#------------------------------------------------------------------------------ #$Date: 2017-02-04 16:11:15 +0200 (Sat, 04 Feb 2017) $ #$Revision: 191715 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/05/58/7055867.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_7055867 loop_ _publ_author_name 'Andrusenko, Elena V.' 'Kabin, Evgeniy V.' 'Novikov, Alexander S.' 'Bokach, Nadezhda A.' 'Starova, Galina L.' 'Kukushkin, Vadim Yu.' _publ_section_title ; Metal-mediated generation of triazapentadienate-terminated di- and trinuclear \m2-pyrazolate NiII species and control of their nuclearity ; _journal_issue 1 _journal_name_full 'New J. Chem.' _journal_page_first 316 _journal_paper_doi 10.1039/C6NJ02962K _journal_volume 41 _journal_year 2017 _chemical_formula_moiety '2(C38 H38 N10 Ni2 O4)' _chemical_formula_sum 'C76 H76 N20 Ni4 O8' _chemical_formula_weight 1632.40 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2015-12-02 _audit_creation_method ; Olex2 1.2 (compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103) ; _audit_update_record ; 2015-12-04 deposited with the CCDC. 2016-11-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.3458(14) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.83295(18) _cell_length_b 39.2516(5) _cell_length_c 16.3620(3) _cell_measurement_reflns_used 22589 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 76.0250 _cell_measurement_theta_min 3.5270 _cell_volume 7498.7(2) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution ; Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008; Palatinus et al., 2012) ; _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 10.3829 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -44.00 23.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - -40.3787 38.0000 -90.0000 67 #__ type_ start__ end____ width___ exp.time_ 2 omega -113.00 -39.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - -40.3787 -178.0000 -30.0000 74 #__ type_ start__ end____ width___ exp.time_ 3 omega -116.00 -22.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - -40.3787 -38.0000 120.0000 94 #__ type_ start__ end____ width___ exp.time_ 4 omega 58.00 87.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - 40.3787 -178.0000 60.0000 29 #__ type_ start__ end____ width___ exp.time_ 5 omega 146.00 177.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 45.0000 -30.0000 31 #__ type_ start__ end____ width___ exp.time_ 6 omega 73.00 107.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -95.0000 150.0000 34 #__ type_ start__ end____ width___ exp.time_ 7 omega 93.00 119.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 30.0000 60.0000 26 #__ type_ start__ end____ width___ exp.time_ 8 omega 40.00 100.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -49.0000 15.6305 60 #__ type_ start__ end____ width___ exp.time_ 9 omega 85.00 120.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 45.0000 -30.0000 35 #__ type_ start__ end____ width___ exp.time_ 10 omega 42.00 91.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -30.0000 60.0000 49 #__ type_ start__ end____ width___ exp.time_ 11 omega 123.00 162.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 61.0000 0.0000 39 #__ type_ start__ end____ width___ exp.time_ 12 omega 38.00 64.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -95.0000 150.0000 26 #__ type_ start__ end____ width___ exp.time_ 13 omega 39.00 74.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -30.0000 0.0000 35 #__ type_ start__ end____ width___ exp.time_ 14 omega 47.00 73.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -61.0000 -60.0000 26 #__ type_ start__ end____ width___ exp.time_ 15 omega 74.00 108.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -95.0000 -60.0000 34 #__ type_ start__ end____ width___ exp.time_ 16 omega 62.00 92.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -45.0000 -150.0000 30 #__ type_ start__ end____ width___ exp.time_ 17 omega 31.00 57.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -95.0000 -60.0000 26 #__ type_ start__ end____ width___ exp.time_ 18 omega 30.00 70.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -95.0000 -90.0000 40 #__ type_ start__ end____ width___ exp.time_ 19 omega 46.00 72.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -112.0000 30.0000 26 #__ type_ start__ end____ width___ exp.time_ 20 omega 77.00 113.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -112.0000 30.0000 36 #__ type_ start__ end____ width___ exp.time_ 21 omega 37.00 89.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -22.0000 85.8885 52 #__ type_ start__ end____ width___ exp.time_ 22 omega 38.00 85.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -45.0000 -60.0000 47 #__ type_ start__ end____ width___ exp.time_ 23 omega 103.00 132.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 178.0000 -30.0000 29 #__ type_ start__ end____ width___ exp.time_ 24 omega 108.00 134.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 30.0000 0.0000 26 #__ type_ start__ end____ width___ exp.time_ 25 omega 137.00 164.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 30.0000 0.0000 27 #__ type_ start__ end____ width___ exp.time_ 26 omega 90.00 127.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 77.0000 -180.0000 37 #__ type_ start__ end____ width___ exp.time_ 27 omega 62.00 88.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -30.0000 150.0000 26 #__ type_ start__ end____ width___ exp.time_ 28 omega 124.00 150.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 112.0000 -150.0000 26 #__ type_ start__ end____ width___ exp.time_ 29 omega 32.00 83.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -17.0000 -101.0673 51 #__ type_ start__ end____ width___ exp.time_ 30 omega 143.00 173.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 30.0000 60.0000 30 #__ type_ start__ end____ width___ exp.time_ 31 omega 108.00 135.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -61.0000 120.0000 27 #__ type_ start__ end____ width___ exp.time_ 32 omega 72.00 98.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -45.0000 -30.0000 26 #__ type_ start__ end____ width___ exp.time_ 33 omega 111.00 136.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 112.0000 -180.0000 25 #__ type_ start__ end____ width___ exp.time_ 34 omega 57.00 82.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -61.0000 120.0000 25 #__ type_ start__ end____ width___ exp.time_ 35 omega -48.00 -22.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - -40.3787 38.0000 -180.0000 26 #__ type_ start__ end____ width___ exp.time_ 36 omega 11.00 36.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - -40.3787 38.0000 -180.0000 25 #__ type_ start__ end____ width___ exp.time_ 37 omega -114.00 -86.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - -40.3787 -38.0000 90.0000 28 #__ type_ start__ end____ width___ exp.time_ 38 omega -78.00 -15.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - -40.3787 -38.0000 -30.0000 63 #__ type_ start__ end____ width___ exp.time_ 39 omega -67.00 -41.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - -40.3787 -57.0000 -180.0000 26 #__ type_ start__ end____ width___ exp.time_ 40 omega 55.00 126.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - 40.3787 -178.0000 30.0000 71 #__ type_ start__ end____ width___ exp.time_ 41 omega 87.00 113.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -112.0000 -120.0000 26 #__ type_ start__ end____ width___ exp.time_ 42 omega 38.00 73.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -112.0000 -120.0000 35 #__ type_ start__ end____ width___ exp.time_ 43 omega 71.00 97.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -57.0000 64.3313 26 #__ type_ start__ end____ width___ exp.time_ 44 omega 125.00 175.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 112.0000 -120.0000 50 #__ type_ start__ end____ width___ exp.time_ 45 omega 97.00 124.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 45.0000 -120.0000 27 #__ type_ start__ end____ width___ exp.time_ 46 omega 130.00 157.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 45.0000 -120.0000 27 #__ type_ start__ end____ width___ exp.time_ 47 omega 84.00 123.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 61.0000 30.0000 39 #__ type_ start__ end____ width___ exp.time_ 48 omega 103.00 129.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 15.0000 -30.0000 26 #__ type_ start__ end____ width___ exp.time_ 49 omega 40.00 66.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -112.0000 -60.0000 26 #__ type_ start__ end____ width___ exp.time_ 50 omega 74.00 105.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -95.0000 60.0000 31 #__ type_ start__ end____ width___ exp.time_ 51 omega 47.00 79.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -30.0000 120.0000 32 #__ type_ start__ end____ width___ exp.time_ 52 omega 60.00 87.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -45.0000 120.0000 27 #__ type_ start__ end____ width___ exp.time_ 53 omega 33.00 62.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -15.0000 -180.0000 29 #__ type_ start__ end____ width___ exp.time_ 54 omega 79.00 105.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -112.0000 -60.0000 26 #__ type_ start__ end____ width___ exp.time_ 55 omega 106.00 132.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 30.0000 -30.0000 26 #__ type_ start__ end____ width___ exp.time_ 56 omega 91.00 149.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 45.0000 90.0000 58 #__ type_ start__ end____ width___ exp.time_ 57 omega 86.00 111.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 45.0000 30.0000 25 #__ type_ start__ end____ width___ exp.time_ 58 omega 86.00 112.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 61.0000 150.0000 26 #__ type_ start__ end____ width___ exp.time_ 59 omega 147.00 173.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 61.0000 150.0000 26 #__ type_ start__ end____ width___ exp.time_ 60 omega 83.00 121.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 30.0000 90.0000 38 #__ type_ start__ end____ width___ exp.time_ 61 omega 123.00 149.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 30.0000 90.0000 26 #__ type_ start__ end____ width___ exp.time_ 62 omega 62.00 87.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -112.0000 120.0000 25 #__ type_ start__ end____ width___ exp.time_ 63 omega 92.00 133.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 -77.0000 -180.0000 41 #__ type_ start__ end____ width___ exp.time_ 64 omega 87.00 112.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 30.0000 30.0000 25 #__ type_ start__ end____ width___ exp.time_ 65 omega 105.00 148.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 112.0000 150.0000 43 #__ type_ start__ end____ width___ exp.time_ 66 omega 144.00 172.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 45.0000 -60.0000 28 #__ type_ start__ end____ width___ exp.time_ 67 omega 97.00 129.00 1.0000 15.0000 omega____ theta____ kappa____ phi______ frames - 113.0000 45.0000 -60.0000 32 ; _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0885369000 _diffrn_orient_matrix_UB_12 0.0249094000 _diffrn_orient_matrix_UB_13 0.0465271000 _diffrn_orient_matrix_UB_21 0.0025042000 _diffrn_orient_matrix_UB_22 0.0197289000 _diffrn_orient_matrix_UB_23 -0.0810764000 _diffrn_orient_matrix_UB_31 -0.0977305000 _diffrn_orient_matrix_UB_32 0.0230632000 _diffrn_orient_matrix_UB_33 0.0191552000 _diffrn_radiation_monochromator mirror _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_unetI/netI 0.0390 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_number 14876 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 72.495 _diffrn_reflns_theta_min 3.545 _diffrn_source 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.697 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.69553 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.446 _exptl_crystal_description prism _exptl_crystal_F_000 3392 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.11 _platon_squeeze_details ; ; _refine_diff_density_max 1.613 _refine_diff_density_min -0.419 _refine_diff_density_rms 0.065 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 981 _refine_ls_number_reflns 14876 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.0580 _refine_ls_R_factor_gt 0.0442 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+3.0578P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1091 _refine_ls_wR_factor_ref 0.1169 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11882 _reflns_number_total 14876 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL CF solution in P21/n CELL 1.54184 11.832951 39.251641 16.362046 90 99.3458 90 ZERR 4 0.000179 0.000524 0.000253 0 0.0014 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N Ni O UNIT 304 304 80 16 32 L.S. 4 PLAN 25 BOND MORE -1 BOND $H CONF fmap 2 acta OMIT -4 145 OMIT 0 1 1 OMIT 1 2 3 OMIT 2 3 0 OMIT 0 7 1 OMIT 1 6 1 OMIT -10 28 5 OMIT -12 24 5 REM REM REM WGHT 0.060300 3.057800 FVAR 4.29822 NI1 4 0.462114 0.685374 0.355265 11.00000 0.01991 0.01798 = 0.02926 0.00141 0.00016 -0.00311 NI2 4 0.704439 0.713093 0.345026 11.00000 0.01783 0.01979 = 0.02067 -0.00098 0.00042 -0.00262 O1 5 0.409513 0.587511 0.415279 11.00000 0.04712 0.02151 = 0.05621 0.00740 0.00193 -0.00644 O2 5 0.334700 0.679689 0.569494 11.00000 0.04927 0.03938 = 0.02709 0.00395 0.00531 -0.01258 O3 5 0.981812 0.651790 0.373964 11.00000 0.02368 0.04111 = 0.04606 0.00635 0.00065 0.00945 O4 5 0.910531 0.733232 0.562623 11.00000 0.04765 0.05739 = 0.02862 -0.00403 -0.00560 -0.01836 N1 3 0.374165 0.634032 0.491440 11.00000 0.02958 0.02864 = 0.03762 0.01049 -0.00531 -0.00851 N2 3 0.452156 0.638555 0.367648 11.00000 0.02681 0.02172 = 0.04339 0.00290 0.00327 -0.00047 AFIX 43 H2 2 0.477114 0.626418 0.330608 11.00000 -1.20000 AFIX 0 N3 3 0.409997 0.690955 0.454714 11.00000 0.03097 0.02366 = 0.02905 0.00320 0.00050 -0.00581 AFIX 43 H3 2 0.408515 0.711604 0.472085 11.00000 -1.20000 AFIX 0 N4 3 0.517806 0.679579 0.253546 11.00000 0.02203 0.01882 = 0.03197 -0.00205 -0.00361 -0.00204 N5 3 0.620581 0.693813 0.245920 11.00000 0.02347 0.01988 = 0.02434 -0.00050 -0.00113 0.00067 N6 3 0.477105 0.733487 0.347282 11.00000 0.01774 0.02263 = 0.02417 0.00056 0.00198 -0.00364 N7 3 0.586113 0.745597 0.349927 11.00000 0.01967 0.02191 = 0.02356 -0.00229 0.00288 -0.00388 N8 3 0.941518 0.691116 0.470243 11.00000 0.02269 0.03868 = 0.03007 0.00707 -0.00332 -0.00626 N9 3 0.821399 0.682370 0.341079 11.00000 0.02353 0.02520 = 0.02370 0.00101 -0.00022 -0.00066 AFIX 43 H9 2 0.815525 0.670314 0.296701 11.00000 -1.20000 AFIX 0 N10 3 0.781612 0.728298 0.445749 11.00000 0.02393 0.02643 = 0.02338 -0.00174 0.00122 -0.00442 AFIX 43 H10 2 0.751023 0.745342 0.466943 11.00000 -1.20000 AFIX 0 C1 1 0.361262 0.567994 0.476051 11.00000 0.08677 0.02854 = 0.05085 0.01268 -0.00725 -0.02312 AFIX 137 H1A 2 0.368874 0.544123 0.465388 11.00000 -1.50000 H1B 2 0.281671 0.573594 0.472722 11.00000 -1.50000 H1C 2 0.401168 0.573292 0.530436 11.00000 -1.50000 AFIX 0 C2 1 0.374998 0.667840 0.502435 11.00000 0.02580 0.03237 = 0.02814 0.00578 -0.00445 -0.00615 C3 1 0.412254 0.621775 0.425186 11.00000 0.02668 0.02127 = 0.04234 0.00747 -0.00641 -0.00271 C4 1 0.293025 0.655242 0.622774 11.00000 0.04923 0.04909 = 0.02824 0.00972 0.00297 -0.01668 AFIX 137 H4A 2 0.234510 0.641558 0.590978 11.00000 -1.50000 H4B 2 0.261754 0.666952 0.665528 11.00000 -1.50000 H4C 2 0.354961 0.640880 0.647423 11.00000 -1.50000 AFIX 0 C5 1 0.374612 0.640664 0.176249 11.00000 0.02771 0.02763 = 0.03715 -0.00755 -0.01133 0.00285 C6 1 0.483965 0.659830 0.186106 11.00000 0.03090 0.02123 = 0.03214 -0.00384 -0.00841 0.00005 C7 1 0.565457 0.661152 0.134642 11.00000 0.03860 0.02435 = 0.02580 -0.00384 -0.00424 -0.00189 AFIX 43 H7 2 0.563823 0.649883 0.084465 11.00000 -1.20000 AFIX 0 C8 1 0.650616 0.682874 0.173515 11.00000 0.03242 0.02001 = 0.02281 -0.00177 -0.00178 0.00323 C9 1 0.756943 0.693552 0.145223 11.00000 0.03392 0.02342 = 0.01987 0.00071 0.00008 0.00336 C10 1 0.912180 0.676384 0.396557 11.00000 0.02075 0.02732 = 0.03373 0.00760 0.00314 -0.00293 C11 1 1.089749 0.646125 0.427132 11.00000 0.02891 0.05616 = 0.06061 0.01115 -0.00442 0.01279 AFIX 137 H11A 2 1.136021 0.631077 0.400178 11.00000 -1.50000 H11B 2 1.076358 0.636056 0.478168 11.00000 -1.50000 H11C 2 1.128772 0.667467 0.438468 11.00000 -1.50000 AFIX 0 C12 1 0.876738 0.716648 0.489390 11.00000 0.02604 0.03529 = 0.02291 0.00265 0.00040 -0.01363 C13 1 1.024833 0.726059 0.606166 11.00000 0.05929 0.06740 = 0.03787 0.00110 -0.01938 -0.02568 AFIX 137 H13A 2 1.079855 0.731067 0.570717 11.00000 -1.50000 H13B 2 1.030234 0.702441 0.621547 11.00000 -1.50000 H13C 2 1.040074 0.739920 0.655056 11.00000 -1.50000 AFIX 0 C14 1 0.284592 0.756006 0.360984 11.00000 0.02386 0.02282 = 0.02686 0.00138 0.00338 -0.00070 C15 1 0.408199 0.759531 0.360465 11.00000 0.02339 0.02173 = 0.02394 0.00081 0.00291 0.00007 C16 1 0.473502 0.789065 0.372645 11.00000 0.02524 0.01926 = 0.03392 -0.00313 0.00700 -0.00179 AFIX 43 H16 2 0.448134 0.810806 0.383184 11.00000 -1.20000 AFIX 0 C17 1 0.584323 0.779416 0.365838 11.00000 0.02506 0.02099 = 0.02477 -0.00212 0.00519 -0.00457 C18 1 0.686429 0.801631 0.376018 11.00000 0.02512 0.01928 = 0.02727 -0.00092 0.00327 -0.00400 C19 1 0.695808 0.827970 0.434538 11.00000 0.03130 0.02467 = 0.03151 -0.00615 0.00754 -0.00420 AFIX 43 H19 2 0.638165 0.831079 0.466279 11.00000 -1.20000 AFIX 0 C20 1 0.790223 0.849481 0.445659 11.00000 0.03647 0.02346 = 0.03060 -0.00436 0.00017 -0.00770 AFIX 43 H20 2 0.795353 0.866940 0.484513 11.00000 -1.20000 AFIX 0 C21 1 0.876846 0.844962 0.398907 11.00000 0.02638 0.02010 = 0.03582 0.00330 -0.00232 -0.00794 AFIX 43 H21 2 0.940441 0.859227 0.406725 11.00000 -1.20000 AFIX 0 C22 1 0.868389 0.819033 0.340271 11.00000 0.02913 0.02628 = 0.03594 0.00268 0.00830 -0.00407 AFIX 43 H22 2 0.926138 0.816047 0.308568 11.00000 -1.20000 AFIX 0 C23 1 0.773374 0.797523 0.329015 11.00000 0.02880 0.02157 = 0.03082 -0.00301 0.00729 -0.00523 AFIX 43 H23 2 0.768097 0.780251 0.289669 11.00000 -1.20000 AFIX 0 C24 1 0.797095 0.727134 0.155040 11.00000 0.03307 0.02509 = 0.03081 -0.00382 0.00309 0.00515 AFIX 43 H24 2 0.755811 0.743123 0.180051 11.00000 -1.20000 AFIX 0 C25 1 0.897466 0.736875 0.128014 11.00000 0.03287 0.03079 = 0.03388 -0.00209 0.00347 -0.00110 AFIX 43 H25 2 0.922848 0.759283 0.134597 11.00000 -1.20000 AFIX 0 C26 1 0.960086 0.713067 0.091045 11.00000 0.03836 0.04009 = 0.03087 -0.00167 0.01047 0.00349 AFIX 43 H26 2 1.028011 0.719386 0.073499 11.00000 -1.20000 AFIX 0 C27 1 0.920476 0.679755 0.080489 11.00000 0.05503 0.03514 = 0.03007 -0.00152 0.01421 0.01361 AFIX 43 H27 2 0.962007 0.663860 0.055393 11.00000 -1.20000 AFIX 0 C28 1 0.820159 0.669988 0.106839 11.00000 0.05009 0.02397 = 0.02528 -0.00163 0.00910 0.00454 AFIX 43 H28 2 0.794457 0.647650 0.099053 11.00000 -1.20000 AFIX 0 C29 1 0.369675 0.606538 0.154332 11.00000 0.02964 0.02653 = 0.02795 -0.00494 0.00556 -0.00112 AFIX 43 H29 2 0.434979 0.595785 0.142161 11.00000 -1.20000 AFIX 0 C30 1 0.268630 0.588148 0.150268 11.00000 0.03635 0.02811 = 0.03493 -0.00652 0.00203 -0.00651 AFIX 43 H30 2 0.266322 0.565436 0.133890 11.00000 -1.20000 AFIX 0 C31 1 0.172368 0.603243 0.170224 11.00000 0.02461 0.05738 = 0.05201 -0.02071 -0.00300 -0.00841 AFIX 43 H31 2 0.106127 0.590574 0.170963 11.00000 -1.20000 AFIX 0 C32 1 0.175071 0.637555 0.189239 11.00000 0.01955 0.08423 = 0.13778 -0.07471 -0.00662 0.00712 AFIX 43 H32 2 0.109691 0.648215 0.201562 11.00000 -1.20000 AFIX 0 C33 1 0.275484 0.656293 0.190037 11.00000 0.02854 0.05120 = 0.13400 -0.05655 -0.01757 0.00749 AFIX 43 H33 2 0.275318 0.679618 0.200011 11.00000 -1.20000 AFIX 0 C34 1 0.229753 0.777079 0.410426 11.00000 0.02624 0.04059 = 0.04384 -0.01249 0.00158 0.00151 AFIX 43 H34 2 0.271839 0.793321 0.443839 11.00000 -1.20000 AFIX 0 C35 1 0.113233 0.774178 0.410522 11.00000 0.02903 0.05785 = 0.04544 -0.00922 0.00952 0.00981 AFIX 43 H35 2 0.077675 0.788414 0.444035 11.00000 -1.20000 AFIX 0 C36 1 0.049121 0.750111 0.360817 11.00000 0.02200 0.03872 = 0.04659 0.01248 0.00863 0.00111 AFIX 43 H36 2 -0.029327 0.748353 0.360497 11.00000 -1.20000 AFIX 0 C37 1 0.102540 0.728871 0.312014 11.00000 0.02546 0.03529 = 0.05149 -0.00121 -0.00151 -0.00707 AFIX 43 H37 2 0.060316 0.712510 0.279086 11.00000 -1.20000 AFIX 0 C38 1 0.219071 0.731872 0.311965 11.00000 0.02836 0.03606 = 0.04094 -0.00988 0.00643 -0.00101 AFIX 43 H38 2 0.254299 0.717497 0.278559 11.00000 -1.20000 AFIX 0 NI1A 4 0.572969 0.583562 0.733129 11.00000 0.02265 0.02090 = 0.02229 0.00570 0.00707 0.00050 NI2A 4 0.342158 0.557231 0.752714 11.00000 0.01732 0.02182 = 0.02262 0.00368 0.00333 0.00191 O1A 5 0.700126 0.597309 0.522282 11.00000 0.07127 0.04572 = 0.02832 -0.00220 0.02237 -0.02261 O2A 5 0.607205 0.683674 0.687538 11.00000 0.04257 0.02322 = 0.04837 0.01044 0.01576 0.00322 O3A 5 0.106298 0.537847 0.550331 11.00000 0.03798 0.04687 = 0.03235 -0.00490 -0.00842 0.00449 O4A 5 0.085929 0.626647 0.728735 11.00000 0.02761 0.03429 = 0.03281 0.00567 0.00407 0.01148 N1A 3 0.656518 0.639846 0.607648 11.00000 0.03357 0.02911 = 0.02662 0.00743 0.00302 -0.00527 N2A 3 0.617420 0.581586 0.630711 11.00000 0.03551 0.02744 = 0.02530 0.00253 0.00863 -0.00506 AFIX 43 H2A 2 0.612586 0.561992 0.606874 11.00000 -1.20000 AFIX 0 N3A 3 0.571798 0.630634 0.726693 11.00000 0.03057 0.02603 = 0.03086 0.00733 0.00889 0.00363 AFIX 43 H3A 2 0.540859 0.641147 0.763545 11.00000 -1.20000 AFIX 0 N4A 3 0.560030 0.535256 0.736797 11.00000 0.01837 0.02437 = 0.02313 0.00257 0.00693 0.00017 N5A 3 0.453736 0.523031 0.744196 11.00000 0.01929 0.02364 = 0.02404 0.00384 0.00464 0.00016 N6A 3 0.539390 0.584684 0.842846 11.00000 0.01543 0.01895 = 0.02735 0.00464 0.00702 0.00106 N7A 3 0.436505 0.571284 0.852640 11.00000 0.01784 0.02120 = 0.02461 0.00550 0.00603 0.00264 N8A 3 0.100570 0.582513 0.639051 11.00000 0.02381 0.03354 = 0.02719 0.00610 0.00253 0.00253 N9A 3 0.253067 0.542505 0.656124 11.00000 0.02513 0.02865 = 0.02644 0.00150 0.00472 0.00342 AFIX 43 H9A 2 0.278689 0.525159 0.632740 11.00000 -1.20000 AFIX 0 N10A 3 0.240596 0.592913 0.758028 11.00000 0.02146 0.02479 = 0.02462 0.00286 0.00232 0.00220 AFIX 43 H10A 2 0.258221 0.606931 0.798487 11.00000 -1.20000 AFIX 0 C1A 1 0.744689 0.623758 0.475806 11.00000 0.05856 0.05086 = 0.02705 0.00612 0.01370 -0.01794 AFIX 137 H1AA 2 0.778401 0.613763 0.431924 11.00000 -1.50000 H1AB 2 0.801809 0.636452 0.511733 11.00000 -1.50000 H1AC 2 0.683632 0.638732 0.452706 11.00000 -1.50000 AFIX 0 C2A 1 0.612412 0.649900 0.672771 11.00000 0.02463 0.02780 = 0.03277 0.01077 0.00323 0.00063 C3A 1 0.655625 0.606639 0.589921 11.00000 0.03393 0.04020 = 0.02008 0.00273 0.00421 -0.00860 C4A 1 0.657348 0.705912 0.633283 11.00000 0.04534 0.02810 = 0.05338 0.01473 0.01214 -0.00367 AFIX 137 H4AA 2 0.618134 0.703149 0.577536 11.00000 -1.50000 H4AB 2 0.736796 0.700295 0.635776 11.00000 -1.50000 H4AC 2 0.650548 0.729118 0.650363 11.00000 -1.50000 AFIX 0 C5A 1 0.752981 0.511657 0.727862 11.00000 0.02242 0.02607 = 0.02305 0.00532 0.00599 0.00301 C6A 1 0.629436 0.508458 0.728263 11.00000 0.02379 0.02312 = 0.02326 0.00246 0.00482 0.00250 C7A 1 0.566639 0.478568 0.729483 11.00000 0.02575 0.02155 = 0.03218 -0.00043 0.00478 0.00227 AFIX 43 H7A 2 0.592389 0.456427 0.724034 11.00000 -1.20000 AFIX 0 C8A 1 0.457555 0.488585 0.740513 11.00000 0.02357 0.02162 = 0.02433 0.00124 0.00357 0.00120 C9A 1 0.361780 0.466015 0.752245 11.00000 0.02287 0.02437 = 0.02857 0.00340 0.00166 -0.00163 C10A 1 0.155533 0.555099 0.618455 11.00000 0.02621 0.03539 = 0.02540 0.00445 0.00211 -0.00278 C11A 1 -0.006788 0.548666 0.511621 11.00000 0.04504 0.06385 = 0.04661 -0.00993 -0.01964 0.00990 AFIX 137 H11D 2 -0.035575 0.533244 0.467599 11.00000 -1.50000 H11E 2 -0.002514 0.571211 0.489583 11.00000 -1.50000 H11F 2 -0.057247 0.548716 0.552020 11.00000 -1.50000 AFIX 0 C12A 1 0.145114 0.599279 0.707369 11.00000 0.02127 0.02711 = 0.02816 0.00841 0.00776 0.00323 C13A 1 -0.021875 0.634162 0.677026 11.00000 0.03025 0.04973 = 0.04236 0.01062 0.00008 0.01755 AFIX 137 H13D 2 -0.009037 0.639088 0.621799 11.00000 -1.50000 H13E 2 -0.056449 0.653542 0.698892 11.00000 -1.50000 H13F 2 -0.071906 0.614857 0.675964 11.00000 -1.50000 AFIX 0 C14A 1 0.730183 0.595114 0.930957 11.00000 0.02209 0.01833 = 0.02878 -0.00255 0.00750 -0.00126 C15A 1 0.606973 0.586499 0.918112 11.00000 0.02061 0.01532 = 0.02615 0.00154 0.00589 0.00252 C16A 1 0.544836 0.574367 0.977419 11.00000 0.02252 0.02015 = 0.02235 0.00261 0.00516 0.00159 AFIX 43 H16A 2 0.569247 0.573117 1.034307 11.00000 -1.20000 AFIX 0 C17A 1 0.438704 0.564490 0.934151 11.00000 0.01811 0.01909 = 0.02317 0.00370 0.00543 0.00319 C18A 1 0.346648 0.545706 0.966309 11.00000 0.01951 0.02025 = 0.02435 0.00050 0.00814 0.00015 C19A 1 0.379084 0.522048 1.030132 11.00000 0.02338 0.02236 = 0.02277 0.00291 0.00758 0.00340 AFIX 43 H19A 2 0.456119 0.519340 1.052085 11.00000 -1.20000 AFIX 0 C20A 1 0.297672 0.502758 1.060621 11.00000 0.03301 0.01964 = 0.02590 0.00249 0.00933 0.00041 AFIX 43 H20A 2 0.320214 0.487056 1.102677 11.00000 -1.20000 AFIX 0 C21A 1 0.182191 0.506697 1.028756 11.00000 0.02992 0.02617 = 0.03235 -0.00182 0.01464 -0.00661 AFIX 43 H21A 2 0.127345 0.493756 1.049429 11.00000 -1.20000 AFIX 0 C22A 1 0.149484 0.530095 0.965860 11.00000 0.02038 0.03188 = 0.03581 0.00109 0.00779 -0.00290 AFIX 43 H22A 2 0.072319 0.532792 0.944280 11.00000 -1.20000 AFIX 0 C23A 1 0.231102 0.549568 0.934763 11.00000 0.02285 0.02689 = 0.02632 0.00364 0.00603 0.00191 AFIX 43 H23A 2 0.208212 0.565235 0.892686 11.00000 -1.20000 AFIX 0 C24A 1 0.275874 0.476271 0.796376 11.00000 0.02578 0.02459 = 0.03101 0.00406 0.00434 -0.00084 AFIX 43 H24A 2 0.276921 0.498198 0.818023 11.00000 -1.20000 AFIX 0 C25A 1 0.188757 0.453832 0.808088 11.00000 0.02755 0.03365 = 0.03505 0.00905 0.00778 -0.00200 AFIX 43 H25A 2 0.131332 0.460974 0.836811 11.00000 -1.20000 AFIX 0 C26A 1 0.187090 0.420884 0.777175 11.00000 0.03463 0.03526 = 0.03796 0.00857 0.00527 -0.01204 AFIX 43 H26A 2 0.128364 0.406066 0.784798 11.00000 -1.20000 AFIX 0 C27A 1 0.272942 0.410106 0.734983 11.00000 0.04806 0.02564 = 0.04037 -0.00275 0.00878 -0.00968 AFIX 43 H27A 2 0.273634 0.387799 0.715916 11.00000 -1.20000 AFIX 0 C28A 1 0.358618 0.432905 0.721158 11.00000 0.03558 0.02534 = 0.04184 -0.00121 0.01312 -0.00280 AFIX 43 H28A 2 0.414347 0.425876 0.690759 11.00000 -1.20000 AFIX 0 C29A 1 0.812113 0.484725 0.697953 11.00000 0.02847 0.03414 = 0.03775 -0.00598 0.00942 0.00361 AFIX 43 H29A 2 0.772245 0.465599 0.675492 11.00000 -1.20000 AFIX 0 C30A 1 0.930290 0.486428 0.701663 11.00000 0.02901 0.04252 = 0.04587 -0.00362 0.01165 0.01096 AFIX 43 H30A 2 0.968935 0.468375 0.681819 11.00000 -1.20000 AFIX 0 C31A 1 0.991049 0.514879 0.734773 11.00000 0.02199 0.04229 = 0.04971 0.01047 0.01397 0.00370 AFIX 43 H31A 2 1.070001 0.515980 0.737007 11.00000 -1.20000 AFIX 0 C32A 1 0.932720 0.541581 0.764412 11.00000 0.02302 0.03138 = 0.04439 0.00702 0.01023 -0.00282 AFIX 43 H32A 2 0.972774 0.560751 0.786400 11.00000 -1.20000 AFIX 0 C33A 1 0.815014 0.539953 0.761558 11.00000 0.02474 0.02679 = 0.03564 0.00259 0.01118 0.00075 AFIX 43 H33A 2 0.777064 0.557931 0.782346 11.00000 -1.20000 AFIX 0 C34A 1 0.800445 0.579828 0.997898 11.00000 0.02088 0.02528 = 0.03101 0.00162 0.00328 -0.00328 AFIX 43 H34A 2 0.767308 0.566458 1.034538 11.00000 -1.20000 AFIX 0 C35A 1 0.918148 0.584111 1.010968 11.00000 0.02343 0.03225 = 0.03952 0.00059 -0.00127 -0.00360 AFIX 43 H35A 2 0.962764 0.573940 1.056477 11.00000 -1.20000 AFIX 0 C36A 1 0.969580 0.603399 0.956798 11.00000 0.01976 0.02652 = 0.04838 -0.00687 0.00723 -0.00494 AFIX 43 H36A 2 1.048787 0.605837 0.964793 11.00000 -1.20000 AFIX 0 C37A 1 0.901491 0.619183 0.889974 11.00000 0.02904 0.02591 = 0.03851 -0.00407 0.01279 -0.00974 AFIX 43 H37A 2 0.935475 0.632290 0.853296 11.00000 -1.20000 AFIX 0 C38A 1 0.782781 0.615455 0.877751 11.00000 0.02533 0.02611 = 0.03067 0.00232 0.00665 -0.00301 AFIX 43 H38A 2 0.738080 0.626599 0.833790 11.00000 -1.20000 AFIX 0 HKLF 4 REM CF solution in P21/n REM R1 = 0.0442 for 11882 Fo > 4sig(Fo) and 0.0580 for all 14876 data REM 981 parameters refined using 0 restraints END WGHT 0.0603 3.0588 REM Highest difference peak 1.613, deepest hole -0.419, 1-sigma level 0.065 Q1 1 0.8753 0.7622 0.5879 11.00000 0.05 1.61 Q2 1 0.2765 0.6502 0.2401 11.00000 0.05 0.51 Q3 1 0.6999 0.5667 0.4989 11.00000 0.05 0.37 Q4 1 0.6631 0.7019 0.2756 11.00000 0.05 0.32 Q5 1 0.2676 0.5796 0.7393 11.00000 0.05 0.32 Q6 1 0.4790 0.5822 0.6924 11.00000 0.05 0.31 Q7 1 0.6097 0.4919 0.7322 11.00000 0.05 0.30 Q8 1 0.3262 0.7035 0.5816 11.00000 0.05 0.30 Q9 1 0.5654 0.5641 0.6972 11.00000 0.05 0.30 Q10 1 0.3555 0.6876 0.3349 11.00000 0.05 0.30 Q11 1 0.5204 0.4805 0.7300 11.00000 0.05 0.29 Q12 1 0.7827 0.7017 0.3433 11.00000 0.05 0.28 Q13 1 0.3668 0.5630 0.8218 11.00000 0.05 0.28 Q14 1 0.6465 0.7162 0.2611 11.00000 0.05 0.28 Q15 1 0.5828 0.5807 0.9545 11.00000 0.05 0.28 Q16 1 0.5599 0.6814 0.3875 11.00000 0.05 0.28 Q17 1 0.9024 0.7813 0.5468 11.00000 0.05 0.28 Q18 1 0.9706 0.6360 0.3162 11.00000 0.05 0.28 Q19 1 0.4202 0.5720 0.8777 11.00000 0.05 0.27 Q20 1 0.7786 0.4991 0.7214 11.00000 0.05 0.27 Q21 1 0.6789 0.7437 0.3384 11.00000 0.05 0.27 Q22 1 0.4981 0.6696 0.2993 11.00000 0.05 0.27 Q23 1 0.6341 0.7919 0.3652 11.00000 0.05 0.27 Q24 1 0.3609 0.5752 0.5308 11.00000 0.05 0.27 Q25 1 0.5446 0.5846 0.6595 11.00000 0.05 0.27 REM The information below was added by Olex2. REM REM R1 = 0.0442 for 11882 Fo > 4sig(Fo) and 0.0580 for all 14878 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.61, deepest hole -0.42 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0580 REM R1_gt = 0.0442 REM wR_ref = 0.1169 REM GOOF = 1.046 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 14878 REM Reflections_gt = 11882 REM Parameters = n/a REM Hole = -0.42 REM Peak = 1.61 REM Flack = n/a ; _cod_data_source_file c6nj02962k2.cif _cod_data_source_block eva_717 _cod_depositor_comments 'Adding full bibliography for 7055865--7055869.cif.' _cod_original_cell_volume 7498.68(19) _cod_database_code 7055867 _shelxl_version_number 2014/6 _chemical_oxdiff_formula '2(C38 H38 N10 Ni2 O4)' _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. ; _reflns_odcompleteness_completeness 94.82 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 80.95 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: N2(H2), N3(H3), N9(H9), N10(H10), C7(H7), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), N2A(H2A), N3A(H3A), N9A(H9A), N10A(H10A), C7A(H7A), C16A(H16A), C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C37A(H37A), C38A(H38A) 2.b Idealised Me refined as rotating group: C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C1A(H1AA,H1AB,H1AC), C4A(H4AA,H4AB,H4AC), C11A(H11D,H11E,H11F), C13A(H13D,H13E, H13F) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn Ni1 Ni 0.46211(3) 0.68537(2) 0.35527(3) 0.02281(10) Uani 1 1 d . Ni2 Ni 0.70444(3) 0.71309(2) 0.34503(2) 0.01973(9) Uani 1 1 d . O1 O 0.40951(19) 0.58751(5) 0.41528(14) 0.0423(5) Uani 1 1 d . O2 O 0.33470(19) 0.67969(5) 0.56949(12) 0.0387(5) Uani 1 1 d . O3 O 0.98181(16) 0.65179(5) 0.37396(13) 0.0375(4) Uani 1 1 d . O4 O 0.9105(2) 0.73323(6) 0.56262(13) 0.0459(5) Uani 1 1 d . N1 N 0.3742(2) 0.63403(6) 0.49144(15) 0.0331(5) Uani 1 1 d . N2 N 0.45216(19) 0.63855(5) 0.36765(15) 0.0309(5) Uani 1 1 d . H2 H 0.4771 0.6264 0.3306 0.037 Uiso 1 1 calc R N3 N 0.41000(19) 0.69096(5) 0.45471(13) 0.0284(4) Uani 1 1 d . H3 H 0.4085 0.7116 0.4721 0.034 Uiso 1 1 calc R N4 N 0.51781(17) 0.67958(5) 0.25355(13) 0.0252(4) Uani 1 1 d . N5 N 0.62058(17) 0.69381(5) 0.24592(12) 0.0231(4) Uani 1 1 d . N6 N 0.47710(16) 0.73349(5) 0.34728(12) 0.0217(4) Uani 1 1 d . N7 N 0.58611(17) 0.74560(5) 0.34993(12) 0.0218(4) Uani 1 1 d . N8 N 0.94152(19) 0.69112(6) 0.47024(14) 0.0313(5) Uani 1 1 d . N9 N 0.82140(17) 0.68237(5) 0.34108(12) 0.0246(4) Uani 1 1 d . H9 H 0.8155 0.6703 0.2967 0.030 Uiso 1 1 calc R N10 N 0.78161(18) 0.72830(5) 0.44575(12) 0.0249(4) Uani 1 1 d . H10 H 0.7510 0.7453 0.4669 0.030 Uiso 1 1 calc R C1 C 0.3613(4) 0.56799(8) 0.4761(2) 0.0574(10) Uani 1 1 d . H1A H 0.3689 0.5441 0.4654 0.086 Uiso 1 1 calc GR H1B H 0.2817 0.5736 0.4727 0.086 Uiso 1 1 calc GR H1C H 0.4012 0.5733 0.5304 0.086 Uiso 1 1 calc GR C2 C 0.3750(2) 0.66784(7) 0.50244(16) 0.0298(5) Uani 1 1 d . C3 C 0.4123(2) 0.62177(6) 0.42519(18) 0.0314(6) Uani 1 1 d . C4 C 0.2930(3) 0.65524(8) 0.62277(18) 0.0426(7) Uani 1 1 d . H4A H 0.2345 0.6416 0.5910 0.064 Uiso 1 1 calc GR H4B H 0.2618 0.6670 0.6655 0.064 Uiso 1 1 calc GR H4C H 0.3550 0.6409 0.6474 0.064 Uiso 1 1 calc GR C5 C 0.3746(2) 0.64066(7) 0.17625(17) 0.0327(6) Uani 1 1 d . C6 C 0.4840(2) 0.65983(6) 0.18611(16) 0.0296(5) Uani 1 1 d . C7 C 0.5655(2) 0.66115(6) 0.13464(16) 0.0306(5) Uani 1 1 d . H7 H 0.5638 0.6499 0.0845 0.037 Uiso 1 1 calc R C8 C 0.6506(2) 0.68287(6) 0.17351(15) 0.0258(5) Uani 1 1 d . C9 C 0.7569(2) 0.69355(6) 0.14522(14) 0.0262(5) Uani 1 1 d . C10 C 0.9122(2) 0.67638(6) 0.39656(16) 0.0274(5) Uani 1 1 d . C11 C 1.0897(3) 0.64612(9) 0.4271(2) 0.0499(8) Uani 1 1 d . H11A H 1.1360 0.6311 0.4002 0.075 Uiso 1 1 calc GR H11B H 1.0764 0.6361 0.4782 0.075 Uiso 1 1 calc GR H11C H 1.1288 0.6675 0.4385 0.075 Uiso 1 1 calc GR C12 C 0.8767(2) 0.71665(7) 0.48939(15) 0.0285(5) Uani 1 1 d . C13 C 1.0248(3) 0.72606(10) 0.6062(2) 0.0579(10) Uani 1 1 d . H13A H 1.0799 0.7311 0.5707 0.087 Uiso 1 1 calc GR H13B H 1.0302 0.7024 0.6215 0.087 Uiso 1 1 calc GR H13C H 1.0401 0.7399 0.6551 0.087 Uiso 1 1 calc GR C14 C 0.2846(2) 0.75601(6) 0.36098(15) 0.0246(5) Uani 1 1 d . C15 C 0.4082(2) 0.75953(6) 0.36046(14) 0.0231(4) Uani 1 1 d . C16 C 0.4735(2) 0.78906(6) 0.37265(16) 0.0259(5) Uani 1 1 d . H16 H 0.4481 0.8108 0.3832 0.031 Uiso 1 1 calc R C17 C 0.5843(2) 0.77942(6) 0.36584(14) 0.0235(5) Uani 1 1 d . C18 C 0.6864(2) 0.80163(6) 0.37602(15) 0.0240(5) Uani 1 1 d . C19 C 0.6958(2) 0.82797(6) 0.43454(16) 0.0289(5) Uani 1 1 d . H19 H 0.6382 0.8311 0.4663 0.035 Uiso 1 1 calc R C20 C 0.7902(2) 0.84948(6) 0.44566(16) 0.0308(5) Uani 1 1 d . H20 H 0.7954 0.8669 0.4845 0.037 Uiso 1 1 calc R C21 C 0.8768(2) 0.84496(6) 0.39891(16) 0.0283(5) Uani 1 1 d . H21 H 0.9404 0.8592 0.4067 0.034 Uiso 1 1 calc R C22 C 0.8684(2) 0.81903(6) 0.34027(17) 0.0301(5) Uani 1 1 d . H22 H 0.9261 0.8160 0.3086 0.036 Uiso 1 1 calc R C23 C 0.7734(2) 0.79752(6) 0.32902(16) 0.0268(5) Uani 1 1 d . H23 H 0.7681 0.7803 0.2897 0.032 Uiso 1 1 calc R C24 C 0.7971(2) 0.72713(6) 0.15504(16) 0.0299(5) Uani 1 1 d . H24 H 0.7558 0.7431 0.1801 0.036 Uiso 1 1 calc R C25 C 0.8975(2) 0.73688(7) 0.12801(17) 0.0327(5) Uani 1 1 d . H25 H 0.9228 0.7593 0.1346 0.039 Uiso 1 1 calc R C26 C 0.9601(3) 0.71307(7) 0.09105(17) 0.0359(6) Uani 1 1 d . H26 H 1.0280 0.7194 0.0735 0.043 Uiso 1 1 calc R C27 C 0.9205(3) 0.67975(7) 0.08049(17) 0.0393(6) Uani 1 1 d . H27 H 0.9620 0.6639 0.0554 0.047 Uiso 1 1 calc R C28 C 0.8202(3) 0.66999(6) 0.10684(16) 0.0328(6) Uani 1 1 d . H28 H 0.7945 0.6477 0.0991 0.039 Uiso 1 1 calc R C29 C 0.3697(2) 0.60654(6) 0.15433(15) 0.0279(5) Uani 1 1 d . H29 H 0.4350 0.5958 0.1422 0.034 Uiso 1 1 calc R C30 C 0.2686(2) 0.58815(7) 0.15027(17) 0.0336(6) Uani 1 1 d . H30 H 0.2663 0.5654 0.1339 0.040 Uiso 1 1 calc R C31 C 0.1724(3) 0.60324(9) 0.1702(2) 0.0457(8) Uani 1 1 d . H31 H 0.1061 0.5906 0.1710 0.055 Uiso 1 1 calc R C32 C 0.1751(3) 0.63756(12) 0.1892(3) 0.0827(18) Uani 1 1 d . H32 H 0.1097 0.6482 0.2016 0.099 Uiso 1 1 calc R C33 C 0.2755(3) 0.65629(10) 0.1900(3) 0.0747(16) Uani 1 1 d . H33 H 0.2753 0.6796 0.2000 0.090 Uiso 1 1 calc R C34 C 0.2298(2) 0.77708(8) 0.41043(19) 0.0373(6) Uani 1 1 d . H34 H 0.2718 0.7933 0.4438 0.045 Uiso 1 1 calc R C35 C 0.1132(3) 0.77418(9) 0.4105(2) 0.0437(7) Uani 1 1 d . H35 H 0.0777 0.7884 0.4440 0.052 Uiso 1 1 calc R C36 C 0.0491(2) 0.75011(7) 0.36082(18) 0.0354(6) Uani 1 1 d . H36 H -0.0293 0.7484 0.3605 0.043 Uiso 1 1 calc R C37 C 0.1025(2) 0.72887(7) 0.3120(2) 0.0383(6) Uani 1 1 d . H37 H 0.0603 0.7125 0.2791 0.046 Uiso 1 1 calc R C38 C 0.2191(2) 0.73187(7) 0.31197(18) 0.0350(6) Uani 1 1 d . H38 H 0.2543 0.7175 0.2786 0.042 Uiso 1 1 calc R Ni1A Ni 0.57297(3) 0.58356(2) 0.73313(2) 0.02157(9) Uani 1 1 d . Ni2A Ni 0.34216(3) 0.55723(2) 0.75271(2) 0.02058(9) Uani 1 1 d . O1A O 0.7001(2) 0.59731(6) 0.52228(13) 0.0468(6) Uani 1 1 d . O2A O 0.60721(18) 0.68367(5) 0.68754(13) 0.0371(4) Uani 1 1 d . O3A O 0.10630(18) 0.53785(6) 0.55033(13) 0.0406(5) Uani 1 1 d . O4A O 0.08593(16) 0.62665(5) 0.72874(11) 0.0317(4) Uani 1 1 d . N1A N 0.6565(2) 0.63985(6) 0.60765(13) 0.0300(5) Uani 1 1 d . N2A N 0.6174(2) 0.58159(5) 0.63071(13) 0.0290(4) Uani 1 1 d . H2A H 0.6126 0.5620 0.6069 0.035 Uiso 1 1 calc R N3A N 0.57180(19) 0.63063(5) 0.72669(14) 0.0287(4) Uani 1 1 d . H3A H 0.5409 0.6411 0.7635 0.034 Uiso 1 1 calc R N4A N 0.56003(17) 0.53526(5) 0.73680(12) 0.0216(4) Uani 1 1 d . N5A N 0.45374(17) 0.52303(5) 0.74420(12) 0.0222(4) Uani 1 1 d . N6A N 0.53939(16) 0.58468(5) 0.84285(12) 0.0202(4) Uani 1 1 d . N7A N 0.43651(16) 0.57128(5) 0.85264(12) 0.0209(4) Uani 1 1 d . N8A N 0.10057(18) 0.58251(6) 0.63905(13) 0.0284(4) Uani 1 1 d . N9A N 0.25307(18) 0.54251(5) 0.65612(13) 0.0267(4) Uani 1 1 d . H9A H 0.2787 0.5252 0.6327 0.032 Uiso 1 1 calc R N10A N 0.24060(17) 0.59291(5) 0.75803(13) 0.0238(4) Uani 1 1 d . H10A H 0.2582 0.6069 0.7985 0.029 Uiso 1 1 calc R C1A C 0.7447(3) 0.62376(8) 0.47581(18) 0.0447(7) Uani 1 1 d . H1AA H 0.7784 0.6138 0.4319 0.067 Uiso 1 1 calc GR H1AB H 0.8018 0.6365 0.5117 0.067 Uiso 1 1 calc GR H1AC H 0.6836 0.6387 0.4527 0.067 Uiso 1 1 calc GR C2A C 0.6124(2) 0.64990(6) 0.67277(16) 0.0286(5) Uani 1 1 d . C3A C 0.6556(2) 0.60664(7) 0.58992(15) 0.0314(5) Uani 1 1 d . C4A C 0.6573(3) 0.70591(7) 0.6333(2) 0.0418(7) Uani 1 1 d . H4AA H 0.6181 0.7031 0.5775 0.063 Uiso 1 1 calc GR H4AB H 0.7368 0.7003 0.6358 0.063 Uiso 1 1 calc GR H4AC H 0.6505 0.7291 0.6504 0.063 Uiso 1 1 calc GR C5A C 0.7530(2) 0.51166(6) 0.72786(14) 0.0236(5) Uani 1 1 d . C6A C 0.6294(2) 0.50846(6) 0.72826(14) 0.0233(4) Uani 1 1 d . C7A C 0.5666(2) 0.47857(6) 0.72948(16) 0.0265(5) Uani 1 1 d . H7A H 0.5924 0.4564 0.7240 0.032 Uiso 1 1 calc R C8A C 0.4576(2) 0.48858(6) 0.74051(14) 0.0232(5) Uani 1 1 d . C9A C 0.3618(2) 0.46601(6) 0.75225(15) 0.0256(5) Uani 1 1 d . C10A C 0.1555(2) 0.55510(7) 0.61846(15) 0.0292(5) Uani 1 1 d . C11A C -0.0068(3) 0.54867(10) 0.5116(2) 0.0548(9) Uani 1 1 d . H11D H -0.0356 0.5332 0.4676 0.082 Uiso 1 1 calc GR H11E H -0.0025 0.5712 0.4896 0.082 Uiso 1 1 calc GR H11F H -0.0572 0.5487 0.5520 0.082 Uiso 1 1 calc GR C12A C 0.1451(2) 0.59928(6) 0.70737(15) 0.0251(5) Uani 1 1 d . C13A C -0.0219(3) 0.63416(8) 0.67703(19) 0.0414(7) Uani 1 1 d . H13D H -0.0090 0.6391 0.6218 0.062 Uiso 1 1 calc GR H13E H -0.0564 0.6535 0.6989 0.062 Uiso 1 1 calc GR H13F H -0.0719 0.6149 0.6760 0.062 Uiso 1 1 calc GR C14A C 0.7302(2) 0.59511(6) 0.93096(15) 0.0227(4) Uani 1 1 d . C15A C 0.6070(2) 0.58650(5) 0.91811(14) 0.0205(4) Uani 1 1 d . C16A C 0.5448(2) 0.57437(6) 0.97742(14) 0.0215(4) Uani 1 1 d . H16A H 0.5692 0.5731 1.0343 0.026 Uiso 1 1 calc R C17A C 0.43870(19) 0.56449(5) 0.93415(14) 0.0199(4) Uani 1 1 d . C18A C 0.3466(2) 0.54571(6) 0.96631(14) 0.0209(4) Uani 1 1 d . C19A C 0.3791(2) 0.52205(6) 1.03013(14) 0.0224(4) Uani 1 1 d . H19A H 0.4561 0.5193 1.0521 0.027 Uiso 1 1 calc R C20A C 0.2977(2) 0.50276(6) 1.06062(15) 0.0257(5) Uani 1 1 d . H20A H 0.3202 0.4871 1.1027 0.031 Uiso 1 1 calc R C21A C 0.1822(2) 0.50670(6) 1.02876(16) 0.0284(5) Uani 1 1 d . H21A H 0.1273 0.4938 1.0494 0.034 Uiso 1 1 calc R C22A C 0.1495(2) 0.53009(7) 0.96586(17) 0.0290(5) Uani 1 1 d . H22A H 0.0723 0.5328 0.9443 0.035 Uiso 1 1 calc R C23A C 0.2311(2) 0.54957(6) 0.93476(15) 0.0251(5) Uani 1 1 d . H23A H 0.2082 0.5652 0.8927 0.030 Uiso 1 1 calc R C24A C 0.2759(2) 0.47627(6) 0.79638(16) 0.0272(5) Uani 1 1 d . H24A H 0.2769 0.4982 0.8180 0.033 Uiso 1 1 calc R C25A C 0.1888(2) 0.45383(7) 0.80809(17) 0.0318(5) Uani 1 1 d . H25A H 0.1313 0.4610 0.8368 0.038 Uiso 1 1 calc R C26A C 0.1871(2) 0.42088(7) 0.77718(18) 0.0360(6) Uani 1 1 d . H26A H 0.1284 0.4061 0.7848 0.043 Uiso 1 1 calc R C27A C 0.2729(3) 0.41011(7) 0.73498(18) 0.0378(6) Uani 1 1 d . H27A H 0.2736 0.3878 0.7159 0.045 Uiso 1 1 calc R C28A C 0.3586(2) 0.43291(7) 0.72116(18) 0.0335(6) Uani 1 1 d . H28A H 0.4143 0.4259 0.6908 0.040 Uiso 1 1 calc R C29A C 0.8121(2) 0.48473(7) 0.69795(17) 0.0330(6) Uani 1 1 d . H29A H 0.7722 0.4656 0.6755 0.040 Uiso 1 1 calc R C30A C 0.9303(2) 0.48643(8) 0.70166(19) 0.0385(6) Uani 1 1 d . H30A H 0.9689 0.4684 0.6818 0.046 Uiso 1 1 calc R C31A C 0.9910(2) 0.51488(8) 0.73477(19) 0.0371(6) Uani 1 1 d . H31A H 1.0700 0.5160 0.7370 0.045 Uiso 1 1 calc R C32A C 0.9327(2) 0.54158(7) 0.76441(18) 0.0324(5) Uani 1 1 d . H32A H 0.9728 0.5608 0.7864 0.039 Uiso 1 1 calc R C33A C 0.8150(2) 0.53995(6) 0.76156(16) 0.0284(5) Uani 1 1 d . H33A H 0.7771 0.5579 0.7823 0.034 Uiso 1 1 calc R C34A C 0.8004(2) 0.57983(6) 0.99790(16) 0.0258(5) Uani 1 1 d . H34A H 0.7673 0.5665 1.0345 0.031 Uiso 1 1 calc R C35A C 0.9181(2) 0.58411(7) 1.01097(18) 0.0324(5) Uani 1 1 d . H35A H 0.9628 0.5739 1.0565 0.039 Uiso 1 1 calc R C36A C 0.9696(2) 0.60340(6) 0.95680(18) 0.0314(5) Uani 1 1 d . H36A H 1.0488 0.6058 0.9648 0.038 Uiso 1 1 calc R C37A C 0.9015(2) 0.61918(6) 0.88997(17) 0.0303(5) Uani 1 1 d . H37A H 0.9355 0.6323 0.8533 0.036 Uiso 1 1 calc R C38A C 0.7828(2) 0.61546(6) 0.87775(16) 0.0271(5) Uani 1 1 d . H38A H 0.7381 0.6266 0.8338 0.033 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 0.0199(2) 0.01798(18) 0.0293(2) 0.00141(15) 0.00016(15) -0.00311(14) Ni2 0.01783(19) 0.01979(18) 0.02067(19) -0.00098(14) 0.00042(14) -0.00262(14) O1 0.0471(12) 0.0215(9) 0.0562(13) 0.0074(8) 0.0019(10) -0.0064(8) O2 0.0493(12) 0.0394(10) 0.0271(9) 0.0040(8) 0.0053(8) -0.0126(9) O3 0.0237(9) 0.0411(11) 0.0461(11) 0.0064(9) 0.0006(8) 0.0095(8) O4 0.0477(13) 0.0574(13) 0.0286(10) -0.0040(9) -0.0056(9) -0.0184(10) N1 0.0296(11) 0.0286(11) 0.0376(12) 0.0105(9) -0.0053(9) -0.0085(9) N2 0.0268(11) 0.0217(10) 0.0434(12) 0.0029(9) 0.0033(9) -0.0005(8) N3 0.0310(11) 0.0237(10) 0.0291(10) 0.0032(8) 0.0005(8) -0.0058(8) N4 0.0220(10) 0.0188(9) 0.0320(10) -0.0021(8) -0.0036(8) -0.0020(7) N5 0.0235(10) 0.0199(9) 0.0243(9) -0.0005(7) -0.0011(8) 0.0007(7) N6 0.0177(9) 0.0226(9) 0.0242(9) 0.0006(7) 0.0020(7) -0.0036(7) N7 0.0197(9) 0.0219(9) 0.0236(9) -0.0023(7) 0.0029(7) -0.0039(7) N8 0.0227(10) 0.0387(12) 0.0301(11) 0.0071(9) -0.0033(8) -0.0063(9) N9 0.0235(10) 0.0252(9) 0.0237(9) 0.0010(7) -0.0002(8) -0.0007(8) N10 0.0239(10) 0.0264(10) 0.0234(9) -0.0017(7) 0.0012(8) -0.0044(8) C1 0.087(3) 0.0285(14) 0.0508(19) 0.0127(13) -0.0073(18) -0.0231(16) C2 0.0258(12) 0.0324(12) 0.0281(12) 0.0058(10) -0.0045(10) -0.0062(10) C3 0.0267(13) 0.0213(11) 0.0423(14) 0.0075(10) -0.0064(11) -0.0027(9) C4 0.0492(18) 0.0491(17) 0.0282(13) 0.0097(12) 0.0030(12) -0.0167(14) C5 0.0277(13) 0.0276(12) 0.0371(14) -0.0076(10) -0.0113(10) 0.0028(10) C6 0.0309(13) 0.0212(11) 0.0321(12) -0.0038(9) -0.0084(10) 0.0001(9) C7 0.0386(14) 0.0243(11) 0.0258(12) -0.0038(9) -0.0042(10) -0.0019(10) C8 0.0324(13) 0.0200(10) 0.0228(11) -0.0018(8) -0.0018(9) 0.0032(9) C9 0.0339(13) 0.0234(11) 0.0199(10) 0.0007(8) 0.0001(9) 0.0034(10) C10 0.0208(11) 0.0273(11) 0.0337(13) 0.0076(10) 0.0031(10) -0.0029(9) C11 0.0289(15) 0.0562(19) 0.061(2) 0.0111(16) -0.0044(14) 0.0128(14) C12 0.0260(12) 0.0353(13) 0.0229(11) 0.0027(9) 0.0004(9) -0.0136(10) C13 0.059(2) 0.067(2) 0.0379(16) 0.0011(15) -0.0194(15) -0.0257(18) C14 0.0239(12) 0.0228(11) 0.0269(11) 0.0014(9) 0.0034(9) -0.0007(9) C15 0.0234(12) 0.0217(10) 0.0239(11) 0.0008(8) 0.0029(9) 0.0001(9) C16 0.0252(12) 0.0193(10) 0.0339(12) -0.0031(9) 0.0070(10) -0.0018(9) C17 0.0251(12) 0.0210(10) 0.0248(11) -0.0021(8) 0.0052(9) -0.0046(9) C18 0.0251(12) 0.0193(10) 0.0273(11) -0.0009(9) 0.0033(9) -0.0040(9) C19 0.0313(13) 0.0247(11) 0.0315(12) -0.0061(9) 0.0075(10) -0.0042(10) C20 0.0365(14) 0.0235(11) 0.0306(12) -0.0044(9) 0.0002(10) -0.0077(10) C21 0.0264(12) 0.0201(10) 0.0358(13) 0.0033(9) -0.0023(10) -0.0079(9) C22 0.0291(13) 0.0263(12) 0.0359(13) 0.0027(10) 0.0083(10) -0.0041(10) C23 0.0288(13) 0.0216(11) 0.0308(12) -0.0030(9) 0.0073(10) -0.0052(9) C24 0.0331(14) 0.0251(12) 0.0308(12) -0.0038(9) 0.0031(10) 0.0051(10) C25 0.0329(14) 0.0308(12) 0.0339(13) -0.0021(10) 0.0035(11) -0.0011(10) C26 0.0384(15) 0.0401(15) 0.0309(13) -0.0017(11) 0.0105(11) 0.0035(12) C27 0.0550(18) 0.0351(14) 0.0301(13) -0.0015(11) 0.0142(12) 0.0136(13) C28 0.0501(17) 0.0240(11) 0.0253(12) -0.0016(9) 0.0091(11) 0.0045(11) C29 0.0296(13) 0.0265(12) 0.0279(12) -0.0049(9) 0.0056(10) -0.0011(10) C30 0.0364(14) 0.0281(12) 0.0349(13) -0.0065(10) 0.0020(11) -0.0065(11) C31 0.0246(14) 0.0574(19) 0.0520(18) -0.0207(15) -0.0030(12) -0.0084(13) C32 0.0195(15) 0.084(3) 0.138(4) -0.075(3) -0.007(2) 0.0071(16) C33 0.0285(16) 0.051(2) 0.134(4) -0.057(2) -0.018(2) 0.0075(14) C34 0.0262(13) 0.0406(15) 0.0438(15) -0.0125(12) 0.0016(11) 0.0015(11) C35 0.0290(15) 0.0578(19) 0.0454(16) -0.0092(14) 0.0095(12) 0.0098(13) C36 0.0220(12) 0.0387(14) 0.0466(15) 0.0125(12) 0.0086(11) 0.0011(10) C37 0.0255(13) 0.0353(14) 0.0515(17) -0.0012(12) -0.0015(12) -0.0071(11) C38 0.0284(14) 0.0361(14) 0.0409(15) -0.0099(11) 0.0064(11) -0.0010(11) Ni1A 0.0226(2) 0.02090(19) 0.02229(19) 0.00570(14) 0.00707(15) 0.00050(15) Ni2A 0.01732(19) 0.02182(19) 0.02262(19) 0.00368(14) 0.00333(14) 0.00191(14) O1A 0.0713(16) 0.0457(12) 0.0283(10) -0.0022(8) 0.0224(10) -0.0226(11) O2A 0.0426(11) 0.0232(9) 0.0484(11) 0.0104(8) 0.0158(9) 0.0032(8) O3A 0.0380(11) 0.0469(11) 0.0323(10) -0.0049(8) -0.0084(8) 0.0045(9) O4A 0.0276(9) 0.0343(9) 0.0328(9) 0.0057(7) 0.0041(7) 0.0115(7) N1A 0.0336(12) 0.0291(10) 0.0266(10) 0.0074(8) 0.0030(9) -0.0053(9) N2A 0.0355(12) 0.0274(10) 0.0253(10) 0.0025(8) 0.0086(9) -0.0051(9) N3A 0.0306(11) 0.0260(10) 0.0309(11) 0.0073(8) 0.0089(9) 0.0036(8) N4A 0.0184(9) 0.0244(9) 0.0231(9) 0.0026(7) 0.0069(7) 0.0002(7) N5A 0.0193(9) 0.0236(9) 0.0240(9) 0.0038(7) 0.0046(7) 0.0002(7) N6A 0.0154(9) 0.0189(8) 0.0274(9) 0.0046(7) 0.0070(7) 0.0011(7) N7A 0.0178(9) 0.0212(9) 0.0246(9) 0.0055(7) 0.0060(7) 0.0026(7) N8A 0.0238(10) 0.0335(11) 0.0272(10) 0.0061(8) 0.0025(8) 0.0025(8) N9A 0.0251(10) 0.0286(10) 0.0264(10) 0.0015(8) 0.0047(8) 0.0034(8) N10A 0.0215(10) 0.0248(9) 0.0246(9) 0.0029(7) 0.0023(8) 0.0022(7) C1A 0.059(2) 0.0509(17) 0.0270(13) 0.0061(12) 0.0137(13) -0.0179(15) C2A 0.0246(12) 0.0278(12) 0.0328(12) 0.0108(10) 0.0032(10) 0.0006(9) C3A 0.0339(14) 0.0402(14) 0.0201(11) 0.0027(10) 0.0042(10) -0.0086(11) C4A 0.0453(17) 0.0281(13) 0.0534(18) 0.0147(12) 0.0121(14) -0.0037(12) C5A 0.0224(11) 0.0261(11) 0.0230(11) 0.0053(9) 0.0060(9) 0.0030(9) C6A 0.0238(12) 0.0231(11) 0.0233(10) 0.0025(8) 0.0048(9) 0.0025(9) C7A 0.0257(12) 0.0215(11) 0.0322(12) -0.0004(9) 0.0048(9) 0.0023(9) C8A 0.0236(11) 0.0216(10) 0.0243(11) 0.0012(8) 0.0036(9) 0.0012(9) C9A 0.0229(12) 0.0244(11) 0.0286(12) 0.0034(9) 0.0017(9) -0.0016(9) C10A 0.0262(12) 0.0354(13) 0.0254(11) 0.0045(10) 0.0021(9) -0.0028(10) C11A 0.0450(19) 0.064(2) 0.0466(18) -0.0099(16) -0.0196(15) 0.0099(16) C12A 0.0213(11) 0.0271(11) 0.0282(12) 0.0084(9) 0.0078(9) 0.0032(9) C13A 0.0303(14) 0.0497(17) 0.0424(15) 0.0106(13) 0.0001(12) 0.0175(13) C14A 0.0221(11) 0.0183(10) 0.0288(11) -0.0026(8) 0.0075(9) -0.0013(8) C15A 0.0206(11) 0.0153(9) 0.0262(11) 0.0015(8) 0.0059(8) 0.0025(8) C16A 0.0225(11) 0.0201(10) 0.0223(10) 0.0026(8) 0.0052(8) 0.0016(8) C17A 0.0181(10) 0.0191(10) 0.0232(10) 0.0037(8) 0.0054(8) 0.0032(8) C18A 0.0195(11) 0.0203(10) 0.0244(10) 0.0005(8) 0.0081(8) 0.0002(8) C19A 0.0234(11) 0.0224(10) 0.0228(10) 0.0029(8) 0.0076(8) 0.0034(9) C20A 0.0330(13) 0.0196(10) 0.0259(11) 0.0025(8) 0.0093(10) 0.0004(9) C21A 0.0299(13) 0.0262(11) 0.0323(12) -0.0018(9) 0.0146(10) -0.0066(10) C22A 0.0204(12) 0.0319(12) 0.0358(13) 0.0011(10) 0.0078(10) -0.0029(9) C23A 0.0229(12) 0.0269(11) 0.0263(11) 0.0036(9) 0.0060(9) 0.0019(9) C24A 0.0258(12) 0.0246(11) 0.0310(12) 0.0041(9) 0.0043(10) -0.0008(9) C25A 0.0275(13) 0.0337(13) 0.0351(13) 0.0091(10) 0.0078(10) -0.0020(10) C26A 0.0346(14) 0.0353(14) 0.0380(14) 0.0086(11) 0.0053(11) -0.0120(11) C27A 0.0481(17) 0.0256(12) 0.0404(15) -0.0027(11) 0.0088(12) -0.0097(11) C28A 0.0356(14) 0.0253(12) 0.0418(15) -0.0012(10) 0.0131(11) -0.0028(10) C29A 0.0285(13) 0.0341(13) 0.0378(14) -0.0060(11) 0.0094(11) 0.0036(11) C30A 0.0290(14) 0.0425(15) 0.0459(16) -0.0036(12) 0.0116(12) 0.0110(12) C31A 0.0220(12) 0.0423(15) 0.0497(16) 0.0105(12) 0.0140(11) 0.0037(11) C32A 0.0230(12) 0.0314(13) 0.0444(15) 0.0070(11) 0.0102(11) -0.0028(10) C33A 0.0247(12) 0.0268(11) 0.0356(13) 0.0026(10) 0.0112(10) 0.0007(9) C34A 0.0209(11) 0.0253(11) 0.0310(12) 0.0016(9) 0.0033(9) -0.0033(9) C35A 0.0234(12) 0.0323(13) 0.0395(14) 0.0006(11) -0.0013(10) -0.0036(10) C36A 0.0198(12) 0.0265(12) 0.0484(15) -0.0069(11) 0.0072(10) -0.0049(9) C37A 0.0290(13) 0.0259(12) 0.0385(13) -0.0041(10) 0.0128(10) -0.0097(10) C38A 0.0253(12) 0.0261(11) 0.0307(12) 0.0023(9) 0.0067(9) -0.0030(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 N2 Ni1 N4 90.82(10) N2 Ni1 N6 177.35(9) N3 Ni1 N2 89.14(10) N3 Ni1 N4 179.25(10) N3 Ni1 N6 89.48(9) N4 Ni1 N6 90.53(9) N7 Ni2 N5 90.97(8) N9 Ni2 N5 90.03(9) N9 Ni2 N7 178.71(9) N9 Ni2 N10 88.71(9) N10 Ni2 N5 174.82(9) N10 Ni2 N7 90.36(9) C3 O1 C1 116.7(3) C2 O2 C4 117.7(2) C10 O3 C11 117.6(2) C12 O4 C13 117.1(3) C3 N1 C2 118.2(2) Ni1 N2 H2 115.9 C3 N2 Ni1 128.2(2) C3 N2 H2 115.9 Ni1 N3 H3 115.5 C2 N3 Ni1 128.9(2) C2 N3 H3 115.5 N5 N4 Ni1 118.21(15) C6 N4 Ni1 133.08(19) C6 N4 N5 108.1(2) N4 N5 Ni2 115.61(16) C8 N5 Ni2 133.60(18) C8 N5 N4 108.28(19) N7 N6 Ni1 116.12(15) C15 N6 Ni1 132.58(17) C15 N6 N7 108.86(19) N6 N7 Ni2 117.47(15) C17 N7 Ni2 134.37(17) C17 N7 N6 107.61(19) C12 N8 C10 117.7(2) Ni2 N9 H9 115.5 C10 N9 Ni2 128.93(19) C10 N9 H9 115.5 Ni2 N10 H10 115.6 C12 N10 Ni2 128.90(19) C12 N10 H10 115.6 O1 C1 H1A 109.5 O1 C1 H1B 109.5 O1 C1 H1C 109.5 H1A C1 H1B 109.5 H1A C1 H1C 109.5 H1B C1 H1C 109.5 N1 C2 O2 117.1(2) N3 C2 O2 115.8(2) N3 C2 N1 127.1(3) N1 C3 O1 116.9(2) N2 C3 O1 114.9(3) N2 C3 N1 128.2(2) O2 C4 H4A 109.5 O2 C4 H4B 109.5 O2 C4 H4C 109.5 H4A C4 H4B 109.5 H4A C4 H4C 109.5 H4B C4 H4C 109.5 C29 C5 C6 121.2(2) C33 C5 C6 120.6(3) C33 C5 C29 118.2(3) N4 C6 C5 121.1(3) N4 C6 C7 109.4(2) C7 C6 C5 129.5(2) C6 C7 H7 127.2 C6 C7 C8 105.7(2) C8 C7 H7 127.2 N5 C8 C7 108.6(2) N5 C8 C9 122.8(2) C7 C8 C9 128.6(2) C24 C9 C8 121.6(2) C28 C9 C8 120.0(2) C28 C9 C24 118.5(3) N8 C10 O3 118.3(2) N9 C10 O3 113.8(2) N9 C10 N8 127.8(2) O3 C11 H11A 109.5 O3 C11 H11B 109.5 O3 C11 H11C 109.5 H11A C11 H11B 109.5 H11A C11 H11C 109.5 H11B C11 H11C 109.5 N8 C12 O4 117.9(2) N10 C12 O4 114.5(3) N10 C12 N8 127.6(2) O4 C13 H13A 109.5 O4 C13 H13B 109.5 O4 C13 H13C 109.5 H13A C13 H13B 109.5 H13A C13 H13C 109.5 H13B C13 H13C 109.5 C34 C14 C15 120.4(2) C34 C14 C38 118.1(2) C38 C14 C15 121.5(2) N6 C15 C14 123.9(2) N6 C15 C16 108.6(2) C16 C15 C14 127.5(2) C15 C16 H16 127.1 C17 C16 C15 105.8(2) C17 C16 H16 127.1 N7 C17 C16 109.1(2) N7 C17 C18 124.2(2) C16 C17 C18 126.6(2) C19 C18 C17 119.0(2) C23 C18 C17 122.3(2) C23 C18 C19 118.7(2) C18 C19 H19 119.6 C20 C19 C18 120.7(2) C20 C19 H19 119.6 C19 C20 H20 120.0 C21 C20 C19 120.1(2) C21 C20 H20 120.0 C20 C21 H21 120.1 C20 C21 C22 119.8(2) C22 C21 H21 120.1 C21 C22 H22 120.0 C21 C22 C23 120.0(3) C23 C22 H22 120.0 C18 C23 C22 120.7(2) C18 C23 H23 119.7 C22 C23 H23 119.7 C9 C24 H24 119.5 C25 C24 C9 121.0(2) C25 C24 H24 119.5 C24 C25 H25 120.1 C24 C25 C26 119.9(3) C26 C25 H25 120.1 C25 C26 H26 120.2 C27 C26 C25 119.6(3) C27 C26 H26 120.2 C26 C27 H27 119.6 C28 C27 C26 120.8(3) C28 C27 H27 119.6 C9 C28 H28 119.8 C27 C28 C9 120.3(3) C27 C28 H28 119.8 C5 C29 H29 119.5 C5 C29 C30 121.0(3) C30 C29 H29 119.5 C29 C30 H30 119.8 C31 C30 C29 120.4(3) C31 C30 H30 119.8 C30 C31 H31 120.5 C30 C31 C32 119.1(3) C32 C31 H31 120.5 C31 C32 H32 119.9 C31 C32 C33 120.3(3) C33 C32 H32 119.9 C5 C33 C32 120.7(3) C5 C33 H33 119.6 C32 C33 H33 119.6 C14 C34 H34 119.6 C35 C34 C14 120.8(3) C35 C34 H34 119.6 C34 C35 H35 119.8 C34 C35 C36 120.3(3) C36 C35 H35 119.8 C35 C36 H36 120.2 C37 C36 C35 119.5(3) C37 C36 H36 120.2 C36 C37 H37 120.0 C36 C37 C38 120.0(3) C38 C37 H37 120.0 C14 C38 H38 119.4 C37 C38 C14 121.3(3) C37 C38 H38 119.4 N2A Ni1A Ni2A 119.05(7) N2A Ni1A N3A 89.48(10) N2A Ni1A N4A 91.32(9) N2A Ni1A N6A 175.36(9) N3A Ni1A Ni2A 110.68(7) N3A Ni1A N4A 174.99(9) N3A Ni1A N6A 91.71(9) N4A Ni1A Ni2A 64.68(6) N6A Ni1A Ni2A 64.63(6) N6A Ni1A N4A 87.88(8) N5A Ni2A Ni1A 65.09(6) N5A Ni2A N7A 87.15(8) N7A Ni2A Ni1A 64.74(6) N9A Ni2A Ni1A 114.96(7) N9A Ni2A N5A 91.32(9) N9A Ni2A N7A 178.41(9) N9A Ni2A N10A 89.56(9) N10A Ni2A Ni1A 110.75(7) N10A Ni2A N5A 175.69(9) N10A Ni2A N7A 92.00(9) C3A O1A C1A 117.6(2) C2A O2A C4A 116.7(2) C10A O3A C11A 117.2(2) C12A O4A C13A 117.0(2) C2A N1A C3A 118.5(2) Ni1A N2A H2A 116.3 C3A N2A Ni1A 127.35(19) C3A N2A H2A 116.3 Ni1A N3A H3A 116.1 C2A N3A Ni1A 127.9(2) C2A N3A H3A 116.1 N5A N4A Ni1A 115.55(15) C6A N4A Ni1A 135.75(17) C6A N4A N5A 108.52(19) N4A N5A Ni2A 114.65(15) C8A N5A Ni2A 137.36(17) C8A N5A N4A 107.94(19) N7A N6A Ni1A 115.52(15) C15A N6A Ni1A 132.49(16) C15A N6A N7A 108.69(18) N6A N7A Ni2A 114.96(15) C17A N7A Ni2A 134.58(16) C17A N7A N6A 108.51(19) C10A N8A C12A 118.1(2) Ni2A N9A H9A 115.8 C10A N9A Ni2A 128.35(19) C10A N9A H9A 115.8 Ni2A N10A H10A 116.2 C12A N10A Ni2A 127.70(18) C12A N10A H10A 116.2 O1A C1A H1AA 109.5 O1A C1A H1AB 109.5 O1A C1A H1AC 109.5 H1AA C1A H1AB 109.5 H1AA C1A H1AC 109.5 H1AB C1A H1AC 109.5 N1A C2A O2A 118.2(2) N3A C2A O2A 114.4(2) N3A C2A N1A 127.3(2) N1A C3A O1A 116.9(2) N2A C3A O1A 115.3(2) N2A C3A N1A 127.9(3) O2A C4A H4AA 109.5 O2A C4A H4AB 109.5 O2A C4A H4AC 109.5 H4AA C4A H4AB 109.5 H4AA C4A H4AC 109.5 H4AB C4A H4AC 109.5 C29A C5A C6A 119.5(2) C33A C5A C6A 121.8(2) C33A C5A C29A 118.6(2) N4A C6A C5A 123.7(2) N4A C6A C7A 108.6(2) C7A C6A C5A 127.4(2) C6A C7A H7A 127.1 C8A C7A C6A 105.8(2) C8A C7A H7A 127.1 N5A C8A C7A 109.1(2) N5A C8A C9A 124.2(2) C7A C8A C9A 126.6(2) C24A C9A C8A 122.2(2) C28A C9A C8A 119.2(2) C28A C9A C24A 118.6(2) N8A C10A O3A 116.8(2) N9A C10A O3A 115.2(2) N9A C10A N8A 127.9(2) O3A C11A H11D 109.5 O3A C11A H11E 109.5 O3A C11A H11F 109.5 H11D C11A H11E 109.5 H11D C11A H11F 109.5 H11E C11A H11F 109.5 N8A C12A O4A 117.2(2) N10A C12A O4A 114.5(2) N10A C12A N8A 128.3(2) O4A C13A H13D 109.5 O4A C13A H13E 109.5 O4A C13A H13F 109.5 H13D C13A H13E 109.5 H13D C13A H13F 109.5 H13E C13A H13F 109.5 C34A C14A C15A 117.4(2) C34A C14A C38A 117.7(2) C38A C14A C15A 124.8(2) N6A C15A C14A 124.3(2) N6A C15A C16A 108.3(2) C16A C15A C14A 126.8(2) C15A C16A H16A 127.0 C17A C16A C15A 106.0(2) C17A C16A H16A 127.0 N7A C17A C16A 108.5(2) N7A C17A C18A 123.3(2) C16A C17A C18A 127.8(2) C19A C18A C17A 117.8(2) C23A C18A C17A 123.4(2) C23A C18A C19A 118.8(2) C18A C19A H19A 119.7 C20A C19A C18A 120.6(2) C20A C19A H19A 119.7 C19A C20A H20A 119.8 C19A C20A C21A 120.3(2) C21A C20A H20A 119.8 C20A C21A H21A 120.3 C22A C21A C20A 119.4(2) C22A C21A H21A 120.3 C21A C22A H22A 119.7 C21A C22A C23A 120.6(2) C23A C22A H22A 119.7 C18A C23A C22A 120.3(2) C18A C23A H23A 119.9 C22A C23A H23A 119.9 C9A C24A H24A 119.8 C25A C24A C9A 120.4(2) C25A C24A H24A 119.8 C24A C25A H25A 119.8 C26A C25A C24A 120.4(3) C26A C25A H25A 119.8 C25A C26A H26A 120.0 C27A C26A C25A 119.9(3) C27A C26A H26A 120.0 C26A C27A H27A 120.2 C26A C27A C28A 119.7(3) C28A C27A H27A 120.2 C9A C28A C27A 121.0(3) C9A C28A H28A 119.5 C27A C28A H28A 119.5 C5A C29A H29A 119.8 C30A C29A C5A 120.3(3) C30A C29A H29A 119.8 C29A C30A H30A 119.7 C31A C30A C29A 120.6(3) C31A C30A H30A 119.7 C30A C31A H31A 120.4 C32A C31A C30A 119.3(3) C32A C31A H31A 120.4 C31A C32A H32A 119.7 C31A C32A C33A 120.5(3) C33A C32A H32A 119.7 C5A C33A H33A 119.6 C32A C33A C5A 120.7(2) C32A C33A H33A 119.6 C14A C34A H34A 119.2 C35A C34A C14A 121.6(2) C35A C34A H34A 119.2 C34A C35A H35A 119.8 C36A C35A C34A 120.3(2) C36A C35A H35A 119.8 C35A C36A H36A 120.4 C35A C36A C37A 119.3(2) C37A C36A H36A 120.4 C36A C37A H37A 119.8 C36A C37A C38A 120.4(2) C38A C37A H37A 119.8 C14A C38A H38A 119.7 C37A C38A C14A 120.7(2) C37A C38A H38A 119.7 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ni1 N2 1.855(2) Ni1 N3 1.844(2) Ni1 N4 1.901(2) Ni1 N6 1.9033(19) Ni2 N5 1.9142(19) Ni2 N7 1.906(2) Ni2 N9 1.845(2) Ni2 N10 1.849(2) O1 C1 1.444(4) O1 C3 1.354(3) O2 C2 1.348(4) O2 C4 1.437(3) O3 C10 1.359(3) O3 C11 1.441(3) O4 C12 1.365(3) O4 C13 1.450(4) N1 C2 1.339(4) N1 C3 1.330(4) N2 H2 0.8600 N2 C3 1.299(4) N3 H3 0.8600 N3 C2 1.307(3) N4 N5 1.362(3) N4 C6 1.355(3) N5 C8 1.360(3) N6 N7 1.369(3) N6 C15 1.347(3) N7 C17 1.354(3) N8 C10 1.331(4) N8 C12 1.330(4) N9 H9 0.8600 N9 C10 1.310(3) N10 H10 0.8600 N10 C12 1.313(3) C1 H1A 0.9600 C1 H1B 0.9600 C1 H1C 0.9600 C4 H4A 0.9600 C4 H4B 0.9600 C4 H4C 0.9600 C5 C6 1.483(4) C5 C29 1.385(3) C5 C33 1.374(5) C6 C7 1.380(4) C7 H7 0.9300 C7 C8 1.392(3) C8 C9 1.470(4) C9 C24 1.402(4) C9 C28 1.401(4) C11 H11A 0.9600 C11 H11B 0.9600 C11 H11C 0.9600 C13 H13A 0.9600 C13 H13B 0.9600 C13 H13C 0.9600 C14 C15 1.471(3) C14 C34 1.389(4) C14 C38 1.393(4) C15 C16 1.389(3) C16 H16 0.9300 C16 C17 1.387(4) C17 C18 1.477(3) C18 C19 1.401(3) C18 C23 1.390(4) C19 H19 0.9300 C19 C20 1.389(4) C20 H20 0.9300 C20 C21 1.386(4) C21 H21 0.9300 C21 C22 1.391(4) C22 H22 0.9300 C22 C23 1.394(4) C23 H23 0.9300 C24 H24 0.9300 C24 C25 1.387(4) C25 H25 0.9300 C25 C26 1.391(4) C26 H26 0.9300 C26 C27 1.390(4) C27 H27 0.9300 C27 C28 1.381(4) C28 H28 0.9300 C29 H29 0.9300 C29 C30 1.389(4) C30 H30 0.9300 C30 C31 1.370(4) C31 H31 0.9300 C31 C32 1.381(5) C32 H32 0.9300 C32 C33 1.396(6) C33 H33 0.9300 C34 H34 0.9300 C34 C35 1.384(4) C35 H35 0.9300 C35 C36 1.389(4) C36 H36 0.9300 C36 C37 1.377(4) C37 H37 0.9300 C37 C38 1.384(4) C38 H38 0.9300 Ni1A Ni2A 2.9857(6) Ni1A N2A 1.838(2) Ni1A N3A 1.851(2) Ni1A N4A 1.904(2) Ni1A N6A 1.901(2) Ni2A N5A 1.904(2) Ni2A N7A 1.906(2) Ni2A N9A 1.844(2) Ni2A N10A 1.857(2) O1A C1A 1.437(3) O1A C3A 1.351(3) O2A C2A 1.351(3) O2A C4A 1.440(3) O3A C10A 1.353(3) O3A C11A 1.448(4) O4A C12A 1.359(3) O4A C13A 1.442(3) N1A C2A 1.321(4) N1A C3A 1.335(4) N2A H2A 0.8600 N2A C3A 1.310(3) N3A H3A 0.8600 N3A C2A 1.311(3) N4A N5A 1.370(3) N4A C6A 1.356(3) N5A C8A 1.355(3) N6A N7A 1.359(3) N6A C15A 1.357(3) N7A C17A 1.356(3) N8A C10A 1.329(4) N8A C12A 1.330(3) N9A H9A 0.8600 N9A C10A 1.313(3) N10A H10A 0.8600 N10A C12A 1.312(3) C1A H1AA 0.9600 C1A H1AB 0.9600 C1A H1AC 0.9600 C4A H4AA 0.9600 C4A H4AB 0.9600 C4A H4AC 0.9600 C5A C6A 1.468(3) C5A C29A 1.399(4) C5A C33A 1.395(4) C6A C7A 1.391(3) C7A H7A 0.9300 C7A C8A 1.389(4) C8A C9A 1.475(3) C9A C24A 1.398(4) C9A C28A 1.394(4) C11A H11D 0.9600 C11A H11E 0.9600 C11A H11F 0.9600 C13A H13D 0.9600 C13A H13E 0.9600 C13A H13F 0.9600 C14A C15A 1.478(3) C14A C34A 1.398(3) C14A C38A 1.400(3) C15A C16A 1.393(3) C16A H16A 0.9300 C16A C17A 1.393(3) C17A C18A 1.481(3) C18A C19A 1.404(3) C18A C23A 1.389(3) C19A H19A 0.9300 C19A C20A 1.381(3) C20A H20A 0.9300 C20A C21A 1.390(4) C21A H21A 0.9300 C21A C22A 1.387(4) C22A H22A 0.9300 C22A C23A 1.391(4) C23A H23A 0.9300 C24A H24A 0.9300 C24A C25A 1.393(4) C25A H25A 0.9300 C25A C26A 1.388(4) C26A H26A 0.9300 C26A C27A 1.384(4) C27A H27A 0.9300 C27A C28A 1.398(4) C28A H28A 0.9300 C29A H29A 0.9300 C29A C30A 1.391(4) C30A H30A 0.9300 C30A C31A 1.390(4) C31A H31A 0.9300 C31A C32A 1.385(4) C32A H32A 0.9300 C32A C33A 1.387(4) C33A H33A 0.9300 C34A H34A 0.9300 C34A C35A 1.385(4) C35A H35A 0.9300 C35A C36A 1.380(4) C36A H36A 0.9300 C36A C37A 1.394(4) C37A H37A 0.9300 C37A C38A 1.394(4) C38A H38A 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 Ni1 N2 C3 O1 176.12(18) Ni1 N2 C3 N1 -3.7(4) Ni1 N3 C2 O2 -175.99(17) Ni1 N3 C2 N1 3.4(4) Ni1 N4 N5 Ni2 7.6(2) Ni1 N4 N5 C8 172.10(15) Ni1 N4 C6 C5 9.4(4) Ni1 N4 C6 C7 -170.19(18) Ni1 N6 N7 Ni2 8.8(2) Ni1 N6 N7 C17 -163.88(15) Ni1 N6 C15 C14 -19.7(4) Ni1 N6 C15 C16 160.51(18) Ni2 N5 C8 C7 160.31(18) Ni2 N5 C8 C9 -19.9(3) Ni2 N7 C17 C16 -171.48(18) Ni2 N7 C17 C18 7.1(4) Ni2 N9 C10 O3 179.84(17) Ni2 N9 C10 N8 0.5(4) Ni2 N10 C12 O4 -178.78(17) Ni2 N10 C12 N8 1.1(4) N2 Ni1 N3 C2 -4.7(2) N3 Ni1 N2 C3 4.8(2) N4 Ni1 N2 C3 -175.9(2) N4 N5 C8 C7 -0.3(3) N4 N5 C8 C9 179.5(2) N4 C6 C7 C8 -0.4(3) N5 Ni2 N9 C10 -171.6(2) N5 N4 C6 C5 179.8(2) N5 N4 C6 C7 0.2(3) N5 C8 C9 C24 -40.0(3) N5 C8 C9 C28 140.5(2) N6 Ni1 N3 C2 177.5(2) N6 N7 C17 C16 -0.6(3) N6 N7 C17 C18 178.1(2) N6 C15 C16 C17 0.2(3) N7 Ni2 N10 C12 176.8(2) N7 N6 C15 C14 179.3(2) N7 N6 C15 C16 -0.5(3) N7 C17 C18 C19 -143.4(2) N7 C17 C18 C23 37.2(4) N9 Ni2 N10 C12 -4.1(2) N10 Ni2 N9 C10 3.3(2) C1 O1 C3 N1 2.4(4) C1 O1 C3 N2 -177.5(3) C2 N1 C3 O1 -179.5(2) C2 N1 C3 N2 0.4(4) C3 N1 C2 O2 179.2(2) C3 N1 C2 N3 -0.2(4) C4 O2 C2 N1 -0.8(3) C4 O2 C2 N3 178.7(2) C5 C6 C7 C8 -179.9(2) C5 C29 C30 C31 -1.9(4) C6 N4 N5 Ni2 -164.50(15) C6 N4 N5 C8 0.0(2) C6 C5 C29 C30 175.9(3) C6 C5 C33 C32 -173.3(4) C6 C7 C8 N5 0.4(3) C6 C7 C8 C9 -179.4(2) C7 C8 C9 C24 139.8(3) C7 C8 C9 C28 -39.7(4) C8 C9 C24 C25 -179.9(2) C8 C9 C28 C27 -179.6(2) C9 C24 C25 C26 -0.4(4) C10 N8 C12 O4 -176.0(2) C10 N8 C12 N10 4.1(4) C11 O3 C10 N8 -7.2(4) C11 O3 C10 N9 173.4(2) C12 N8 C10 O3 175.7(2) C12 N8 C10 N9 -5.0(4) C13 O4 C12 N8 11.4(4) C13 O4 C12 N10 -168.7(2) C14 C15 C16 C17 -179.6(2) C14 C34 C35 C36 -0.2(5) C15 N6 N7 Ni2 173.38(15) C15 N6 N7 C17 0.7(2) C15 C14 C34 C35 179.2(3) C15 C14 C38 C37 -179.3(3) C15 C16 C17 N7 0.2(3) C15 C16 C17 C18 -178.4(2) C16 C17 C18 C19 35.0(4) C16 C17 C18 C23 -144.4(3) C17 C18 C19 C20 -179.7(2) C17 C18 C23 C22 179.9(2) C18 C19 C20 C21 -0.3(4) C19 C18 C23 C22 0.4(4) C19 C20 C21 C22 0.6(4) C20 C21 C22 C23 -0.4(4) C21 C22 C23 C18 -0.1(4) C23 C18 C19 C20 -0.2(4) C24 C9 C28 C27 0.9(4) C24 C25 C26 C27 0.9(4) C25 C26 C27 C28 -0.5(4) C26 C27 C28 C9 -0.4(4) C28 C9 C24 C25 -0.5(4) C29 C5 C6 N4 -132.1(3) C29 C5 C6 C7 47.3(4) C29 C5 C33 C32 5.6(7) C29 C30 C31 C32 4.2(5) C30 C31 C32 C33 -1.6(7) C31 C32 C33 C5 -3.4(8) C33 C5 C6 N4 46.8(4) C33 C5 C6 C7 -133.7(4) C33 C5 C29 C30 -3.1(5) C34 C14 C15 N6 149.2(3) C34 C14 C15 C16 -31.0(4) C34 C14 C38 C37 0.2(4) C34 C35 C36 C37 0.7(5) C35 C36 C37 C38 -0.8(5) C36 C37 C38 C14 0.4(5) C38 C14 C15 N6 -31.3(4) C38 C14 C15 C16 148.5(3) C38 C14 C34 C35 -0.3(4) Ni1A Ni2A N9A C10A -115.6(2) Ni1A Ni2A N10A C12A 119.0(2) Ni1A N2A C3A O1A 169.48(19) Ni1A N2A C3A N1A -9.9(4) Ni1A N3A C2A O2A -175.08(18) Ni1A N3A C2A N1A 4.9(4) Ni1A N4A N5A Ni2A -1.9(2) Ni1A N4A N5A C8A 176.13(15) Ni1A N4A C6A C5A 12.2(4) Ni1A N4A C6A C7A -174.22(18) Ni1A N6A N7A Ni2A -4.51(19) Ni1A N6A N7A C17A 161.97(14) Ni1A N6A C15A C14A 13.0(3) Ni1A N6A C15A C16A -158.75(17) Ni2A Ni1A N2A C3A 126.9(2) Ni2A Ni1A N3A C2A -132.3(2) Ni2A N5A C8A C7A 176.46(18) Ni2A N5A C8A C9A -7.3(4) Ni2A N7A C17A C16A 163.75(17) Ni2A N7A C17A C18A -9.3(3) Ni2A N9A C10A O3A -176.75(18) Ni2A N9A C10A N8A 3.5(4) Ni2A N10A C12A O4A 177.61(16) Ni2A N10A C12A N8A -2.5(4) N2A Ni1A N3A C2A -11.2(2) N3A Ni1A N2A C3A 13.4(2) N4A Ni1A N2A C3A -171.5(2) N4A N5A C8A C7A -0.8(3) N4A N5A C8A C9A 175.4(2) N4A C6A C7A C8A -1.0(3) N5A Ni2A N9A C10A -178.6(2) N5A N4A C6A C5A -173.1(2) N5A N4A C6A C7A 0.5(3) N5A C8A C9A C24A -23.6(4) N5A C8A C9A C28A 158.9(2) N6A Ni1A N3A C2A 164.3(2) N6A N7A C17A C16A 1.1(2) N6A N7A C17A C18A -172.01(19) N6A C15A C16A C17A 1.4(2) N7A Ni2A N10A C12A -177.3(2) N7A N6A C15A C14A 170.94(19) N7A N6A C15A C16A -0.8(2) N7A C17A C18A C19A 139.8(2) N7A C17A C18A C23A -38.0(3) N9A Ni2A N10A C12A 2.3(2) N10A Ni2A N9A C10A -2.8(2) C1A O1A C3A N1A 0.3(4) C1A O1A C3A N2A -179.2(3) C2A N1A C3A O1A 179.2(2) C2A N1A C3A N2A -1.4(4) C3A N1A C2A O2A -176.0(2) C3A N1A C2A N3A 4.0(4) C4A O2A C2A N1A -3.8(4) C4A O2A C2A N3A 176.1(2) C5A C6A C7A C8A 172.3(2) C5A C29A C30A C31A -0.2(5) C6A N4A N5A Ni2A -177.78(15) C6A N4A N5A C8A 0.2(2) C6A C5A C29A C30A -176.1(3) C6A C5A C33A C32A 176.6(2) C6A C7A C8A N5A 1.1(3) C6A C7A C8A C9A -175.0(2) C7A C8A C9A C24A 152.0(2) C7A C8A C9A C28A -25.5(4) C8A C9A C24A C25A -178.1(2) C8A C9A C28A C27A 176.4(3) C9A C24A C25A C26A 1.0(4) C10A N8A C12A O4A -178.1(2) C10A N8A C12A N10A 2.0(4) C11A O3A C10A N8A -6.4(4) C11A O3A C10A N9A 173.9(3) C12A N8A C10A O3A 177.7(2) C12A N8A C10A N9A -2.5(4) C13A O4A C12A N8A 2.3(3) C13A O4A C12A N10A -177.8(2) C14A C15A C16A C17A -170.1(2) C14A C34A C35A C36A -1.0(4) C15A N6A N7A Ni2A -166.62(14) C15A N6A N7A C17A -0.1(2) C15A C14A C34A C35A 174.6(2) C15A C14A C38A C37A -172.9(2) C15A C16A C17A N7A -1.5(2) C15A C16A C17A C18A 171.1(2) C16A C17A C18A C19A -31.8(3) C16A C17A C18A C23A 150.3(2) C17A C18A C19A C20A -177.5(2) C17A C18A C23A C22A 177.5(2) C18A C19A C20A C21A -0.4(4) C19A C18A C23A C22A -0.4(4) C19A C20A C21A C22A 0.2(4) C20A C21A C22A C23A -0.1(4) C21A C22A C23A C18A 0.2(4) C23A C18A C19A C20A 0.5(3) C24A C9A C28A C27A -1.3(4) C24A C25A C26A C27A 0.5(4) C25A C26A C27A C28A -2.3(4) C26A C27A C28A C9A 2.7(4) C28A C9A C24A C25A -0.6(4) C29A C5A C6A N4A -163.7(2) C29A C5A C6A C7A 24.0(4) C29A C5A C33A C32A 0.8(4) C29A C30A C31A C32A 0.2(5) C30A C31A C32A C33A 0.3(4) C31A C32A C33A C5A -0.9(4) C33A C5A C6A N4A 20.7(4) C33A C5A C6A C7A -151.7(3) C33A C5A C29A C30A -0.3(4) C34A C14A C15A N6A -147.2(2) C34A C14A C15A C16A 23.0(3) C34A C14A C38A C37A 2.2(4) C34A C35A C36A C37A 1.5(4) C35A C36A C37A C38A -0.2(4) C36A C37A C38A C14A -1.7(4) C38A C14A C15A N6A 27.9(3) C38A C14A C15A C16A -161.8(2) C38A C14A C34A C35A -0.9(4) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 1.000 86 18 ' ' 2 0.500 0.500 0.500 86 18 ' ' 3 0.233 0.719 0.083 7 0 ' ' 4 0.267 0.219 0.417 7 0 ' ' 5 0.733 0.781 0.583 7 0 ' ' 6 0.767 0.281 0.917 7 0 ' '