#------------------------------------------------------------------------------ #$Date: 2026-06-05 20:27:33 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306464 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064351.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_7064351 loop_ _publ_author_name 'Rayasingh, Amlan Ranjan' 'Manivannan, Vadivelu' _publ_section_title ; Synthesis, structure, and catalytic- and bio-activity of some metal complexes and a coordination polymer featuring imidazo[1,5-a]pyridine and chromen[4,3-b]pyrrole-4-one ; _journal_issue 16 _journal_name_full 'New Journal of Chemistry' _journal_page_first 6746 _journal_page_last 6760 _journal_paper_doi 10.1039/D6NJ00431H _journal_volume 50 _journal_year 2026 _chemical_formula_moiety 'C32 H22 N4 Ni O6, 2(C3 H7 N O)' _chemical_formula_sum 'C38 H36 N6 Ni O8' _chemical_formula_weight 763.44 _chemical_name_systematic 75A7Ni _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-I 2yc' _space_group_name_H-M_alt 'I 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2024-11-26 _audit_creation_method ; Olex2 1.5 (compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439) ; _audit_update_record ; 2025-05-24 deposited with the CCDC. 2026-03-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 107.440(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.2559(6) _cell_length_b 11.6096(3) _cell_length_c 18.5736(7) _cell_measurement_reflns_used 3890 _cell_measurement_temperature 293 _cell_measurement_theta_max 28.4910 _cell_measurement_theta_min 2.5780 _cell_volume 3549.9(2) _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)' _computing_data_collection 'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 28.5714 _diffrn_detector_type 'Rigaku Saturn724+' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.881 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 41.00 87.00 1.00 16.80 -- 20.76 178.00-180.00 46 2 \w -50.00 77.00 1.00 16.80 -- 20.76 0.00 90.00 127 3 \w 24.00 72.00 1.00 16.80 -- 20.76 57.00 -60.00 48 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku Saturn724+ (2x2 bin mode)' _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support 'Mitegen 50um' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0239 _diffrn_reflns_av_unetI/netI 0.0340 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.881 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 7783 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.881 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.770 _diffrn_reflns_theta_min 2.147 _exptl_absorpt_coefficient_mu 0.609 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.66998 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'metallic bluish green' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier bluish _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.428 _exptl_crystal_description block _exptl_crystal_F_000 1592 _exptl_crystal_preparation 'slow evaporation' _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.075 _exptl_crystal_size_min 0.044 _refine_diff_density_max 0.539 _refine_diff_density_min -0.313 _refine_diff_density_rms 0.080 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 245 _refine_ls_number_reflns 4078 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.095 _refine_ls_R_factor_all 0.0487 _refine_ls_R_factor_gt 0.0405 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+5.6561P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1154 _refine_ls_wR_factor_ref 0.1297 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3590 _reflns_number_total 4078 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 75a7_ni_a.res in I2/a New:I2/c 75a7_ni.res created by SHELXL-2019/1 at 11:12:48 on 26-Nov-2024 CELL 0.71073 17.2559 11.6096 18.5736 90 107.44 90 ZERR 4 0.0006 0.0003 0.0007 0 0.004 0 LATT 2 SYMM -X,+Y,0.5-Z SFAC C H N Ni O UNIT 152 144 24 4 32 SADI Ni1 H3b Ni1 H3a L.S. 5 PLAN 2 CONF BOND $H MORE -1 fmap 2 acta REM REM REM WGHT 0.057800 5.656100 FVAR 0.23888 NI1 4 0.500000 0.171537 0.750000 10.50000 0.02175 0.02911 = 0.02768 0.00000 0.00923 0.00000 O1 5 0.805344 0.347690 0.969593 11.00000 0.02930 0.05283 = 0.04369 -0.01260 0.01304 -0.01020 O2 5 0.893357 0.269737 0.919446 11.00000 0.02600 0.06700 = 0.04436 -0.00717 0.01288 -0.00678 AFIX 6 O3 5 0.461079 0.303452 0.807703 11.00000 0.03963 0.03893 = 0.03803 0.00159 0.01809 0.00732 H3A 2 0.436095 0.288856 0.839740 11.00000 -1.50000 H3B 2 0.438759 0.364499 0.785748 11.00000 -1.50000 AFIX 0 N2 3 0.546312 0.052104 0.690481 11.00000 0.03021 0.02966 = 0.03096 -0.00190 0.00973 0.00060 N1 3 0.622359 0.162387 0.821599 11.00000 0.02360 0.03515 = 0.02781 -0.00129 0.00888 0.00143 C1 1 0.591496 0.293943 0.958188 11.00000 0.03040 0.04225 = 0.03444 -0.00083 0.01300 -0.00112 AFIX 43 H1 2 0.547045 0.249711 0.932012 11.00000 -1.20000 AFIX 0 C2 1 0.585836 0.362734 1.016346 11.00000 0.04193 0.05712 = 0.04635 -0.00788 0.02412 0.00136 AFIX 43 H2 2 0.537369 0.365753 1.028504 11.00000 -1.20000 AFIX 0 C3 1 0.651646 0.427865 1.057229 11.00000 0.05630 0.06097 = 0.05382 -0.02450 0.02609 -0.00465 AFIX 43 H3 2 0.647170 0.475055 1.096249 11.00000 -1.20000 AFIX 0 C4 1 0.723907 0.422322 1.039723 11.00000 0.04546 0.05604 = 0.05039 -0.02218 0.01527 -0.01169 AFIX 43 H4 2 0.768435 0.465403 1.067101 11.00000 -1.20000 AFIX 0 C5 1 0.729713 0.352489 0.981362 11.00000 0.03163 0.04153 = 0.03631 -0.00446 0.01278 -0.00281 C6 1 0.663241 0.289093 0.937443 11.00000 0.02851 0.03370 = 0.02679 0.00116 0.00950 0.00085 C7 1 0.675762 0.223062 0.876174 11.00000 0.02372 0.03024 = 0.02804 0.00417 0.00857 0.00127 C8 1 0.822323 0.273699 0.917992 11.00000 0.02884 0.04248 = 0.02977 0.00219 0.01071 -0.00203 C9 1 0.755171 0.212934 0.869795 11.00000 0.02340 0.03696 = 0.02876 0.00391 0.00917 0.00137 C10 1 0.750021 0.139341 0.808757 11.00000 0.02548 0.03757 = 0.03110 0.00267 0.01187 0.00495 AFIX 43 H10 2 0.792219 0.114868 0.790940 11.00000 -1.20000 AFIX 0 C11 1 0.668996 0.111045 0.780820 11.00000 0.02630 0.03183 = 0.02923 0.00093 0.00978 0.00393 C12 1 0.627873 0.043002 0.714385 11.00000 0.03098 0.03038 = 0.03112 0.00092 0.01263 0.00317 C13 1 0.669023 -0.025715 0.676287 11.00000 0.03776 0.04441 = 0.04806 -0.00805 0.01772 0.00508 AFIX 43 H13 2 0.725338 -0.031573 0.693461 11.00000 -1.20000 AFIX 0 C14 1 0.625078 -0.084954 0.612732 11.00000 0.05741 0.04855 = 0.05003 -0.01693 0.02409 0.00354 AFIX 43 H14 2 0.651483 -0.131099 0.586507 11.00000 -1.20000 AFIX 0 C15 1 0.541375 -0.074983 0.588450 11.00000 0.05656 0.04223 = 0.03712 -0.01405 0.01305 -0.00536 AFIX 43 H15 2 0.510605 -0.114083 0.545736 11.00000 -1.20000 AFIX 0 C16 1 0.504612 -0.005984 0.628842 11.00000 0.03597 0.03852 = 0.03811 -0.00522 0.00834 -0.00282 AFIX 43 H16 2 0.448314 0.000566 0.612590 11.00000 -1.20000 AFIX 0 O4 5 0.600148 0.510047 0.738889 11.00000 0.13975 0.07816 = 0.15827 -0.06681 0.10736 -0.04748 N3 3 0.612777 0.641967 0.827993 11.00000 0.08228 0.05217 = 0.07882 -0.02088 0.03631 -0.01077 C17 1 0.616121 0.660659 0.905832 11.00000 0.23785 0.17504 = 0.10715 -0.05913 0.08454 -0.05692 AFIX 137 H17A 2 0.669935 0.684275 0.934175 11.00000 -1.50000 H17B 2 0.602614 0.590471 0.926636 11.00000 -1.50000 H17C 2 0.578033 0.719640 0.908366 11.00000 -1.50000 AFIX 0 C18 1 0.634269 0.732485 0.786364 11.00000 0.17888 0.06540 = 0.15697 0.00290 0.06750 -0.02518 AFIX 137 H18A 2 0.629031 0.706438 0.736070 11.00000 -1.50000 H18B 2 0.689435 0.755252 0.810566 11.00000 -1.50000 H18C 2 0.598890 0.797032 0.784277 11.00000 -1.50000 AFIX 0 C19 1 0.598884 0.537437 0.802435 11.00000 0.06190 0.05206 = 0.11411 -0.00530 0.04333 -0.00445 AFIX 43 H19 2 0.587536 0.481128 0.833439 11.00000 -1.20000 AFIX 0 HKLF 4 1 0 0 1 0 -1 0 1 0 0 REM 75a7_ni_a.res in I2/a New:I2/c REM wR2 = 0.1297, GooF = S = 1.095, Restrained GooF = 1.095 for all data REM R1 = 0.0405 for 3590 Fo > 4sig(Fo) and 0.0487 for all 4078 data REM 245 parameters refined using 1 restraints END WGHT 0.0578 5.6561 REM Highest difference peak 0.539, deepest hole -0.313, 1-sigma level 0.080 Q1 1 0.6280 0.4729 0.7939 11.00000 0.05 0.54 Q2 1 0.5983 0.6162 0.7394 11.00000 0.05 0.53 REM The information below was added by Olex2. REM REM R1 = 0.0405 for 3590 Fo > 4sig(Fo) and 0.0487 for all 8049 data REM 245 parameters refined using n/a restraints REM Highest difference peak 0.54, deepest hole -0.31 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0487 REM R1_gt = 0.0405 REM wR_ref = 0.1297 REM GOOF = 1.095 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 8049 REM Reflections_gt = 3590 REM Parameters = 245 REM Hole = -0.31 REM Peak = 0.54 REM Flack = n/a ; _cod_data_source_file d6nj00431h2.cif _cod_data_source_block 1f _cod_depositor_comments 'Adding full bibliography for 7064343--7064354.cif.' _cod_database_code 7064351 _shelx_shelxl_version_number 2019/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2. Restrained distances Ni1-H3B \\sim Ni1-H3A with sigma of 0.02 3.a Free rotating group: O3(H3A,H3B) 3.b Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19) 3.c Idealised Me refined as rotating group: C17(H17A,H17B,H17C), C18(H18A,H18B,H18C) ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, -y+1/2, z' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ni1 Ni 0.500000 0.17154(3) 0.750000 0.02578(13) Uani 1 2 d DS T P . . O1 O 0.80534(10) 0.34769(17) 0.96959(11) 0.0415(4) Uani 1 1 d . . . . . O2 O 0.89336(10) 0.26974(19) 0.91945(11) 0.0453(5) Uani 1 1 d . . . . . O3 O 0.46108(11) 0.30345(16) 0.80770(10) 0.0374(4) Uani 1 1 d G . . . . H3A H 0.436095 0.288856 0.839740 0.056 Uiso 1 1 d DG U . . . H3B H 0.438759 0.364499 0.785748 0.056 Uiso 1 1 d DG U . . . N2 N 0.54631(11) 0.05210(16) 0.69048(11) 0.0302(4) Uani 1 1 d . . . . . N1 N 0.62236(11) 0.16239(16) 0.82160(11) 0.0286(4) Uani 1 1 d . . . . . C1 C 0.59150(14) 0.2939(2) 0.95819(14) 0.0350(5) Uani 1 1 d . . . . . H1 H 0.547045 0.249711 0.932012 0.042 Uiso 1 1 calc R U . . . C2 C 0.58584(17) 0.3627(3) 1.01635(16) 0.0461(6) Uani 1 1 d . . . . . H2 H 0.537369 0.365753 1.028504 0.055 Uiso 1 1 calc R U . . . C3 C 0.65165(19) 0.4279(3) 1.05723(18) 0.0549(8) Uani 1 1 d . . . . . H3 H 0.647170 0.475055 1.096249 0.066 Uiso 1 1 calc R U . . . C4 C 0.72391(18) 0.4223(3) 1.03972(17) 0.0504(7) Uani 1 1 d . . . . . H4 H 0.768435 0.465403 1.067101 0.061 Uiso 1 1 calc R U . . . C5 C 0.72971(15) 0.3525(2) 0.98136(14) 0.0359(5) Uani 1 1 d . . . . . C6 C 0.66324(13) 0.2891(2) 0.93744(13) 0.0294(5) Uani 1 1 d . . . . . C7 C 0.67576(12) 0.22306(19) 0.87617(12) 0.0272(4) Uani 1 1 d . . . . . C8 C 0.82232(14) 0.2737(2) 0.91799(13) 0.0333(5) Uani 1 1 d . . . . . C9 C 0.75517(13) 0.2129(2) 0.86979(12) 0.0294(5) Uani 1 1 d . . . . . C10 C 0.75002(13) 0.1393(2) 0.80876(13) 0.0306(5) Uani 1 1 d . . . . . H10 H 0.792219 0.114868 0.790940 0.037 Uiso 1 1 calc R U . . . C11 C 0.66900(13) 0.1110(2) 0.78082(12) 0.0288(4) Uani 1 1 d . . . . . C12 C 0.62787(13) 0.0430(2) 0.71439(13) 0.0301(5) Uani 1 1 d . . . . . C13 C 0.66902(16) -0.0257(2) 0.67629(16) 0.0423(6) Uani 1 1 d . . . . . H13 H 0.725338 -0.031573 0.693461 0.051 Uiso 1 1 calc R U . . . C14 C 0.62508(18) -0.0850(3) 0.61273(17) 0.0502(7) Uani 1 1 d . . . . . H14 H 0.651483 -0.131099 0.586507 0.060 Uiso 1 1 calc R U . . . C15 C 0.54137(18) -0.0750(2) 0.58845(15) 0.0455(6) Uani 1 1 d . . . . . H15 H 0.510605 -0.114083 0.545736 0.055 Uiso 1 1 calc R U . . . C16 C 0.50461(15) -0.0060(2) 0.62884(14) 0.0381(5) Uani 1 1 d . . . . . H16 H 0.448314 0.000566 0.612590 0.046 Uiso 1 1 calc R U . . . O4 O 0.6001(2) 0.5100(3) 0.7389(2) 0.1116(13) Uani 1 1 d . . . . . N3 N 0.6128(2) 0.6420(3) 0.82799(19) 0.0684(8) Uani 1 1 d . . . . . C17 C 0.6161(5) 0.6607(7) 0.9058(4) 0.166(3) Uani 1 1 d . . . . . H17A H 0.669935 0.684275 0.934175 0.249 Uiso 1 1 calc R U . . . H17B H 0.602614 0.590471 0.926636 0.249 Uiso 1 1 calc R U . . . H17C H 0.578033 0.719640 0.908366 0.249 Uiso 1 1 calc R U . . . C18 C 0.6343(4) 0.7325(4) 0.7864(4) 0.130(2) Uani 1 1 d . . . . . H18A H 0.629031 0.706438 0.736070 0.195 Uiso 1 1 calc R U . . . H18B H 0.689435 0.755252 0.810566 0.195 Uiso 1 1 calc R U . . . H18C H 0.598890 0.797032 0.784277 0.195 Uiso 1 1 calc R U . . . C19 C 0.5989(2) 0.5374(3) 0.8024(3) 0.0723(11) Uani 1 1 d . . . . . H19 H 0.587536 0.481128 0.833439 0.087 Uiso 1 1 calc R U . . . 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 0.0218(2) 0.0291(2) 0.0277(2) 0.000 0.00923(15) 0.000 O1 0.0293(8) 0.0528(11) 0.0437(10) -0.0126(9) 0.0130(7) -0.0102(8) O2 0.0260(8) 0.0670(13) 0.0444(10) -0.0072(9) 0.0129(7) -0.0068(8) O3 0.0396(9) 0.0389(9) 0.0380(9) 0.0016(8) 0.0181(8) 0.0073(8) N2 0.0302(9) 0.0297(9) 0.0310(10) -0.0019(8) 0.0097(7) 0.0006(8) N1 0.0236(9) 0.0351(10) 0.0278(9) -0.0013(8) 0.0089(7) 0.0014(7) C1 0.0304(11) 0.0422(13) 0.0344(12) -0.0008(10) 0.0130(9) -0.0011(10) C2 0.0419(14) 0.0571(16) 0.0463(15) -0.0079(13) 0.0241(12) 0.0014(13) C3 0.0563(17) 0.0610(18) 0.0538(17) -0.0245(15) 0.0261(14) -0.0047(15) C4 0.0455(15) 0.0560(17) 0.0504(16) -0.0222(14) 0.0153(12) -0.0117(13) C5 0.0316(12) 0.0415(13) 0.0363(13) -0.0045(11) 0.0128(10) -0.0028(10) C6 0.0285(10) 0.0337(11) 0.0268(10) 0.0012(9) 0.0095(8) 0.0009(9) C7 0.0237(10) 0.0302(10) 0.0280(10) 0.0042(9) 0.0086(8) 0.0013(8) C8 0.0288(11) 0.0425(13) 0.0298(11) 0.0022(10) 0.0107(9) -0.0020(10) C9 0.0234(10) 0.0370(11) 0.0288(11) 0.0039(9) 0.0092(8) 0.0014(9) C10 0.0255(10) 0.0376(11) 0.0311(11) 0.0027(10) 0.0119(8) 0.0049(9) C11 0.0263(10) 0.0318(11) 0.0292(11) 0.0009(9) 0.0098(8) 0.0039(9) C12 0.0310(11) 0.0304(11) 0.0311(11) 0.0009(9) 0.0126(9) 0.0032(9) C13 0.0378(13) 0.0444(14) 0.0481(15) -0.0081(12) 0.0177(11) 0.0051(11) C14 0.0574(17) 0.0485(16) 0.0500(16) -0.0169(14) 0.0241(13) 0.0035(13) C15 0.0566(16) 0.0422(14) 0.0371(13) -0.0140(12) 0.0130(12) -0.0054(12) C16 0.0360(12) 0.0385(13) 0.0381(13) -0.0052(11) 0.0083(10) -0.0028(10) O4 0.140(3) 0.0782(19) 0.158(3) -0.067(2) 0.107(3) -0.0475(19) N3 0.082(2) 0.0522(15) 0.079(2) -0.0209(15) 0.0363(17) -0.0108(15) C17 0.238(10) 0.175(7) 0.107(5) -0.059(5) 0.085(6) -0.057(6) C18 0.179(6) 0.065(3) 0.157(6) 0.003(3) 0.068(5) -0.025(3) C19 0.062(2) 0.0521(18) 0.114(3) -0.005(2) 0.043(2) -0.0045(16) 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' Ni Ni 0.3393 1.1124 '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' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 2 2.54 0.28 0 0 4 1092.48 20.61 0 0 -4 1116.12 19.91 0 0 4 1076.46 19.98 0 0 6 122.76 3.64 0 0 6 122.17 3.05 0 0 8 1090.29 20.75 0 0 10 196.42 4.94 0 0 12 260.74 8.6 0 0 12 252.69 6.24 0 0 14 110.17 5.48 0 0 16 118.86 6.11 0 0 18 128.46 6.62 0 0 20 28.13 3.1 0 1 -1 -0.01 0.05 0 -1 3 362.56 7.7 0 -1 -3 389.44 7.63 0 1 3 390.92 7.76 0 1 -3 395.88 7.91 0 1 -3 388.65 7.84 0 -1 3 392.61 8.03 0 -1 5 2102.28 37.21 0 -1 5 2077.52 38.86 0 1 5 2143.91 38.15 0 -1 5 2043.2 38.21 0 -1 7 897.14 16.6 0 -1 7 865.86 17.68 0 -1 7 902.51 18.71 0 1 7 883.91 17.47 0 -1 9 47.41 1.57 0 -1 9 42.27 2.64 0 1 9 41.63 1.97 0 1 11 19.8 1.36 0 -1 11 17.62 1.89 0 1 13 20.56 1.49 0 -1 13 21.94 2.26 0 -1 15 128.69 6.12 0 1 15 123.46 4.17 0 -1 17 105.2 5.79 0 1 17 101.12 5.77 0 1 19 8.88 1.82 0 -1 19 13.66 2.14 0 2 0 1172.54 21.91 0 2 0 1197.4 21.67 0 2 2 148.32 3.65 0 2 -2 142.35 3.51 0 -2 2 143.68 3.15 0 2 -2 155.63 3.23 0 -2 4 11.56 0.91 0 2 -4 10.06 0.72 0 -2 4 9.44 0.64 0 2 -4 10.68 0.77 0 2 4 10.93 0.84 0 -2 6 24.43 1.27 0 2 -6 26.25 1.5 0 -2 6 24.72 1.61 0 2 6 24.18 1.5 0 2 8 9.48 0.97 0 -2 8 10.72 1.25 0 -2 10 117.36 4.78 0 2 10 105.8 3.87 0 -2 12 164.88 6.36 0 2 12 162.66 5.17 0 2 14 44.92 2.49 0 -2 14 41.11 3.23 0 2 16 31.01 2.06 0 -2 16 32.31 3.01 0 -2 18 2.46 1.03 0 2 18 2.78 1.11 0 -2 20 6.82 1.58 0 2 20 6.61 1.59 0 3 -1 32.03 1.25 0 3 -1 35.14 1.16 0 3 1 32.09 1.43 0 -3 1 32.24 1.03 0 3 -3 36.64 1.15 0 -3 3 37.7 1.27 0 3 -3 38.6 1.35 0 3 -3 37.73 1.58 0 3 3 38.05 1.78 0 3 5 234.85 6.06 0 -3 5 244.9 5.28 0 3 -5 229.37 5.51 0 -3 5 211.35 6 0 3 -7 316.49 7.82 0 3 7 333.66 8.28 0 -3 7 336.3 7.35 0 -3 7 321.58 8.47 0 -3 9 316.1 8.83 0 3 9 305.1 8.11 0 3 11 527.46 12.62 0 -3 11 544.55 13.82 0 -3 13 1.12 0.71 0 3 13 1.89 0.7 0 3 15 224.47 7.05 0 -3 15 225.23 8.53 0 3 17 76.03 3.68 0 -3 17 70.69 4.7 0 -3 19 38.12 3.54 0 4 0 36.19 1.62 0 4 0 34.92 1.36 0 4 2 130.05 3.92 0 4 -2 129.63 3.36 0 4 -2 132.58 3.19 0 -4 2 123.77 2.93 0 4 -4 389.66 8.25 0 4 -4 403.96 7.87 0 4 4 390.56 9.32 0 -4 4 391.84 7.94 0 -4 6 4.4 0.5 0 4 -6 5 0.62 0 4 6 5.77 0.89 0 -4 6 5.8 0.86 0 4 8 72.45 3.35 0 4 -8 70.79 2.9 0 -4 8 66.98 3.36 0 -4 8 76.26 2.56 0 4 10 2.97 0.76 0 -4 10 2.95 0.85 0 4 12 7.12 1.07 0 -4 12 8.86 1.41 0 4 14 67.2 3.59 0 -4 14 65.08 4.2 0 -4 16 16.78 2.27 0 4 16 20.07 1.98 0 -4 18 3.58 1.37 0 4 18 4.93 1.07 0 -4 20 2.34 1.18 0 5 -1 5.19 0.55 0 5 1 4.32 0.57 0 5 1 3.77 0.63 0 5 -1 3.85 0.58 0 5 -3 22.93 1.2 0 5 -3 20.35 1.12 0 5 3 26.04 1.73 0 -5 3 21.12 0.94 0 5 5 532.68 12.44 0 5 -5 514.22 10.95 0 -5 5 556.75 10.55 0 5 -5 509.73 10.42 0 5 7 155.61 5.6 0 -5 7 144.79 5.34 0 5 -7 163.25 3.31 0 -5 7 170.26 4.18 0 5 -7 160.27 4.56 0 5 -9 227.26 6.3 0 5 9 227.56 7.25 0 -5 9 225.04 7.27 0 5 11 170.07 6.3 0 -5 11 176.16 6.62 0 -5 13 54.19 3.7 0 5 13 63.04 3.58 0 5 15 100.04 4.78 0 -5 15 100.18 5.4 0 5 17 85.98 4.49 0 -5 17 78.32 4.98 0 -5 19 9.52 1.88 0 6 0 528.44 11.91 0 6 0 534.61 11.13 0 6 -2 357.03 8.13 0 6 -2 377.09 8.59 0 6 2 375.47 8.55 0 6 2 383.2 9.38 0 6 -4 392.39 8.24 0 6 4 377.27 9.77 0 -6 4 368.55 7.45 0 6 -6 63.73 2.34 0 6 6 60.47 3.36 0 6 -6 59.52 1.92 0 -6 6 59.62 1.93 0 -6 8 363.37 7.77 0 6 -8 367.65 8.51 0 6 8 341.5 10.08 0 -6 10 358.2 10.63 0 6 10 395.29 10.89 0 6 12 106.85 4.98 0 -6 12 95.96 4.94 0 6 14 84.59 4.52 0 -6 14 80.99 4.73 0 6 16 129.1 5.81 0 -6 16 117.28 6.07 0 -6 18 6.15 1.49 0 6 18 7.22 1.45 0 7 -1 0.56 0.4 0 7 1 -0.17 0.59 0 7 -1 0.16 0.26 0 7 1 0.34 0.32 0 7 3 15.06 1.58 0 7 3 14.43 1.27 0 7 -3 14.45 1.07 0 7 -3 17.1 1.31 0 7 -5 351.11 7.79 0 -7 5 325.61 6.97 0 7 5 350.11 9.9 0 7 -5 354.58 7.82 0 -7 7 57.3 1.9 0 7 -7 57.64 2.01 0 7 7 69.96 3.79 0 7 -7 67.73 2.48 0 7 9 0.03 0.74 0 7 -9 2 0.5 0 7 11 13.7 1.84 0 -7 13 72.57 4.36 0 7 13 71.71 4.28 0 7 15 21.92 2.4 0 -7 15 21.64 2.51 0 -7 17 1.09 1 0 7 17 2.03 1.04 0 7 19 11.05 1.76 0 8 0 57.38 2.48 0 8 0 60.7 3.13 0 8 -2 240.78 6.16 0 8 2 239.07 6.51 0 8 -2 239.27 6.78 0 8 2 229.23 7.43 0 8 4 102.25 4.66 0 8 4 100.92 3.92 0 8 -4 102.76 3.58 0 8 -4 91.3 3.14 0 8 -6 59.4 2.32 0 8 6 65.31 3.8 0 8 -6 58.07 2.3 0 8 8 16.48 1.98 0 8 -8 20.86 1.06 0 8 -8 18.3 1.24 0 8 10 5.89 1.16 0 8 12 15 2.01 0 8 14 24.77 2.63 0 8 16 0.96 0.73 0 8 18 2.8 1.11 0 9 -1 199.19 6.45 0 9 1 196.42 5.69 0 9 1 194.52 6.71 0 9 -1 192.42 5.51 0 9 -3 147.51 4.5 0 9 -3 148.31 5.01 0 9 3 148.14 5.04 0 9 3 152.2 6 0 9 -5 4.7 0.63 0 9 5 5.38 0.98 0 9 5 3.5 1 0 9 -5 4.95 0.74 0 9 7 54.61 3.73 0 9 -7 52.04 2.19 0 9 9 71.17 4.39 0 9 11 0.78 0.86 0 9 13 6.39 1.6 0 9 15 72.8 4.75 0 9 17 4.26 1.32 0 10 0 37.84 2.67 0 10 0 38.13 2.15 0 10 -2 3.19 0.84 0 10 2 3.28 0.97 0 10 -2 4.09 0.71 0 10 2 2.88 0.71 0 10 -4 2.49 0.63 0 10 4 2.03 0.68 0 10 4 0.7 0.66 0 10 6 12.77 1.8 0 10 -6 15.47 1.3 0 10 8 10.48 1.77 0 10 10 4.33 1.37 0 10 12 25.98 2.82 0 10 14 1.26 0.92 0 11 1 35.04 2.74 0 11 1 37.37 2.26 0 11 -1 34.26 2.54 0 11 3 69.9 4.13 0 11 3 65.35 3.25 0 11 -3 66.8 3.39 0 11 -5 4.14 0.74 0 11 5 6.91 1.17 0 11 5 4.98 1.24 0 11 7 41.13 2.91 0 11 7 45.09 3.66 0 11 9 80.28 5.09 0 11 9 88.45 4.56 0 11 11 23.24 2.76 0 11 13 78.61 5.17 0 12 0 1.15 0.69 0 12 2 62.54 3.91 0 12 -2 50 3.2 0 12 4 48.03 2.91 0 12 -4 54.07 3 0 12 4 54.14 3.81 0 12 6 57.96 4.09 0 12 6 49.59 3.16 0 12 8 60.92 4.42 0 12 8 65.56 3.87 0 12 10 71.12 4.26 0 12 10 73.7 4.93 0 12 12 3.86 1.26 0 13 1 15.8 1.97 0 13 -1 16.13 1.87 0 13 3 8.35 1.68 0 13 -3 8.62 1.29 0 13 5 2.4 1.01 0 13 7 0.05 0.64 0 13 7 -1.31 1.17 0 13 9 -1 1 0 13 9 2.13 0.98 0 13 11 19.49 2.27 0 14 0 10.52 1.62 0 14 2 35.22 3.08 0 14 -2 37.65 2.83 0 14 4 -1.28 1.08 0 14 6 26.64 2.97 0 15 1 41.61 3.31 0 15 3 0.16 0.75 -1 0 19 -0.87 1.03 -1 0 17 -0.54 0.88 -1 0 15 0.06 0.78 -1 0 13 -0.44 0.91 -1 0 11 0.1 0.27 -1 0 11 -0.9 0.89 -1 0 9 0.19 0.26 1 0 -9 0.04 0.14 -1 0 7 -0.04 0.17 1 0 -7 0.37 0.16 -1 0 5 -0.14 0.15 1 0 -5 0.05 0.11 -1 0 3 0.09 0.08 1 0 -3 -0.02 0.07 -1 0 -3 0.42 0.2 1 0 3 0.08 0.14 1 0 5 0.08 0.21 -1 0 -5 0.1 0.29 1 0 5 0.11 0.14 1 0 7 -0.01 0.18 1 0 9 0.14 0.24 1 0 11 -0.03 0.21 1 0 13 0.36 0.33 1 0 13 -0.18 0.65 1 0 15 -0.91 1.1 1 0 17 -2.1 1.33 1 0 19 0.54 0.91 -1 -1 20 26.52 2.98 -1 1 20 24.6 2.92 -1 -1 18 49.73 3.98 -1 1 18 42.07 3.76 -1 -1 16 145.96 6.8 -1 1 16 146.46 6.86 -1 -1 14 64.6 4.12 -1 1 14 68.91 2.92 -1 1 12 11.54 1.07 -1 -1 12 9.37 1.37 -1 1 10 4.27 0.66 -1 -1 10 3.11 0.83 1 -1 -8 247.5 5.67 1 1 -8 252.26 5.26 -1 1 8 248.85 6.13 -1 -1 8 270.73 7.38 -1 -1 6 387.16 8.59 -1 -1 6 396.94 9.36 1 -1 -6 416.58 8.29 -1 1 6 397.91 8.57 1 1 -6 406.18 7.8 1 -1 -4 1656.84 30.94 1 1 -4 1691.38 31.25 -1 -1 4 1707.48 31.56 -1 1 4 1689.61 31.11 -1 -1 4 1789.29 31.04 1 -1 -2 125.88 2.83 -1 -1 2 137.88 3 -1 1 2 136.85 2.95 -1 1 -2 16.8 0.84 1 -1 2 19.11 0.84 1 1 2 15.68 0.85 1 -1 2 17.39 0.81 -1 1 -2 16.56 0.77 -1 1 -4 1656.66 31.25 1 1 4 1593.3 30.59 1 -1 4 1637.86 31.17 1 1 4 1675.6 31.13 1 -1 4 1658.91 30.84 1 -1 6 411.78 9.52 1 -1 6 398.85 8.85 -1 1 -6 383.64 9.38 1 -1 6 408.06 7.78 1 1 6 402.94 8.62 1 -1 8 52.52 2.79 1 -1 8 48.79 1.56 1 1 8 52.65 2.19 1 -1 10 48.71 1.69 1 1 10 47.59 2.17 1 -1 10 47.17 2.99 1 -1 12 547.69 14.51 1 1 12 560.68 12.4 1 -1 12 578.94 11.47 1 -1 14 144.94 6.41 1 1 14 138.68 4.51 1 -1 16 102.49 5.59 1 1 16 97.04 5.53 1 -1 18 49.28 3.92 1 1 18 41.59 3.7 1 -1 20 20.54 2.61 1 1 20 15.11 2.34 -1 2 19 50.53 4.15 -1 -2 19 48.6 4.05 -1 -2 17 152.57 7.03 -1 2 15 3.46 0.67 -1 -2 15 2.48 1.11 -1 2 13 34.86 2.19 -1 -2 13 36.69 2.83 -1 2 11 247.63 6.77 -1 -2 11 233.49 7.78 -1 2 9 1275.57 25.13 -1 -2 9 1265.98 26.32 -1 -2 7 312.78 6.93 -1 2 7 279.18 7.17 1 2 -7 310.47 5.91 -1 -2 7 301.77 7.91 -1 2 5 20.15 1.21 -1 -2 5 17.45 1.26 -1 -2 5 18.55 0.94 1 -2 -5 19.73 1.02 1 2 -5 19.98 1.14 -1 2 3 32 1.41 -1 -2 3 32.45 1.42 -1 -2 3 32.56 0.97 1 -2 -3 31.66 1.26 1 2 -3 32.23 1.34 1 2 -3 34.92 1.02 -1 2 1 602.79 11.67 1 -2 -1 595.27 11.53 -1 2 1 606.5 11.56 -1 2 -1 3947.54 69.49 1 -2 1 3854.91 69.43 -1 2 -1 3937.39 69.8 1 -2 1 3743.78 69.6 1 -2 3 809.4 15.63 -1 2 -3 785.38 15.38 -1 2 -3 802.31 15.5 1 -2 3 797.01 15.26 1 2 5 35.9 1.69 1 -2 5 35.6 1.54 -1 2 -5 34.25 1.6 -1 2 -5 36.02 1.77 1 -2 5 36 1.83 1 2 7 633.87 13.23 1 -2 7 659.24 14.02 1 2 9 5.86 0.83 1 -2 9 7.1 1.1 1 2 11 162.06 5.06 1 -2 11 154.73 6.04 1 2 13 41.94 2.36 1 -2 13 42.79 3.19 1 -2 15 204.27 8.04 1 2 15 216.63 6.45 1 -2 17 57.81 4.18 1 2 19 14.59 2.36 1 -2 19 20.27 2.57 -1 -3 20 0.66 0.96 -1 3 20 0.91 1.1 -1 -3 18 -0.62 0.91 -1 3 16 1.45 0.64 -1 -3 16 3.56 1.11 -1 3 14 46.32 2.75 -1 -3 14 43.12 3.37 -1 3 12 51.91 2.87 -1 -3 12 51.45 3.41 -1 3 10 8.22 1.02 -1 -3 10 7.68 1.29 -1 3 8 15.36 1.32 -1 -3 8 18.4 1.67 -1 -3 8 17.94 1.11 -1 -3 6 1.88 0.34 -1 3 6 2.54 0.56 -1 -3 6 2.21 0.53 1 3 -4 15.7 0.73 -1 -3 4 13.7 0.66 -1 -3 4 12.85 1.05 1 -3 -4 14.12 0.89 -1 3 4 14.08 1.09 1 3 -4 15.24 1 1 -3 -2 367.85 7.49 -1 3 2 340.28 7.85 -1 3 0 685.17 13.57 1 -3 0 682.95 13.17 1 -3 0 703.96 13.3 -1 3 0 705.86 13.4 -1 3 -2 725.24 13.49 -1 3 -2 691.02 13.4 1 -3 2 677.57 12.81 -1 3 -2 694.3 12.96 1 -3 2 645.74 13.04 -1 3 -4 3.07 0.47 -1 3 -4 2.67 0.43 1 -3 4 3.05 0.41 1 -3 4 3.62 0.59 1 3 6 1.84 0.48 -1 3 -6 2.11 0.49 1 -3 6 2.11 0.58 1 -3 6 3.25 0.48 1 3 8 0.97 0.42 -1 3 -8 0.87 0.46 1 3 10 225.98 6.7 1 -3 10 224.57 7.33 1 -3 12 7.46 1.36 1 3 12 6.34 0.93 1 3 14 2.11 0.76 1 -3 14 2 0.79 1 3 16 22.76 1.95 1 -3 16 21.15 2.52 1 -3 18 5.45 1.41 1 -3 20 0.46 0.9 -1 -4 19 26.08 2.94 -1 4 17 126.8 5.29 -1 -4 17 128.82 6.43 -1 4 15 124.94 5.2 -1 -4 15 126.68 6.12 -1 -4 13 6.4 1.27 -1 4 13 8.82 1.29 -1 -4 11 229.22 7.71 -1 4 11 228.83 7.07 -1 -4 9 1100.37 21.23 -1 -4 9 1098.14 23.46 -1 4 9 1095.18 22.99 -1 4 7 413.18 10.51 -1 -4 7 405.16 10.56 -1 4 5 441.41 10.11 1 4 -5 440.88 8.54 -1 4 3 58.51 2.47 1 4 -3 57.62 1.57 -1 -4 3 54.19 1.39 1 4 -1 33.35 1.15 -1 4 1 34.67 1.5 -1 4 1 33.43 1.68 1 -4 -1 32.04 1.36 1 -4 1 164.53 3.79 -1 4 -1 158.53 4.1 -1 4 -1 175.93 4.26 -1 4 -3 117.04 3.22 1 -4 3 100.6 2.83 -1 4 -3 110.2 2.8 1 4 3 110.1 3.67 1 -4 5 103.14 2.93 1 4 5 99.36 3.68 1 -4 5 100.05 3.62 -1 4 -5 88.68 3.14 -1 4 -7 631.46 13.88 1 -4 7 649.05 13.1 1 -4 7 632.29 14.54 1 4 7 649.58 14.44 -1 4 -9 60.17 2.97 1 4 9 60.57 3.13 1 -4 9 52.58 3.1 1 -4 11 402.51 11.47 1 4 11 422.45 10.88 1 4 13 163.38 5.91 1 -4 13 162.08 6.7 1 -4 15 138.33 6.42 1 4 15 141.74 5.55 1 4 17 65.77 3.63 1 -4 17 58.3 4.21 1 -4 19 13.23 2.11 -1 -5 18 22.05 2.67 -1 5 18 27.61 2.47 -1 -5 16 4.94 1.4 -1 5 16 4.29 1.08 -1 -5 14 114.38 5.61 -1 5 14 112.91 5.14 -1 5 12 144.92 5.73 -1 -5 12 140.21 6.03 -1 -5 10 160.72 6.06 -1 5 10 158.47 5.83 1 5 -8 35.55 0.97 -1 5 8 34.68 2.38 -1 -5 8 34.06 2.38 -1 -5 8 36.5 1.5 1 5 -6 28.4 1.27 -1 5 6 27.16 1.99 1 5 -6 24.39 1.07 -1 -5 6 27.37 1.1 1 5 -4 969.03 18.6 -1 -5 4 989.57 18.28 -1 5 4 958.33 20.67 -1 5 2 5.92 0.81 1 5 -2 5.68 0.68 -1 5 2 6.02 0.73 1 5 -2 6.21 0.53 -1 5 0 469.59 9.83 -1 5 0 460.46 10.29 1 5 0 473.04 10.33 1 5 0 454.56 9.47 1 5 2 72.75 2.93 -1 5 -2 64.93 2.35 1 -5 2 66.43 2 -1 5 -2 65.09 2.34 1 5 4 7.67 0.97 1 -5 4 10.22 0.73 -1 5 -4 9.86 0.71 -1 5 -4 9.41 0.87 1 5 6 301.84 8.2 -1 5 -6 296.75 7.26 1 -5 6 284.61 6.59 1 5 8 512.38 12.61 -1 5 -8 526.18 11.77 1 5 10 45.05 2.89 -1 5 -10 43.12 2.52 1 -5 10 38.63 2.78 1 5 12 169.33 6.32 1 -5 12 172.69 6.77 1 -5 14 22.99 2.44 1 5 14 24.36 2.25 1 -5 16 67.82 4.49 1 5 16 67.4 3.86 1 -5 18 2.85 1.07 1 5 18 3.06 0.97 -1 6 19 1.38 0.76 -1 -6 19 0.32 0.85 -1 -6 17 21.63 2.6 -1 6 17 18.6 2.14 -1 6 15 21.56 2.31 -1 -6 15 26.99 2.72 -1 6 13 1.55 0.73 -1 -6 13 2.32 0.94 -1 -6 11 1.88 0.81 -1 6 11 1.61 0.75 -1 -6 9 24.03 1.18 -1 6 9 24.01 2.16 1 6 -7 18.97 1.08 -1 6 7 18.23 1.8 -1 -6 7 19.1 0.93 1 6 -7 18.43 0.94 1 6 -5 42.19 1.75 -1 -6 5 40.94 1.28 -1 6 5 43.67 2.66 1 6 -5 45.57 1.59 -1 6 3 79.81 3.55 -1 6 3 83.02 3.12 1 6 -3 76.93 2.82 1 6 -3 80.09 2.39 1 6 -1 2.15 0.4 -1 6 1 2.1 0.46 1 6 -1 1.87 0.46 -1 6 1 1.66 0.54 -1 6 -1 55.1 2.41 1 6 1 50.19 2.55 -1 6 -1 51.75 2.16 -1 6 -3 136.82 3.86 1 -6 3 131.7 3.34 -1 6 -3 127.73 3.94 1 6 3 130.12 4.71 1 -6 5 276.89 6.07 -1 6 -5 284.73 6.16 1 6 5 283.18 8.03 -1 6 -5 251.64 6.67 1 -6 7 4.87 0.54 -1 6 -7 4.61 0.68 1 6 7 6.47 1.19 1 6 9 31.63 2.57 1 -6 9 37.23 2.62 -1 6 -9 35.03 2.11 1 6 11 1.73 0.82 -1 6 -11 2.18 0.65 1 -6 11 0.45 0.7 1 -6 13 1.85 1.06 1 6 13 1.23 0.88 1 -6 15 16.29 2.2 1 6 15 20.75 2.21 1 6 17 0.97 0.73 1 -6 17 1.08 0.94 -1 7 20 28.79 2.65 -1 -7 18 3.94 1.33 -1 7 18 6.26 1.39 -1 7 16 85.75 4.86 -1 -7 16 82.51 4.99 -1 7 14 117.7 5.74 -1 -7 14 118.66 5.9 -1 7 12 14.83 1.85 -1 7 10 13.1 1.74 -1 7 8 233.25 7.99 1 7 -8 257.88 5.82 1 7 -8 235.25 5.34 1 7 -6 18.21 1.17 1 7 -6 19.81 1.02 -1 -7 6 17.04 0.77 -1 7 6 19.23 1.86 1 7 -4 151.11 3.79 -1 7 4 140.45 4.81 -1 7 4 148.45 5.44 1 7 -4 143.5 4.34 -1 7 2 511.35 11.25 -1 7 2 535.21 12.27 1 7 -2 487.05 10.31 1 7 -2 461.61 11.14 1 7 0 267.3 6.29 -1 7 0 259.8 7.19 -1 7 0 266.65 6.7 1 7 0 243.81 7.11 -1 7 -2 480.74 10.66 -1 7 -2 481.97 10.89 1 7 2 469.65 11.68 -1 7 -4 186.98 5.2 1 7 4 200.47 6.53 1 -7 4 181.02 4.37 -1 7 -4 196.98 5.11 -1 7 -6 209.04 5.6 -1 7 -6 204.38 4.95 1 7 6 223.11 7.24 1 -7 6 194.75 4.68 1 7 8 356.35 10.75 -1 7 -8 382.01 9.11 1 7 10 28.15 2.59 -1 7 -10 26.97 1.88 1 7 12 22.43 2.37 1 -7 14 37.01 3.18 1 7 14 33.07 2.93 1 7 16 72.65 4.46 1 -7 16 75.13 4.71 1 7 18 5.18 1.23 1 -7 18 5.9 1.51 -1 8 19 17.38 2.29 -1 8 17 0.88 0.77 -1 8 15 82.8 4.96 -1 8 13 13.89 1.95 -1 8 11 0 0.98 -1 8 9 178.21 7.06 1 8 -7 3 0.4 1 8 -7 2.52 0.48 -1 8 7 2.18 0.73 1 8 -5 138.03 4.48 1 8 -5 154.28 3.83 -1 8 5 139.55 5.72 -1 8 5 144.32 5.17 1 8 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16.58 1.98 -1 11 2 17.56 1.65 1 11 -2 21.31 1.95 -1 11 0 8.58 1.12 1 11 0 8.09 1.38 -1 11 0 9.53 1.46 1 11 0 8.41 1.06 1 11 2 59.24 3.83 -1 11 -2 54.44 3.17 1 11 2 59.93 2.93 -1 11 -4 2.57 0.67 1 11 4 2.6 0.74 1 11 4 1.73 0.93 1 11 6 6.98 1.24 1 11 6 6.26 1.42 1 11 8 34.26 2.68 1 11 8 35.94 3.25 1 11 10 3.3 1.27 1 11 12 33.85 3.4 -1 12 13 21.39 2.53 -1 12 11 11.89 1.93 -1 12 11 11.98 2.12 -1 12 9 2.68 1.28 -1 12 9 -0.63 0.62 -1 12 7 2.44 1.05 -1 12 7 2.02 0.73 -1 12 5 2.37 0.79 -1 12 5 3.64 1.12 -1 12 3 10.81 1.71 1 12 -3 10.13 1.38 -1 12 3 12.11 1.38 -1 12 1 1.66 0.81 1 12 -1 2.06 0.77 -1 12 -1 37.16 2.73 1 12 1 40.4 3.05 -1 12 -3 13.47 1.54 1 12 3 15.59 1.53 1 12 3 13.53 1.93 1 12 5 2.94 1.09 1 12 5 4.51 0.98 1 12 7 0.68 0.84 1 12 7 1.6 0.91 1 12 9 17.79 2.08 1 12 9 17.23 2.39 1 12 11 4.61 1.38 1 12 11 3.43 1.28 -1 13 12 5.95 1.46 -1 13 10 80.3 4.52 -1 13 8 33.44 2.77 -1 13 8 37.52 3.44 -1 13 6 40.72 3.51 -1 13 6 36.65 2.75 -1 13 4 14.58 2.09 -1 13 2 30.9 2.8 1 13 -2 32.04 2.58 1 13 0 -0.23 0.79 -1 13 0 0.64 0.67 1 13 2 48.1 3.56 -1 13 -2 52.12 3.29 1 13 4 5.45 1.35 1 13 6 34.33 3.23 1 13 8 21.15 2.19 1 13 8 16.76 2.37 1 13 10 21.03 2.24 -1 14 5 -0.53 0.86 -1 14 3 19.78 2.34 1 14 -1 12.5 1.72 -1 14 1 11.01 1.76 -1 14 -1 8.04 1.51 1 14 1 9.05 1.62 1 14 3 1.03 0.8 1 14 5 9.32 1.8 -1 15 2 4.61 1.33 1 15 0 14.05 1.93 -1 15 0 15.6 2.03 1 15 2 39.45 3.33 -2 0 20 69.46 4.95 -2 0 18 115.56 6.22 -2 0 16 316.83 10.73 -2 0 14 47.09 3.46 -2 0 12 40.04 2.9 -2 0 10 63.05 3.36 2 0 -10 65.96 2.11 2 0 -8 461.54 9.38 2 0 -6 110.33 2.8 2 0 -4 30.97 1.1 -2 0 2 2396.41 43.13 2 0 -2 2260.83 43.06 2 0 0 -0.08 0.07 -2 0 0 1483.15 6.37 -2 0 -2 3366.81 60.34 2 0 2 3263.86 60.1 -2 0 -4 129.87 3.98 2 0 4 130.67 3.63 -2 0 -6 1765.13 34.47 2 0 8 1654.3 30.92 2 0 10 95.89 3.03 2 0 12 31.69 1.63 2 0 12 32.33 2.67 2 0 14 3.47 1.14 2 0 14 3.82 0.61 2 0 16 137.34 6.6 2 0 18 31.78 3.23 2 0 20 3.64 1.29 -2 1 21 4.05 1.35 -2 -1 21 3.2 1.43 -2 1 19 2.08 1.09 -2 -1 19 3.79 1.47 -2 -1 17 80.49 4.93 -2 1 17 74.59 4.86 -2 -1 15 16.07 2.16 -2 1 15 16.15 2.12 -2 -1 13 236.21 8.28 2 1 -11 135.62 3.4 -2 1 11 138.56 4.33 -2 -1 11 151.77 5.76 -2 1 9 1.51 0.42 2 1 -9 1.34 0.26 -2 -1 9 0.72 0.51 -2 1 7 149.35 4.17 -2 -1 7 156.78 4.91 2 -1 -7 159.86 3.9 2 1 -7 151.84 3.54 -2 1 5 827.62 16.13 2 -1 -5 846.77 15.83 2 1 -5 812.58 16.19 -2 -1 5 818.09 16.6 -2 -1 3 1658.13 31.69 2 1 -3 1663.96 31.54 2 -1 -3 1766.66 31.53 -2 1 3 1790.6 31.73 -2 1 1 18.14 0.75 2 -1 -1 5.55 0.41 -2 -1 -1 1046.83 19.36 -2 1 -1 1038.82 19.39 2 1 1 979.14 19.21 2 -1 1 1028.78 18.88 2 -1 1 1056.83 19.3 -2 1 -1 1009.74 18.85 2 -1 3 574.46 11.69 2 1 3 574.07 11.84 -2 -1 -3 568.06 12.18 -2 1 -3 575.31 12.04 -2 1 -5 199.32 5.54 2 -1 5 187.04 5.21 2 -1 5 200.89 5.02 2 -1 7 376.78 7.47 2 -1 7 380.11 9.39 2 1 7 375.5 8.31 -2 1 -7 350.12 9.39 2 1 9 3.89 0.61 2 -1 9 4.68 0.95 2 -1 9 5.07 0.46 2 1 11 27.46 1.67 2 -1 11 27.23 2.36 2 -1 11 27.71 1.25 2 -1 13 152.09 3.86 2 -1 13 141.37 6.18 2 1 13 141.49 4.54 2 -1 15 0.68 0.85 2 1 15 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2 -2 8 0.74 0.14 2 2 10 1.3 0.5 2 -2 10 1.5 0.75 2 2 12 22.32 1.69 2 -2 12 23.48 2.25 2 -2 14 84.06 4.66 2 2 14 85.46 3.56 2 -2 16 13.46 2 2 2 16 17.77 1.57 2 2 18 -1.82 1.25 2 -2 18 1.41 0.99 2 -2 20 -0.29 0.81 -2 -3 19 34.57 3.37 -2 -3 17 114.66 6 -2 3 17 107.71 4.57 -2 3 15 0.35 0.47 -2 -3 15 1.21 0.93 -2 -3 13 621.31 15.83 -2 3 13 595.65 14.17 -2 -3 11 232 7.68 -2 3 11 232.09 6.84 2 3 -11 223.65 4.51 2 3 -9 1622.47 29.04 -2 -3 9 1614.95 32.4 -2 3 9 1623.85 31.65 -2 -3 7 316.77 6.69 -2 -3 7 304.25 8.08 -2 3 7 288.02 7.69 -2 -3 5 91.7 3.32 -2 3 5 94.59 3.32 -2 -3 5 100.26 2.38 2 3 -3 223.56 5.3 -2 3 3 226.19 5.47 -2 3 3 221.22 5.59 2 -3 -3 228 5.24 2 -3 -1 1063.45 20.51 -2 3 1 1118.27 20.83 2 3 -1 1049.54 19.97 -2 3 1 1113.87 20.89 2 -3 -1 1083.51 20.45 -2 3 -1 413.11 8.35 2 -3 1 373.75 7.69 2 3 1 386.43 8.03 2 -3 1 375.75 7.89 -2 3 -1 397.64 7.94 -2 3 -3 488.75 9.89 -2 3 -3 471.25 10.2 2 3 3 486.33 10.22 2 -3 3 478.75 9.08 2 -3 3 479.01 9.84 2 -3 3 456.4 10.07 2 -3 5 305.46 6.9 2 -3 5 291.7 7.43 -2 3 -5 301.18 7.47 2 3 7 77.89 3.14 -2 3 -7 73.31 3.24 2 -3 7 76.9 3.35 -2 3 -9 118.37 4.7 2 -3 9 120.69 4.81 2 3 9 117.65 4.29 2 3 11 384.61 9.83 2 -3 11 362.95 10.59 2 -3 13 281.45 9.26 2 3 13 279.95 8.01 2 -3 15 72.87 4.5 2 3 15 72.09 3.51 2 -3 17 23.59 2.69 2 -3 19 23.44 2.76 -2 -4 20 15.75 2.35 -2 -4 18 62.54 4.44 -2 4 18 53.89 3.32 -2 -4 16 -0.02 0.71 -2 4 16 -0.09 0.58 -2 4 14 1.41 0.64 -2 -4 14 1.35 0.78 -2 -4 12 186.14 6.91 -2 4 12 171.53 6.13 -2 4 10 41.4 2.58 -2 -4 10 44.09 2.91 -2 -4 8 46.79 2.69 -2 -4 8 48.21 1.75 -2 4 8 46.16 2.6 -2 4 6 18.68 1.51 -2 -4 6 19.66 1.56 -2 -4 6 22.09 0.91 -2 4 4 93.04 3.37 2 -4 -2 189.69 4.6 2 4 -2 189.67 3.79 -2 4 2 184.49 4.89 -2 4 2 191.4 5.12 -2 4 0 177.31 4.53 -2 4 0 181.98 4.59 2 -4 0 171.35 4.12 2 -4 0 173.84 4.16 -2 4 -2 28.4 1.26 -2 4 -2 29.1 1.4 2 -4 2 27.8 1.23 -2 4 -2 25.3 1.43 2 -4 2 26.97 1.08 2 -4 4 7.82 0.7 -2 4 -4 8.18 0.86 2 -4 6 416.45 8.94 2 4 6 406.7 9.97 -2 4 -6 404.66 9.67 2 -4 6 384.88 9.75 2 -4 8 104.51 4.32 -2 4 -8 115.42 4.35 2 4 8 110.86 4.29 2 4 10 11.77 1.41 -2 4 -10 12.07 1.47 2 -4 10 10.93 1.52 2 -4 12 37.01 2.89 2 4 12 35.37 2.55 2 4 14 2.04 0.73 2 -4 14 1.7 0.92 2 -4 16 54.75 3.99 2 4 16 52.57 3.16 2 -4 18 4.73 1.39 -2 5 19 2.37 0.79 -2 -5 19 0.75 0.87 -2 5 17 40.06 2.97 -2 -5 17 35.91 3.31 -2 5 15 10.74 1.56 -2 -5 15 9.82 1.72 -2 5 13 3.24 0.84 -2 -5 13 6.28 1.37 -2 5 11 133.6 5.35 -2 -5 11 126.9 5.51 -2 -5 9 338.17 7.19 -2 -5 9 331.89 9.44 -2 5 9 319.06 9.27 -2 -5 7 173.28 3.95 -2 5 7 178.1 5.9 -2 5 5 543.08 12.8 2 5 -5 571.24 10.41 -2 -5 5 544.43 10.23 2 5 -3 245.97 5.03 -2 5 3 267.85 6.62 -2 5 3 264.74 6.91 -2 5 1 14.19 1.14 -2 5 1 13.64 1.05 2 5 -1 12.81 0.73 -2 5 -1 20.63 1.33 -2 5 -1 18.6 1.2 2 -5 1 17.55 0.97 2 -5 1 19.29 1 2 -5 3 139.92 3.59 -2 5 -3 141.76 3.68 2 5 3 130.15 4.54 -2 5 -3 133.11 4.16 2 -5 5 17.23 1.05 2 5 5 16.21 1.59 -2 5 -5 18.74 1.39 2 -5 7 152.65 5.24 -2 5 -7 149.43 4.89 2 5 7 138.7 5.23 -2 5 -9 0.26 0.42 2 5 9 0.58 0.58 2 -5 9 0.62 0.48 -2 5 -11 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32.49 2.9 -20 4 4 36.26 3.77 -20 4 2 10.78 2.11 -20 -4 2 8.3 1.65 -20 -4 0 12.62 2.06 -20 4 0 13.28 2.45 -20 -4 -2 0.84 0.86 -20 4 -2 -0.3 1.16 -20 -4 -4 10.77 2.11 -20 5 13 29.1 3.32 -20 5 11 2.27 1.09 -20 5 9 36.05 3.8 -20 5 7 56.56 4.75 -20 5 5 8.05 1.86 -20 5 3 17.51 2.7 -20 -5 3 16.15 2.07 -20 5 1 -0.26 0.94 -20 -5 1 0.24 0.74 -20 -5 -1 2.37 0.99 -20 5 -1 2.73 1.36 -20 -5 -3 5.74 1.53 -20 -5 -5 3.01 1.11 -20 6 12 46.73 4.29 -20 6 10 8.04 1.83 -20 6 8 15.16 2.61 -20 6 6 38.33 4.01 -20 6 4 29.33 3.51 -20 6 2 33.59 3.72 -20 -6 0 4.64 1.35 -20 6 0 8.51 1.96 -20 -6 -2 4.57 1.41 -20 -6 -4 9.89 1.93 -20 7 9 -0.1 1.11 -20 7 7 0.53 1.06 -20 7 5 7.93 1.88 -20 7 3 0.8 1.08 -21 0 15 0.03 0.87 -21 0 13 -1.02 0.84 -21 0 11 -0.39 0.85 -21 0 9 -0.78 0.78 -21 0 7 0.01 0.77 -21 0 5 0.78 0.93 -21 0 3 0.15 0.74 -21 0 1 -1.35 1.06 -21 0 -1 -0.49 1.06 -21 0 -3 -0.58 0.88 -21 1 16 15.25 2.15 -21 1 14 51.29 4 -21 -1 12 15.61 2.01 -21 1 12 15.52 2.24 -21 -1 10 4.37 1.2 -21 1 10 6.14 1.51 -21 -1 8 1.53 0.91 -21 1 8 1.85 1.09 -21 1 6 15.96 2.34 -21 -1 6 11.47 1.96 -21 -1 4 83.62 5.21 -21 1 4 88.84 5.57 -21 -1 2 33.97 3.39 -21 1 2 30.81 3.41 -21 -1 0 -0.87 0.79 -21 1 0 -1.18 1.27 -21 -1 -2 44.43 4.16 -21 1 -2 39.25 3.95 -21 2 17 4.4 1.33 -21 2 15 12.17 2.05 -21 2 13 59.13 4.48 -21 -2 11 31.62 2.73 -21 2 11 29.2 3.17 -21 -2 9 25.14 2.48 -21 2 9 17.99 2.48 -21 2 7 3.78 1.23 -21 -2 7 7.71 1.52 -21 -2 5 46.14 3.65 -21 2 5 35.33 3.63 -21 -2 3 56.72 4.26 -21 2 3 52 4.4 -21 -2 1 21.88 2.7 -21 2 1 21.4 2.92 -21 -2 -1 1.98 0.85 -21 2 -1 1.69 1.01 -21 -2 -3 79.06 5.5 -21 3 16 -0.57 1.01 -21 3 14 32.6 3.43 -21 3 12 0.46 0.81 -21 3 10 4.83 1.61 -21 3 8 2.74 1.32 -21 -3 8 2.31 0.97 -21 3 6 4.67 1.46 -21 -3 6 5.12 1.3 -21 3 4 2.88 1.22 -21 -3 4 2.79 1.19 -21 -3 2 3.72 1.31 -21 3 2 3.08 1.46 -21 -3 0 4.71 1.34 -21 3 0 4.16 1.4 -21 -3 -2 2.6 1.25 -21 3 -2 0.25 1.02 -21 4 13 32.81 3.56 -21 4 11 13.47 2.33 -21 4 9 95.33 6.18 -21 4 7 29.43 3.41 -21 4 5 30.06 3.47 -21 -4 5 34.58 3.02 -21 -4 3 54.93 3.98 -21 4 3 50.44 4.5 -21 -4 1 10.4 1.9 -21 4 1 11.8 2.38 -21 -4 -1 -0.23 0.8 -21 4 -1 0.15 1.02 -21 -4 -3 42.33 3.93 -21 5 12 45.63 4.31 -21 5 10 0.79 0.93 -21 5 8 55.02 4.73 -21 5 6 30.57 3.47 -21 5 4 14.27 2.39 -21 5 2 1.05 1.11 -21 -5 2 1.91 0.88 -21 -5 0 10.33 1.84 -21 -5 -2 8.27 1.73 -21 6 9 17.07 2.89 -21 6 7 2.34 1.43 -21 6 5 4.76 1.76 -21 6 3 10.54 2.29 -21 -6 -3 -0.2 0.81 -22 0 14 63.25 4.27 -22 0 12 22.73 2.63 -22 0 10 54.73 4.15 -22 0 8 1.92 0.95 -22 0 6 30.54 3.12 -22 0 4 0.82 0.97 -22 0 2 9.69 1.98 -22 0 0 5.53 1.61 -22 1 15 15.17 2.18 -22 1 13 6.31 1.6 -22 -1 11 9.94 1.67 -22 1 11 6.9 1.59 -22 -1 9 23.92 2.63 -22 1 9 26.85 2.95 -22 1 7 0.14 0.83 -22 -1 7 -0.61 1.02 -22 1 5 -0.68 0.82 -22 -1 5 1.32 1.04 -22 -1 3 10.34 1.93 -22 1 3 7.99 1.78 -22 -1 1 -0.47 0.9 -22 1 1 0.77 0.79 -22 -1 -1 -1.09 1.22 -22 1 -1 -0.03 1.06 -22 2 16 1.38 0.93 -22 2 14 20.86 2.66 -22 2 12 8.29 1.83 -22 -2 10 -0.09 0.63 -22 2 10 -0.06 0.72 -22 2 8 0.58 0.94 -22 -2 8 1.13 0.76 -22 -2 6 36.24 3.27 -22 2 6 32.91 3.51 -22 2 4 10.14 2.01 -22 -2 4 11.18 1.83 -22 -2 2 7.6 1.66 -22 2 2 9.46 2.1 -22 -2 0 9.27 1.94 -22 2 0 7.16 1.82 -22 -2 -2 2.87 1.2 -22 3 13 12.67 2.25 -22 3 11 70.74 5.2 -22 3 9 10.93 2.18 -22 3 7 13.68 2.47 -22 -3 7 18.8 2.21 -22 -3 5 118.9 5.96 -22 3 5 108.62 6.63 -22 -3 3 57.04 4.26 -22 3 3 54.83 4.68 -22 -3 1 13.22 2.17 -22 3 1 14.45 2.49 -22 -3 -1 26.73 3.1 -22 4 12 8.4 1.93 -22 4 10 14.53 2.51 -22 4 8 0.16 1.04 -22 4 6 11.56 2.19 -22 4 4 16.73 2.99 -22 -4 4 12.17 1.92 -22 -4 2 2.45 1.07 -22 4 2 -2.02 1.39 -22 -4 0 4.38 1.3 -22 -4 -2 12.53 2.17 -22 5 7 6.91 1.83 -22 -5 1 3.77 1.25 -22 -5 -1 8.47 1.7 -23 0 13 0.09 0.7 -23 0 11 0.39 0.88 -23 0 9 0.52 0.79 -23 0 7 -1.65 1.06 -23 0 5 1.98 1.23 -23 0 3 -0.61 0.89 -23 0 1 -0.22 0.87 -23 1 14 22.55 2.74 -23 1 12 18.22 2.47 -23 -1 10 57.65 4.07 -23 1 10 60.01 4.53 -23 1 8 -1.16 1.11 -23 -1 8 -0.99 0.98 -23 1 6 9.96 1.97 -23 -1 6 12.45 2.09 -23 -1 4 0.24 0.71 -23 1 4 1.58 1.19 -23 -1 2 5.62 1.6 -23 1 2 8.49 1.91 -23 -1 0 22.3 2.97 -23 2 13 2.83 1.28 -23 2 11 31.43 3.39 -23 2 9 15.88 2.46 -23 -2 9 18.04 2.28 -23 2 7 -0.91 1.25 -23 -2 7 3.54 1.1 -23 -2 5 59.93 4.37 -23 2 5 65.23 4.97 -23 -2 3 9.43 1.9 -23 2 3 7.44 1.94 -23 -2 1 0.11 0.86 -23 3 10 -0.06 0.94 -23 3 8 5.46 1.66 -23 3 6 6.68 1.75 -23 -3 6 5.85 1.36 -23 -3 4 2.6 1.17 -23 -3 2 -2.08 1.2 -23 -3 0 3.12 1.17 -23 -4 3 27.26 2.83 -23 -4 1 8.9 1.79 -24 0 12 13.61 2.06 -24 0 10 57.57 4.32 -24 0 8 26.95 2.95 -24 0 6 25.75 2.99 -24 0 4 12.7 2.27 -24 1 13 13.69 2.17 -24 1 11 8.97 1.88 -24 -1 9 8.91 1.72 -24 1 9 9.95 1.99 -24 1 7 9.74 1.93 -24 -1 7 12.98 2.02 -24 -1 5 14.15 2.17 -24 1 5 12.67 2.35 -24 -1 3 1.23 0.84 -24 -2 6 3.34 1.21 -24 -2 4 -0.15 0.81 -24 -2 2 0.62 0.88 -24 -3 3 4.31 1.26 -25 -1 8 8.52 1.72 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 O3 Ni1 O3 85.88(10) . 2_656 ? O3 Ni1 N1 97.28(7) . . ? O3 Ni1 N1 97.28(7) 2_656 2_656 ? O3 Ni1 N1 86.91(7) 2_656 . ? O3 Ni1 N1 86.91(7) . 2_656 ? N2 Ni1 O3 88.98(7) . 2_656 ? N2 Ni1 O3 174.45(7) 2_656 2_656 ? N2 Ni1 O3 174.45(7) . . ? N2 Ni1 O3 88.98(7) 2_656 . ? N2 Ni1 N2 96.22(11) 2_656 . ? N2 Ni1 N1 95.84(7) 2_656 . ? N2 Ni1 N1 95.84(7) . 2_656 ? N2 Ni1 N1 80.32(7) . . ? N2 Ni1 N1 80.32(7) 2_656 2_656 ? N1 Ni1 N1 174.29(10) . 2_656 ? C8 O1 C5 122.62(19) . . ? Ni1 O3 H3A 121.4 . . ? Ni1 O3 H3B 122.2 . . ? H3A O3 H3B 104.5 . . ? C12 N2 Ni1 114.06(15) . . ? C16 N2 Ni1 126.73(16) . . ? C16 N2 C12 118.9(2) . . ? C7 N1 Ni1 140.28(15) . . ? C7 N1 C11 104.86(18) . . ? C11 N1 Ni1 107.89(14) . . ? C2 C1 H1 119.4 . . ? C2 C1 C6 121.1(2) . . ? C6 C1 H1 119.4 . . ? C1 C2 H2 119.7 . . ? C1 C2 C3 120.6(2) . . ? C3 C2 H2 119.7 . . ? C2 C3 H3 120.2 . . ? C4 C3 C2 119.7(3) . . ? C4 C3 H3 120.2 . . ? C3 C4 H4 120.2 . . ? C5 C4 C3 119.7(3) . . ? C5 C4 H4 120.2 . . ? O1 C5 C6 122.1(2) . . ? C4 C5 O1 116.1(2) . . ? C4 C5 C6 121.7(2) . . ? C1 C6 C7 126.3(2) . . ? C5 C6 C1 117.0(2) . . ? C5 C6 C7 116.7(2) . . ? N1 C7 C6 129.94(19) . . ? N1 C7 C9 110.79(19) . . ? C9 C7 C6 119.2(2) . . ? O1 C8 C9 116.3(2) . . ? O2 C8 O1 115.4(2) . . ? O2 C8 C9 128.3(2) . . ? C7 C9 C8 122.2(2) . . ? C10 C9 C7 106.87(19) . . ? C10 C9 C8 130.9(2) . . ? C9 C10 H10 127.4 . . ? C11 C10 C9 105.15(19) . . ? C11 C10 H10 127.4 . . ? N1 C11 C12 118.55(19) . . ? C10 C11 N1 112.3(2) . . ? C10 C11 C12 129.0(2) . . ? N2 C12 C11 115.59(19) . . ? N2 C12 C13 121.2(2) . . ? C13 C12 C11 123.2(2) . . ? C12 C13 H13 120.4 . . ? C14 C13 C12 119.1(2) . . ? C14 C13 H13 120.4 . . ? C13 C14 H14 120.3 . . ? C13 C14 C15 119.3(2) . . ? C15 C14 H14 120.3 . . ? C14 C15 H15 120.7 . . ? C16 C15 C14 118.6(2) . . ? C16 C15 H15 120.7 . . ? N2 C16 C15 122.9(2) . . ? N2 C16 H16 118.6 . . ? C15 C16 H16 118.6 . . ? C18 N3 C17 119.7(5) . . ? C19 N3 C17 117.0(5) . . ? C19 N3 C18 122.9(4) . . ? N3 C17 H17A 109.5 . . ? N3 C17 H17B 109.5 . . ? N3 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N3 C18 H18A 109.5 . . ? N3 C18 H18B 109.5 . . ? N3 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O4 C19 N3 122.6(4) . . ? O4 C19 H19 118.7 . . ? N3 C19 H19 118.7 . . ? 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 Ni1 O3 2.0920(17) 2_656 ? Ni1 O3 2.0920(17) . ? Ni1 N2 2.0767(19) 2_656 ? Ni1 N2 2.0767(19) . ? Ni1 N1 2.1342(18) . ? Ni1 N1 2.1342(18) 2_656 ? O1 C5 1.387(3) . ? O1 C8 1.382(3) . ? O2 C8 1.219(3) . ? O3 H3A 0.8500 . ? O3 H3B 0.8502 . ? N2 C12 1.347(3) . ? N2 C16 1.338(3) . ? N1 C7 1.346(3) . ? N1 C11 1.394(3) . ? C1 H1 0.9300 . ? C1 C2 1.370(4) . ? C1 C6 1.404(3) . ? C2 H2 0.9300 . ? C2 C3 1.386(4) . ? C3 H3 0.9300 . ? C3 C4 1.381(4) . ? C4 H4 0.9300 . ? C4 C5 1.381(4) . ? C5 C6 1.401(3) . ? C6 C7 1.441(3) . ? C7 C9 1.415(3) . ? C8 C9 1.421(3) . ? C9 C10 1.401(3) . ? C10 H10 0.9300 . ? C10 C11 1.377(3) . ? C11 C12 1.458(3) . ? C12 C13 1.394(3) . ? C13 H13 0.9300 . ? C13 C14 1.380(4) . ? C14 H14 0.9300 . ? C14 C15 1.383(4) . ? C15 H15 0.9300 . ? C15 C16 1.376(4) . ? C16 H16 0.9300 . ? O4 C19 1.229(5) . ? N3 C17 1.446(7) . ? N3 C18 1.418(6) . ? N3 C19 1.299(4) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19 0.9300 . ? 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 Ni1 N2 C12 C11 4.5(3) . . . . ? Ni1 N2 C12 C13 -174.30(19) . . . . ? Ni1 N2 C16 C15 173.3(2) . . . . ? Ni1 N1 C7 C6 38.6(4) . . . . ? Ni1 N1 C7 C9 -143.6(2) . . . . ? Ni1 N1 C11 C10 156.80(16) . . . . ? Ni1 N1 C11 C12 -19.7(2) . . . . ? O1 C5 C6 C1 175.3(2) . . . . ? O1 C5 C6 C7 -3.4(4) . . . . ? O1 C8 C9 C7 -2.8(3) . . . . ? O1 C8 C9 C10 174.7(2) . . . . ? O2 C8 C9 C7 177.8(2) . . . . ? O2 C8 C9 C10 -4.7(5) . . . . ? N2 C12 C13 C14 0.3(4) . . . . ? N1 C7 C9 C8 176.5(2) . . . . ? N1 C7 C9 C10 -1.5(3) . . . . ? N1 C11 C12 N2 11.1(3) . . . . ? N1 C11 C12 C13 -170.1(2) . . . . ? C1 C2 C3 C4 -0.8(5) . . . . ? C1 C6 C7 N1 7.5(4) . . . . ? C1 C6 C7 C9 -170.1(2) . . . . ? C2 C1 C6 C5 3.4(4) . . . . ? C2 C1 C6 C7 -178.0(2) . . . . ? C2 C3 C4 C5 0.4(5) . . . . ? C3 C4 C5 O1 -177.2(3) . . . . ? C3 C4 C5 C6 2.0(5) . . . . ? C4 C5 C6 C1 -3.8(4) . . . . ? C4 C5 C6 C7 177.5(3) . . . . ? C5 O1 C8 O2 -172.3(2) . . . . ? C5 O1 C8 C9 8.2(3) . . . . ? C5 C6 C7 N1 -174.0(2) . . . . ? C5 C6 C7 C9 8.4(3) . . . . ? C6 C1 C2 C3 -1.2(4) . . . . ? C6 C7 C9 C8 -5.5(3) . . . . ? C6 C7 C9 C10 176.5(2) . . . . ? C7 N1 C11 C10 -0.4(3) . . . . ? C7 N1 C11 C12 -176.9(2) . . . . ? C7 C9 C10 C11 1.2(3) . . . . ? C8 O1 C5 C4 173.9(2) . . . . ? C8 O1 C5 C6 -5.2(4) . . . . ? C8 C9 C10 C11 -176.6(2) . . . . ? C9 C10 C11 N1 -0.5(3) . . . . ? C9 C10 C11 C12 175.5(2) . . . . ? C10 C11 C12 N2 -164.7(2) . . . . ? C10 C11 C12 C13 14.0(4) . . . . ? C11 N1 C7 C6 -176.6(2) . . . . ? C11 N1 C7 C9 1.2(2) . . . . ? C11 C12 C13 C14 -178.4(2) . . . . ? C12 N2 C16 C15 0.0(4) . . . . ? C12 C13 C14 C15 -0.1(4) . . . . ? C13 C14 C15 C16 -0.1(4) . . . . ? C14 C15 C16 N2 0.2(4) . . . . ? C16 N2 C12 C11 178.6(2) . . . . ? C16 N2 C12 C13 -0.2(3) . . . . ? C17 N3 C19 O4 -175.0(5) . . . . ? C18 N3 C19 O4 -3.0(7) . . . . ?