1.1499 0.065 Uiso 1 1 calc R C21 C 0.8099(3) 0.5490(4) 1.09184(17) 0.0426(9) Uani 1 1 d . C26 C 0.7560(3) 0.5271(3) 1.03055(17) 0.0371(8) Uani 1 1 d . C25 C 0.6523(3) 0.5831(3) 1.01087(16) 0.0347(8) Uani 1 1 d . C27 C 0.5167(3) 0.6069(3) 0.92489(17) 0.0396(9) Uani 1 1 d . H27 H 0.4854 0.6643 0.9516 0.047 Uiso 1 1 calc R C28 C 0.4597(3) 0.5907(3) 0.86238(17) 0.0379(8) Uani 1 1 d . C29 C 0.3640(3) 0.6641(4) 0.84709(18) 0.0465(10) Uani 1 1 d . H29 H 0.3405 0.7179 0.8782 0.056 Uiso 1 1 calc R C30 C 0.3057(3) 0.6590(4) 0.7891(2) 0.0569(11) Uani 1 1 d . H30 H 0.2422 0.7096 0.7797 0.068 Uiso 1 1 calc R C31 C 0.3384(3) 0.5798(4) 0.74324(19) 0.0535(11) Uani 1 1 d . H31 H 0.2978 0.5772 0.7023 0.064 Uiso 1 1 calc R C32 C 0.4293(3) 0.5055(4) 0.75708(18) 0.0478(10) Uani 1 1 d . C34 C 0.4097(4) 0.4186(5) 0.6534(2) 0.0778(15) Uani 1 1 d . H34A H 0.4450 0.3567 0.6286 0.117 Uiso 1 1 calc R H34B H 0.4087 0.5047 0.6340 0.117 Uiso 1 1 calc R H34C H 0.3358 0.3901 0.6549 0.117 Uiso 1 1 calc R C33 C 0.4934(3) 0.5038(3) 0.81806(16) 0.0381(8) Uani 1 1 d . C24 C 0.6087(3) 0.6592(3) 1.05278(17) 0.0416(9) Uani 1 1 d . H24 H 0.5401 0.6976 1.0405 0.050 Uiso 1 1 calc R C23 C 0.6632(3) 0.6809(4) 1.11297(18) 0.0485(10) Uani 1 1 d . H23 H 0.6306 0.7333 1.1411 0.058 Uiso 1 1 calc R C22 C 0.7619(3) 0.6292(4) 1.13279(18) 0.0496(10) Uani 1 1 d . H22 H 0.7982 0.6469 1.1739 0.060 Uiso 1 1 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ni1 0.0345(3) 0.0397(3) 0.0336(3) 0.0016(2) 0.0120(2) 0.0041(2) O2 0.0641(18) 0.0448(15) 0.0464(16) 0.0047(12) 0.0248(14) 0.0017(13) O4 0.074(2) 0.098(3) 0.0415(17) -0.0157(16) -0.0058(16) 0.0371(19) O3 0.0391(14) 0.0460(15) 0.0391(14) -0.0046(12) 0.0060(11) 0.0071(12) O1 0.0403(14) 0.0416(15) 0.0506(15) 0.0072(12) 0.0176(12) 0.0064(12) N1 0.0369(16) 0.051(2) 0.0347(17) 0.0073(14) 0.0056(14) -0.0004(14) N3 0.0342(16) 0.0444(18) 0.0377(17) 0.0053(13) 0.0111(14) 0.0010(13) N4 0.0308(15) 0.0381(17) 0.0348(16) 0.0042(13) 0.0063(13) -0.0006(13) C16 0.041(2) 0.038(2) 0.044(2) -0.0018(17) 0.0089(18) 0.0001(17) C11 0.048(2) 0.039(2) 0.050(2) 0.0034(18) 0.0157(19) 0.0097(17) C10 0.051(2) 0.045(2) 0.053(2) -0.0023(19) 0.026(2) 0.0107(18) N2 0.0355(16) 0.0491(19) 0.0397(17) -0.0006(14) 0.0177(14) 0.0015(14) C8 0.036(2) 0.060(3) 0.033(2) 0.0021(18) 0.0083(17) 0.0008(18) C7 0.051(2) 0.072(3) 0.047(2) -0.010(2) 0.022(2) 0.000(2) C6 0.056(3) 0.099(4) 0.049(3) -0.012(3) 0.027(2) -0.009(3) C5 0.048(2) 0.101(4) 0.041(2) 0.006(2) 0.021(2) -0.010(3) C4 0.042(2) 0.073(3) 0.039(2) 0.011(2) 0.0044(18) -0.010(2) C3 0.048(2) 0.082(3) 0.051(3) 0.024(2) 0.007(2) -0.015(2) C2 0.055(3) 0.047(2) 0.066(3) 0.017(2) 0.003(2) -0.001(2) C1 0.047(2) 0.049(3) 0.056(3) 0.011(2) 0.009(2) 0.0056(19) C9 0.0300(18) 0.064(3) 0.0306(19) 0.0052(18) 0.0053(16) -0.0042(17) C12 0.065(3) 0.047(3) 0.085(3) 0.004(2) 0.026(3) 0.020(2) C13 0.074(3) 0.046(3) 0.080(3) 0.014(2) 0.016(3) 0.017(2) C14 0.066(3) 0.046(2) 0.055(3) 0.010(2) 0.014(2) -0.003(2) C15 0.051(2) 0.035(2) 0.044(2) -0.0002(17) 0.0113(19) 0.0021(18) C17 0.072(3) 0.061(3) 0.048(3) 0.008(2) 0.017(2) -0.013(2) C18 0.037(2) 0.061(3) 0.050(2) 0.005(2) 0.0076(19) 0.0035(18) C19 0.037(2) 0.079(3) 0.049(3) 0.006(2) 0.000(2) 0.008(2) C20 0.044(2) 0.073(3) 0.042(2) 0.004(2) -0.007(2) -0.006(2) C21 0.040(2) 0.051(2) 0.036(2) 0.0047(17) 0.0045(17) -0.0052(18) C26 0.0376(19) 0.0364(19) 0.039(2) 0.0030(16) 0.0111(17) -0.0043(16) C25 0.0358(18) 0.0373(19) 0.0331(19) 0.0040(16) 0.0114(16) -0.0026(16) C27 0.043(2) 0.039(2) 0.039(2) -0.0026(16) 0.0123(18) 0.0048(16) C28 0.0353(18) 0.037(2) 0.042(2) 0.0023(16) 0.0072(17) 0.0032(15) C29 0.043(2) 0.048(2) 0.049(2) -0.0030(19) 0.0063(19) 0.0091(18) C30 0.047(2) 0.065(3) 0.056(3) 0.003(2) 0.000(2) 0.018(2) C31 0.055(2) 0.062(3) 0.040(2) 0.005(2) -0.004(2) 0.009(2) C32 0.048(2) 0.053(3) 0.041(2) -0.0008(19) 0.0014(19) 0.0082(19) C34 0.075(3) 0.116(4) 0.039(3) -0.011(3) -0.002(2) 0.008(3) C33 0.037(2) 0.040(2) 0.038(2) 0.0017(17) 0.0092(17) 0.0015(17) C24 0.043(2) 0.041(2) 0.044(2) 0.0006(17) 0.0162(18) -0.0007(17) C23 0.059(3) 0.046(2) 0.042(2) -0.0091(18) 0.015(2) -0.007(2) C22 0.061(3) 0.053(2) 0.036(2) -0.0038(18) 0.009(2) -0.010(2) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O3 Ni1 N4 89.75(10) O3 Ni1 N2 94.79(10) N4 Ni1 N2 173.78(11) O3 Ni1 O1 95.73(10) N4 Ni1 O1 95.92(10) N2 Ni1 O1 87.86(10) O3 Ni1 N1 86.47(10) N4 Ni1 N1 96.74(12) N2 Ni1 N1 79.35(12) O1 Ni1 N1 167.16(11) O3 Ni1 N3 169.58(10) N4 Ni1 N3 79.92(11) N2 Ni1 N3 95.41(11) O1 Ni1 N3 86.76(10) N1 Ni1 N3 93.34(11) C15 O2 C17 117.2(3) C32 O4 C34 118.6(3) C33 O3 Ni1 127.4(2) C16 O1 Ni1 125.0(2) C1 N1 C9 118.7(3) C1 N1 Ni1 129.1(3) C9 N1 Ni1 111.8(2) C18 N3 C26 117.9(3) C18 N3 Ni1 129.3(3) C26 N3 Ni1 112.6(2) C27 N4 C25 119.2(3) C27 N4 Ni1 126.0(2) C25 N4 Ni1 114.8(2) O1 C16 C11 125.4(3) O1 C16 C15 119.5(3) C11 C16 C15 115.1(3) C12 C11 C10 116.6(4) C12 C11 C16 120.3(4) C10 C11 C16 123.0(3) N2 C10 C11 126.6(3) N2 C10 H10 116.7 C11 C10 H10 116.7 C10 N2 C8 119.7(3) C10 N2 Ni1 125.1(2) C8 N2 Ni1 114.3(2) C7 C8 C9 119.7(4) C7 C8 N2 126.2(4) C9 C8 N2 114.1(3) C8 C7 C6 120.1(4) C8 C7 H7 120.0 C6 C7 H7 120.0 C5 C6 C7 121.5(4) C5 C6 H6 119.3 C7 C6 H6 119.3 C6 C5 C4 120.8(4) C6 C5 H5 119.6 C4 C5 H5 119.6 C3 C4 C5 124.2(4) C3 C4 C9 117.9(4) C5 C4 C9 118.0(4) C2 C3 C4 120.0(4) C2 C3 H3 120.0 C4 C3 H3 120.0 C3 C2 C1 118.9(4) C3 C2 H2 120.5 C1 C2 H2 120.5 N1 C1 C2 123.2(4) N1 C1 H1 118.4 C2 C1 H1 118.4 N1 C9 C8 118.8(3) N1 C9 C4 121.3(4) C8 C9 C4 119.9(4) C13 C12 C11 122.3(4) C13 C12 H12 118.8 C11 C12 H12 118.8 C12 C13 C14 118.9(4) C12 C13 H13 120.5 C14 C13 H13 120.5 C15 C14 C13 121.4(4) C15 C14 H14 119.3 C13 C14 H14 119.3 O2 C15 C14 124.7(4) O2 C15 C16 113.4(3) C14 C15 C16 121.9(4) O2 C17 H17A 109.5 O2 C17 H17B 109.5 H17A C17 H17B 109.5 O2 C17 H17C 109.5 H17A C17 H17C 109.5 H17B C17 H17C 109.5 N3 C18 C19 123.4(4) N3 C18 H18 118.3 C19 C18 H18 118.3 C20 C19 C18 119.1(4) C20 C19 H19 120.4 C18 C19 H19 120.4 C19 C20 C21 120.4(4) C19 C20 H20 119.8 C21 C20 H20 119.8 C26 C21 C22 119.3(3) C26 C21 C20 116.9(4) C22 C21 C20 123.7(4) N3 C26 C21 122.2(3) N3 C26 C25 117.7(3) C21 C26 C25 120.1(3) C24 C25 N4 127.1(3) C24 C25 C26 118.3(3) N4 C25 C26 114.6(3) N4 C27 C28 127.1(3) N4 C27 H27 116.5 C28 C27 H27 116.5 C29 C28 C33 120.7(3) C29 C28 C27 116.2(3) C33 C28 C27 123.1(3) C30 C29 C28 121.2(4) C30 C29 H29 119.4 C28 C29 H29 119.4 C29 C30 C31 120.2(4) C29 C30 H30 119.9 C31 C30 H30 119.9 C32 C31 C30 120.0(4) C32 C31 H31 120.0 C30 C31 H31 120.0 O4 C32 C31 123.4(4) O4 C32 C33 113.8(3) C31 C32 C33 122.8(4) O4 C34 H34A 109.5 O4 C34 H34B 109.5 H34A C34 H34B 109.5 O4 C34 H34C 109.5 H34A C34 H34C 109.5 H34B C34 H34C 109.5 O3 C33 C28 125.7(3) O3 C33 C32 119.2(3) C28 C33 C32 115.1(3) C25 C24 C23 121.0(4) C25 C24 H24 119.5 C23 C24 H24 119.5 C22 C23 C24 121.9(4) C22 C23 H23 119.0 C24 C23 H23 119.0 C23 C22 C21 119.4(4) C23 C22 H22 120.3 C21 C22 H22 120.3 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ni1 O3 2.032(2) Ni1 N4 2.039(3) Ni1 N2 2.055(3) Ni1 O1 2.056(2) Ni1 N1 2.099(3) Ni1 N3 2.102(3) O2 C15 1.369(4) O2 C17 1.422(4) O4 C32 1.371(5) O4 C34 1.400(5) O3 C33 1.287(4) O1 C16 1.277(4) N1 C1 1.303(4) N1 C9 1.373(4) N3 C18 1.323(4) N3 C26 1.374(4) N4 C27 1.292(4) N4 C25 1.413(4) C16 C11 1.428(5) C16 C15 1.440(5) C11 C12 1.419(5) C11 C10 1.426(5) C10 N2 1.296(4) C10 H10 0.9500 N2 C8 1.414(4) C8 C7 1.372(5) C8 C9 1.411(5) C7 C6 1.409(6) C7 H7 0.9500 C6 C5 1.341(6) C6 H6 0.9500 C5 C4 1.421(6) C5 H5 0.9500 C4 C3 1.386(6) C4 C9 1.427(5) C3 C2 1.364(6) C3 H3 0.9500 C2 C1 1.413(5) C2 H2 0.9500 C1 H1 0.9500 C12 C13 1.338(6) C12 H12 0.9500 C13 C14 1.397(6) C13 H13 0.9500 C14 C15 1.370(5) C14 H14 0.9500 C17 H17A 0.9800 C17 H17B 0.9800 C17 H17C 0.9800 C18 C19 1.389(5) C18 H18 0.9500 C19 C20 1.353(6) C19 H19 0.9500 C20 C21 1.406(5) C20 H20 0.9500 C21 C26 1.409(5) C21 C22 1.409(5) C26 C25 1.431(5) C25 C24 1.371(5) C27 C28 1.437(5) C27 H27 0.9500 C28 C29 1.417(5) C28 C33 1.420(5) C29 C30 1.350(5) C29 H29 0.9500 C30 C31 1.391(5) C30 H30 0.9500 C31 C32 1.371(5) C31 H31 0.9500 C32 C33 1.434(5) C34 H34A 0.9800 C34 H34B 0.9800 C34 H34C 0.9800 C24 C23 1.391(5) C24 H24 0.9500 C23 C22 1.359(5) C23 H23 0.9500 C22 H22 0.9500