#------------------------------------------------------------------------------ #$Date: 2026-06-30 01:16:42 +0100 (Tue, 30 Jun 2026) $ #$Revision: 306682 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721180.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_7721180 loop_ _publ_author_name 'Chavez, Anthony J.' 'Andryushkina, Daria' 'Zhang, Hao' 'Wu, Angie' 'Li, Xinquan' 'Wu, Guang' 'Ford, Peter C.' 'L\'eonard, Nadia G.' 'Abu-Omar, Mahdi M.' _publ_section_title ; Ligand Non-Innocence Enables HAT at Dinuclear Nickel Complexes ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT01344A _journal_year 2026 _chemical_formula_sum 'C40 H66 N2 Ni2 O6 P2' _chemical_formula_weight 850.30 _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' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2026-04-24 deposited with the CCDC. 2026-06-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.295(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.0110(7) _cell_length_b 16.5431(14) _cell_length_c 24.183(4) _cell_measurement_reflns_used 21212 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 29.8710 _cell_measurement_theta_min 2.2100 _cell_volume 4401.5(9) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix-Arc 100' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0460 _diffrn_reflns_av_unetI/netI 0.0450 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 39252 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.101 _diffrn_reflns_theta_min 2.003 _exptl_absorpt_coefficient_mu 0.972 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.46814 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SCALE3 ABSPACK' _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.283 _exptl_crystal_description plate _exptl_crystal_F_000 1816 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.050 _refine_diff_density_max 1.066 _refine_diff_density_min -0.682 _refine_diff_density_rms 0.072 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 492 _refine_ls_number_reflns 9599 _refine_ls_number_restraints 38 _refine_ls_restrained_S_all 1.036 _refine_ls_R_factor_all 0.0654 _refine_ls_R_factor_gt 0.0426 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+4.7441P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0977 _refine_ls_wR_factor_ref 0.1090 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7183 _reflns_number_total 9599 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt01344a2.cif _cod_data_source_block silanerxn_auto _cod_original_cell_volume 4401.5(8) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7721180 _shelx_shelxl_version_number 2014/7 _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. ; _shelx_estimated_absorpt_t_min 0.868 _shelx_estimated_absorpt_t_max 0.953 _shelx_res_file ; silanerxn_auto.res created by SHELXL-2014/7 TITL silanerxn_auto in P21/n #14 CELL 0.71073 11.01101 16.54305 24.18307 90 92.2953 90 ZERR 4 0.00067 0.00139 0.00357 0 0.009 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC Ni P N C O H UNIT 8 8 8 160 24 264 L.S. 10 SHEL 100 0.78 ACTA BOND FMAP 2 PLAN 20 sadi 0.01 C15 C16 C15b C16b sadi 0.01 C29 C30 C29 C31 C29 C32 C29 C30b C29 C31b C29 C32b sadi 0.01 C30 C31 C30 C32 C31 C32 C30b C31b C30b C32b C31b C32b eadp C30 C31 C32 C30b C31b C32b sadi 0.01 C14 C15 C14 C16 C14b C15b C14b C16b sadi 0.01 P1 C14 P1 C14b eadp c14 C14b eadp C15 C15b C16 C16b size 0.15 0.15 0.05 TEMP -173 WGHT 0.043000 4.744100 FVAR 0.25545 0.56313 PART 1 MOLE 1 C30 4 1.114485 0.696315 0.543972 21.00000 0.09612 0.08562 = 0.04324 -0.01882 -0.00041 0.04752 AFIX 137 H30A 6 1.151928 0.661981 0.516363 21.00000 -1.50000 H30B 6 1.149009 0.683188 0.580862 21.00000 -1.50000 H30C 6 1.130439 0.753224 0.535663 21.00000 -1.50000 AFIX 0 C31 4 0.950081 0.593300 0.555104 21.00000 0.09612 0.08562 = 0.04324 -0.01882 -0.00041 0.04752 AFIX 137 H31A 6 0.862826 0.586424 0.560163 21.00000 -1.50000 H31B 6 0.995444 0.577219 0.589026 21.00000 -1.50000 H31C 6 0.974904 0.559449 0.524276 21.00000 -1.50000 AFIX 0 C32 4 0.921415 0.704197 0.486143 21.00000 0.09612 0.08562 = 0.04324 -0.01882 -0.00041 0.04752 AFIX 137 H32A 6 0.961580 0.673578 0.457386 21.00000 -1.50000 H32B 6 0.932580 0.762202 0.479874 21.00000 -1.50000 H32C 6 0.834417 0.691488 0.484768 21.00000 -1.50000 AFIX 0 C14 4 0.418168 0.846376 0.627572 21.00000 0.02655 0.03137 = 0.03360 -0.00113 -0.00799 0.00989 AFIX 13 H14 6 0.429283 0.809949 0.660384 21.00000 -1.20000 AFIX 0 C15 4 0.297502 0.823149 0.598334 21.00000 0.03443 0.04202 = 0.04197 -0.00022 0.00373 0.00525 AFIX 137 H15A 6 0.231647 0.828682 0.624156 21.00000 -1.50000 H15B 6 0.301605 0.767013 0.585600 21.00000 -1.50000 H15C 6 0.281912 0.858864 0.566506 21.00000 -1.50000 AFIX 0 C16 4 0.415960 0.933788 0.649758 21.00000 0.03443 0.04202 = 0.04197 -0.00022 0.00373 0.00525 AFIX 137 H16A 6 0.411131 0.971685 0.618600 21.00000 -1.50000 H16B 6 0.490295 0.944188 0.672277 21.00000 -1.50000 H16C 6 0.345053 0.941012 0.672488 21.00000 -1.50000 PART 2 AFIX 0 C30B 4 1.082064 0.628064 0.558107 -21.00000 0.09612 0.08562 = 0.04324 -0.01882 -0.00041 0.04752 AFIX 137 H30D 6 1.145079 0.659891 0.577865 -21.00000 -1.50000 H30E 6 1.115232 0.604866 0.524614 -21.00000 -1.50000 H30F 6 1.054972 0.584439 0.582101 -21.00000 -1.50000 AFIX 0 C31B 4 0.871658 0.630561 0.516219 -21.00000 0.09612 0.08562 = 0.04324 -0.01882 -0.00041 0.04752 AFIX 137 H31D 6 0.901848 0.598785 0.485448 -21.00000 -1.50000 H31E 6 0.806530 0.666535 0.502436 -21.00000 -1.50000 H31F 6 0.840060 0.594064 0.544142 -21.00000 -1.50000 AFIX 0 C32B 4 1.012465 0.742119 0.497646 -21.00000 0.09612 0.08562 = 0.04324 -0.01882 -0.00041 0.04752 AFIX 137 H32D 6 1.068959 0.782109 0.513949 -21.00000 -1.50000 H32E 6 0.939518 0.769612 0.482638 -21.00000 -1.50000 H32F 6 1.051759 0.713230 0.467833 -21.00000 -1.50000 AFIX 0 C15B 4 0.367288 0.823049 0.652369 -21.00000 0.03443 0.04202 = 0.04197 -0.00022 0.00373 0.00525 AFIX 137 H15D 6 0.428787 0.815941 0.682399 -21.00000 -1.50000 H15E 6 0.350208 0.770787 0.634630 -21.00000 -1.50000 H15F 6 0.292551 0.844518 0.667449 -21.00000 -1.50000 AFIX 0 C16B 4 0.440581 0.966296 0.634768 -21.00000 0.03443 0.04202 = 0.04197 -0.00022 0.00373 0.00525 AFIX 137 H16D 6 0.363652 0.992029 0.643728 -21.00000 -1.50000 H16E 6 0.482615 0.999936 0.608205 -21.00000 -1.50000 H16F 6 0.491829 0.960299 0.668593 -21.00000 -1.50000 AFIX 0 C14B 4 0.414947 0.882626 0.609341 -21.00000 0.02655 0.03137 = 0.03360 -0.00113 -0.00799 0.00989 AFIX 13 H14B 6 0.355392 0.887365 0.577186 -21.00000 -1.20000 PART 0 AFIX 0 C1 4 0.548117 0.729252 0.569183 11.00000 0.03594 0.04885 = 0.03034 -0.01531 -0.00334 -0.00982 AFIX 23 H1A 6 0.463421 0.716583 0.556868 11.00000 -1.20000 H1B 6 0.601409 0.717044 0.538243 11.00000 -1.20000 AFIX 0 C2 4 0.584324 0.677159 0.618227 11.00000 0.03421 0.03544 = 0.03169 -0.01526 0.00585 -0.00878 C3 4 0.712608 0.655772 0.695461 11.00000 0.03597 0.01962 = 0.02639 -0.00541 0.00752 -0.00288 C4 4 0.844016 0.642796 0.772469 11.00000 0.04698 0.02036 = 0.02903 0.00089 0.00721 0.00696 C5 4 0.942949 0.679035 0.809285 11.00000 0.05509 0.03003 = 0.02773 0.00434 -0.00550 0.01055 AFIX 23 H5A 6 0.985376 0.635210 0.830172 11.00000 -1.20000 H5B 6 0.905845 0.715388 0.836402 11.00000 -1.20000 AFIX 0 C6 4 0.788995 0.569168 0.786767 11.00000 0.06250 0.01978 = 0.04065 0.00773 0.01817 0.00937 AFIX 43 H6 6 0.816511 0.541038 0.819147 11.00000 -1.20000 AFIX 0 C7 4 0.696590 0.538365 0.754269 11.00000 0.05906 0.01757 = 0.04645 -0.00082 0.02483 -0.00199 AFIX 43 H7 6 0.660319 0.488217 0.763306 11.00000 -1.20000 AFIX 0 C8 4 0.655210 0.581797 0.706945 11.00000 0.04584 0.01985 = 0.04007 -0.00852 0.01799 -0.00612 C9 4 0.559526 0.556240 0.670853 11.00000 0.05037 0.02767 = 0.05574 -0.01863 0.02260 -0.01956 AFIX 43 H9 6 0.519219 0.506549 0.677290 11.00000 -1.20000 AFIX 0 C10 4 0.524896 0.602913 0.626700 11.00000 0.03981 0.04157 = 0.04611 -0.02114 0.00912 -0.01604 AFIX 43 H10 6 0.461223 0.585662 0.601774 11.00000 -1.20000 AFIX 0 C11 4 0.548024 0.887928 0.518248 11.00000 0.06327 0.05027 = 0.03791 -0.00640 -0.02117 0.02615 AFIX 13 H11 6 0.517927 0.943923 0.525126 11.00000 -1.20000 AFIX 0 C12 4 0.673654 0.897068 0.495834 11.00000 0.06864 0.06230 = 0.05055 0.02698 -0.02573 -0.01864 AFIX 137 H12A 6 0.709201 0.843482 0.490403 11.00000 -1.50000 H12B 6 0.725260 0.927874 0.522209 11.00000 -1.50000 H12C 6 0.667855 0.925766 0.460375 11.00000 -1.50000 AFIX 0 C13 4 0.459648 0.850700 0.474995 11.00000 0.03782 0.13713 = 0.03147 -0.01133 -0.01196 0.00905 AFIX 137 H13A 6 0.453520 0.885820 0.442368 11.00000 -1.50000 H13B 6 0.379357 0.845059 0.490648 11.00000 -1.50000 H13C 6 0.489435 0.797364 0.464253 11.00000 -1.50000 AFIX 0 C17 4 1.175783 0.660246 0.762818 11.00000 0.04848 0.05276 = 0.04262 -0.01180 -0.01564 0.02529 AFIX 13 H17 6 1.204803 0.641578 0.800395 11.00000 -1.20000 AFIX 0 C18 4 1.281791 0.695312 0.732993 11.00000 0.04641 0.08036 = 0.07597 -0.02349 -0.00238 0.02526 AFIX 137 H18A 6 1.343691 0.653466 0.728670 11.00000 -1.50000 H18B 6 1.316848 0.740381 0.754544 11.00000 -1.50000 H18C 6 1.253537 0.714814 0.696436 11.00000 -1.50000 AFIX 0 C19 4 1.122321 0.588203 0.730395 11.00000 0.06211 0.04047 = 0.05362 -0.00802 -0.00860 0.02715 AFIX 137 H19A 6 1.086491 0.607045 0.694952 11.00000 -1.50000 H19B 6 1.059399 0.562397 0.751855 11.00000 -1.50000 H19C 6 1.186858 0.549059 0.723629 11.00000 -1.50000 AFIX 0 C20 4 1.111202 0.810260 0.823517 11.00000 0.04110 0.04591 = 0.03577 -0.01191 -0.00910 0.00513 AFIX 13 H20 6 1.037115 0.833263 0.840226 11.00000 -1.20000 AFIX 0 C21 4 1.187955 0.773565 0.871675 11.00000 0.05831 0.06789 = 0.03732 -0.01178 -0.02010 0.01092 AFIX 137 H21A 6 1.266153 0.755382 0.858208 11.00000 -1.50000 H21B 6 1.144706 0.727439 0.886994 11.00000 -1.50000 H21C 6 1.201965 0.814467 0.900544 11.00000 -1.50000 AFIX 0 C22 4 1.175057 0.880847 0.797023 11.00000 0.04172 0.05043 = 0.05132 -0.01383 -0.01042 -0.00448 AFIX 137 H22A 6 1.191306 0.923025 0.824798 11.00000 -1.50000 H22B 6 1.123110 0.902765 0.766769 11.00000 -1.50000 H22C 6 1.251979 0.862320 0.782398 11.00000 -1.50000 AFIX 0 C23 4 0.928123 0.935906 0.643407 11.00000 0.03654 0.02055 = 0.02150 -0.00603 0.00367 -0.00507 C24 4 0.995860 1.005242 0.615843 11.00000 0.05381 0.02964 = 0.03508 -0.00203 0.00934 -0.01849 C25 4 1.068439 0.965540 0.570831 11.00000 0.11013 0.06353 = 0.06853 -0.00878 0.05937 -0.02724 AFIX 137 H25A 6 1.116513 1.006676 0.552420 11.00000 -1.50000 H25B 6 1.012544 0.939775 0.543641 11.00000 -1.50000 H25C 6 1.122910 0.924652 0.587499 11.00000 -1.50000 AFIX 0 C26 4 1.080929 1.046807 0.658260 11.00000 0.05948 0.05129 = 0.06845 0.00445 -0.00205 -0.03326 AFIX 137 H26A 6 1.134661 1.006509 0.676112 11.00000 -1.50000 H26B 6 1.032909 1.073366 0.686277 11.00000 -1.50000 H26C 6 1.129887 1.087257 0.639648 11.00000 -1.50000 AFIX 0 C27 4 0.906826 1.067762 0.590304 11.00000 0.08363 0.03114 = 0.03944 0.00808 0.00142 -0.02177 AFIX 137 H27A 6 0.859866 1.092157 0.619569 11.00000 -1.50000 H27B 6 0.851408 1.041019 0.563373 11.00000 -1.50000 H27C 6 0.952450 1.109959 0.571692 11.00000 -1.50000 AFIX 0 C28 4 0.924244 0.730570 0.589705 11.00000 0.02752 0.02018 = 0.02715 -0.00098 0.00023 -0.00404 C29 4 0.976583 0.681494 0.542445 11.00000 0.05525 0.04768 = 0.02985 -0.00877 0.00020 0.02264 C33 4 0.716374 0.849982 0.763010 11.00000 0.03050 0.01490 = 0.02335 0.00053 -0.00287 -0.00338 C34 4 0.642780 0.853554 0.816007 11.00000 0.03424 0.02694 = 0.02304 -0.00328 0.00104 -0.00274 C35 4 0.587210 0.769186 0.823149 11.00000 0.04533 0.03960 = 0.03657 -0.00019 0.01145 -0.01147 AFIX 137 H35A 6 0.536073 0.769200 0.855397 11.00000 -1.50000 H35B 6 0.652433 0.729338 0.828655 11.00000 -1.50000 H35C 6 0.537678 0.755208 0.789951 11.00000 -1.50000 AFIX 0 C36 4 0.723361 0.873743 0.867019 11.00000 0.04540 0.04874 = 0.02669 -0.00411 0.00074 -0.00847 AFIX 137 H36A 6 0.761843 0.926493 0.861928 11.00000 -1.50000 H36B 6 0.786263 0.832202 0.872132 11.00000 -1.50000 H36C 6 0.673680 0.875486 0.899727 11.00000 -1.50000 AFIX 0 C37 4 0.541156 0.916277 0.809523 11.00000 0.04381 0.04574 = 0.03380 -0.00396 0.00916 0.00709 AFIX 137 H37A 6 0.491399 0.915028 0.842217 11.00000 -1.50000 H37B 6 0.490203 0.903801 0.776469 11.00000 -1.50000 H37C 6 0.576750 0.970191 0.805729 11.00000 -1.50000 AFIX 0 C38 4 0.988431 0.932478 0.966595 11.00000 0.09970 0.03106 = 0.03472 0.00203 -0.01887 -0.00234 AFIX 43 H38 6 0.980200 0.886064 0.943619 11.00000 -1.20000 AFIX 0 C39 4 0.886793 0.970086 0.985822 11.00000 0.07760 0.05186 = 0.03899 0.01037 -0.01897 -0.01658 AFIX 43 H39 6 0.808252 0.949533 0.976100 11.00000 -1.20000 AFIX 0 C40 4 0.898784 1.037691 1.019243 11.00000 0.07522 0.05471 = 0.03788 0.00581 -0.01479 0.01067 AFIX 43 H40 6 0.828452 1.063469 1.032397 11.00000 -1.20000 AFIX 0 N1 3 0.674052 0.703923 0.652235 11.00000 0.03012 0.02400 = 0.02583 -0.00540 0.00254 -0.00592 N2 3 0.809125 0.684626 0.727241 11.00000 0.03655 0.01762 = 0.02482 0.00001 0.00201 -0.00027 NI1 1 0.738603 0.820899 0.643908 11.00000 0.02384 0.01857 = 0.01964 -0.00171 -0.00206 -0.00091 NI2 1 0.911805 0.784891 0.702253 11.00000 0.02610 0.01823 = 0.02137 -0.00130 -0.00353 0.00045 O1 5 0.990086 0.887865 0.673715 11.00000 0.02816 0.02598 = 0.03020 -0.00135 -0.00061 -0.00565 O2 5 0.814898 0.929770 0.632818 11.00000 0.03235 0.01865 = 0.02719 0.00015 -0.00210 -0.00188 O3 5 0.972468 0.720084 0.637282 11.00000 0.02981 0.02567 = 0.02334 -0.00277 -0.00347 0.00390 O4 5 0.835536 0.776253 0.577893 11.00000 0.02840 0.02420 = 0.02205 -0.00147 0.00075 0.00241 O5 5 0.831240 0.843968 0.768201 11.00000 0.02677 0.02115 = 0.02232 -0.00119 -0.00278 0.00046 O6 5 0.656685 0.848868 0.717356 11.00000 0.02593 0.02892 = 0.02084 -0.00346 -0.00178 -0.00075 P1 2 0.560043 0.837542 0.586616 11.00000 0.02631 0.04514 = 0.02796 -0.01197 -0.00744 0.00630 P2 2 1.055478 0.736808 0.770289 11.00000 0.03770 0.03032 = 0.02803 -0.00410 -0.01143 0.00831 HKLF 4 REM silanerxn_auto in P21/n #14 REM R1 = 0.0426 for 7183 Fo > 4sig(Fo) and 0.0654 for all 9599 data REM 492 parameters refined using 38 restraints END WGHT 0.0430 4.7438 REM Highest difference peak 1.066, deepest hole -0.682, 1-sigma level 0.072 Q1 1 0.8935 0.5873 0.5630 11.00000 0.05 0.96 Q2 1 1.0026 0.5912 0.5457 11.00000 0.05 0.71 Q3 1 1.0976 0.6556 0.5375 11.00000 0.05 0.70 Q4 1 1.1250 0.7345 0.5401 11.00000 0.05 0.65 Q5 1 1.1194 0.7270 0.7535 11.00000 0.05 0.52 Q6 1 0.9606 0.7804 0.6659 11.00000 0.05 0.45 Q7 1 0.6827 0.8170 0.6824 11.00000 0.05 0.40 Q8 1 0.7627 0.5431 0.7627 11.00000 0.05 0.35 Q9 1 0.7915 0.8026 0.6034 11.00000 0.05 0.34 Q10 1 0.5657 0.7813 0.5779 11.00000 0.05 0.34 Q11 1 1.0974 0.9473 0.5801 11.00000 0.05 0.32 Q12 1 0.8654 0.7978 0.7392 11.00000 0.05 0.32 Q13 1 0.9165 0.8609 0.7066 11.00000 0.05 0.31 Q14 1 0.8572 0.7789 0.6617 11.00000 0.05 0.31 Q15 1 1.0135 0.9581 0.5475 11.00000 0.05 0.31 Q16 1 0.7708 0.8344 0.6762 11.00000 0.05 0.30 Q17 1 0.9614 0.7157 0.5684 11.00000 0.05 0.30 Q18 1 0.8737 0.7618 0.6691 11.00000 0.05 0.30 Q19 1 1.0812 0.8175 0.7608 11.00000 0.05 0.29 Q20 1 0.5769 0.8453 0.5510 11.00000 0.05 0.29 ; _shelx_res_checksum 48161 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 _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C30 C 1.1145(5) 0.6963(4) 0.5440(3) 0.0751(12) Uani 0.563(3) 1 d D . P A 1 H30A H 1.1519 0.6620 0.5164 0.113 Uiso 0.563(3) 1 calc R U P A 1 H30B H 1.1490 0.6832 0.5809 0.113 Uiso 0.563(3) 1 calc R U P A 1 H30C H 1.1304 0.7532 0.5357 0.113 Uiso 0.563(3) 1 calc R U P A 1 C31 C 0.9501(7) 0.5933(3) 0.5551(3) 0.0751(12) Uani 0.563(3) 1 d D . P A 1 H31A H 0.8628 0.5864 0.5602 0.113 Uiso 0.563(3) 1 calc R U P A 1 H31B H 0.9954 0.5772 0.5890 0.113 Uiso 0.563(3) 1 calc R U P A 1 H31C H 0.9749 0.5594 0.5243 0.113 Uiso 0.563(3) 1 calc R U P A 1 C32 C 0.9214(7) 0.7042(4) 0.4861(2) 0.0751(12) Uani 0.563(3) 1 d D . P A 1 H32A H 0.9616 0.6736 0.4574 0.113 Uiso 0.563(3) 1 calc R U P A 1 H32B H 0.9326 0.7622 0.4799 0.113 Uiso 0.563(3) 1 calc R U P A 1 H32C H 0.8344 0.6915 0.4848 0.113 Uiso 0.563(3) 1 calc R U P A 1 C14 C 0.4182(4) 0.8464(3) 0.6276(2) 0.0308(10) Uani 0.563(3) 1 d D . P A 1 H14 H 0.4293 0.8099 0.6604 0.037 Uiso 0.563(3) 1 calc R U P A 1 C15 C 0.2975(4) 0.8231(3) 0.5983(2) 0.0394(8) Uani 0.563(3) 1 d D . P A 1 H15A H 0.2316 0.8287 0.6242 0.059 Uiso 0.563(3) 1 calc R U P A 1 H15B H 0.3016 0.7670 0.5856 0.059 Uiso 0.563(3) 1 calc R U P A 1 H15C H 0.2819 0.8589 0.5665 0.059 Uiso 0.563(3) 1 calc R U P A 1 C16 C 0.4160(5) 0.9338(3) 0.6498(2) 0.0394(8) Uani 0.563(3) 1 d D . P A 1 H16A H 0.4111 0.9717 0.6186 0.059 Uiso 0.563(3) 1 calc R U P A 1 H16B H 0.4903 0.9442 0.6723 0.059 Uiso 0.563(3) 1 calc R U P A 1 H16C H 0.3451 0.9410 0.6725 0.059 Uiso 0.563(3) 1 calc R U P A 1 C30B C 1.0821(7) 0.6281(5) 0.5581(3) 0.0751(12) Uani 0.437(3) 1 d D . P A 2 H30D H 1.1451 0.6599 0.5779 0.113 Uiso 0.437(3) 1 calc R U P A 2 H30E H 1.1152 0.6049 0.5246 0.113 Uiso 0.437(3) 1 calc R U P A 2 H30F H 1.0550 0.5844 0.5821 0.113 Uiso 0.437(3) 1 calc R U P A 2 C31B C 0.8717(6) 0.6306(5) 0.5162(3) 0.0751(12) Uani 0.437(3) 1 d D . P A 2 H31D H 0.9018 0.5988 0.4854 0.113 Uiso 0.437(3) 1 calc R U P A 2 H31E H 0.8065 0.6665 0.5024 0.113 Uiso 0.437(3) 1 calc R U P A 2 H31F H 0.8401 0.5941 0.5441 0.113 Uiso 0.437(3) 1 calc R U P A 2 C32B C 1.0125(8) 0.7421(4) 0.4976(3) 0.0751(12) Uani 0.437(3) 1 d D . P A 2 H32D H 1.0690 0.7821 0.5139 0.113 Uiso 0.437(3) 1 calc R U P A 2 H32E H 0.9395 0.7696 0.4826 0.113 Uiso 0.437(3) 1 calc R U P A 2 H32F H 1.0518 0.7132 0.4678 0.113 Uiso 0.437(3) 1 calc R U P A 2 C15B C 0.3673(7) 0.8230(4) 0.6524(3) 0.0394(8) Uani 0.437(3) 1 d D . P A 2 H15D H 0.4288 0.8159 0.6824 0.059 Uiso 0.437(3) 1 calc R U P A 2 H15E H 0.3502 0.7708 0.6346 0.059 Uiso 0.437(3) 1 calc R U P A 2 H15F H 0.2926 0.8445 0.6674 0.059 Uiso 0.437(3) 1 calc R U P A 2 C16B C 0.4406(7) 0.9663(4) 0.6348(3) 0.0394(8) Uani 0.437(3) 1 d D . P A 2 H16D H 0.3637 0.9920 0.6437 0.059 Uiso 0.437(3) 1 calc R U P A 2 H16E H 0.4826 0.9999 0.6082 0.059 Uiso 0.437(3) 1 calc R U P A 2 H16F H 0.4918 0.9603 0.6686 0.059 Uiso 0.437(3) 1 calc R U P A 2 C14B C 0.4149(5) 0.8826(4) 0.6093(3) 0.0308(10) Uani 0.437(3) 1 d D . P A 2 H14B H 0.3554 0.8874 0.5772 0.037 Uiso 0.437(3) 1 calc R U P A 2 C1 C 0.5481(3) 0.72925(19) 0.56918(12) 0.0385(7) Uani 1 1 d . . . . . H1A H 0.4634 0.7166 0.5569 0.046 Uiso 1 1 calc R U . . . H1B H 0.6014 0.7170 0.5382 0.046 Uiso 1 1 calc R U . . . C2 C 0.5843(3) 0.67716(18) 0.61823(12) 0.0337(7) Uani 1 1 d . . . . . C3 C 0.7126(3) 0.65577(15) 0.69546(11) 0.0272(6) Uani 1 1 d . . . . . C4 C 0.8440(3) 0.64280(16) 0.77247(11) 0.0320(6) Uani 1 1 d . . . . . C5 C 0.9429(3) 0.67903(18) 0.80928(12) 0.0378(7) Uani 1 1 d . . . . . H5A H 0.9854 0.6352 0.8302 0.045 Uiso 1 1 calc R U . . . H5B H 0.9058 0.7154 0.8364 0.045 Uiso 1 1 calc R U . . . C6 C 0.7890(3) 0.56917(17) 0.78677(13) 0.0405(8) Uani 1 1 d . . . . . H6 H 0.8165 0.5410 0.8191 0.049 Uiso 1 1 calc R U . . . C7 C 0.6966(3) 0.53837(17) 0.75427(13) 0.0404(8) Uani 1 1 d . . . . . H7 H 0.6603 0.4882 0.7633 0.049 Uiso 1 1 calc R U . . . C8 C 0.6552(3) 0.58180(16) 0.70695(12) 0.0348(7) Uani 1 1 d . . . . . C9 C 0.5595(3) 0.55624(18) 0.67085(14) 0.0440(8) Uani 1 1 d . . . . . H9 H 0.5192 0.5065 0.6773 0.053 Uiso 1 1 calc R U . . . C10 C 0.5249(3) 0.60291(19) 0.62670(14) 0.0423(8) Uani 1 1 d . . . . . H10 H 0.4612 0.5857 0.6018 0.051 Uiso 1 1 calc R U . . . C11 C 0.5480(3) 0.8879(2) 0.51825(13) 0.0511(9) Uani 1 1 d . . . . . H11 H 0.5179 0.9439 0.5251 0.061 Uiso 1 1 calc R U . . . C12 C 0.6737(4) 0.8971(2) 0.49583(15) 0.0613(11) Uani 1 1 d . . . . . H12A H 0.7092 0.8435 0.4904 0.092 Uiso 1 1 calc R U . . . H12B H 0.7253 0.9279 0.5222 0.092 Uiso 1 1 calc R U . . . H12C H 0.6679 0.9258 0.4604 0.092 Uiso 1 1 calc R U . . . C13 C 0.4596(3) 0.8507(3) 0.47500(14) 0.0692(13) Uani 1 1 d . . . . . H13A H 0.4535 0.8858 0.4424 0.104 Uiso 1 1 calc R U . . . H13B H 0.3794 0.8451 0.4906 0.104 Uiso 1 1 calc R U . . . H13C H 0.4894 0.7974 0.4643 0.104 Uiso 1 1 calc R U . . . C17 C 1.1758(3) 0.6602(2) 0.76282(14) 0.0484(9) Uani 1 1 d . . . . . H17 H 1.2048 0.6416 0.8004 0.058 Uiso 1 1 calc R U . . . C18 C 1.2818(3) 0.6953(3) 0.73299(18) 0.0677(12) Uani 1 1 d . . . . . H18A H 1.3437 0.6535 0.7287 0.102 Uiso 1 1 calc R U . . . H18B H 1.3168 0.7404 0.7545 0.102 Uiso 1 1 calc R U . . . H18C H 1.2535 0.7148 0.6964 0.102 Uiso 1 1 calc R U . . . C19 C 1.1223(3) 0.5882(2) 0.73040(15) 0.0524(9) Uani 1 1 d . . . . . H19A H 1.0865 0.6070 0.6950 0.079 Uiso 1 1 calc R U . . . H19B H 1.0594 0.5624 0.7519 0.079 Uiso 1 1 calc R U . . . H19C H 1.1869 0.5491 0.7236 0.079 Uiso 1 1 calc R U . . . C20 C 1.1112(3) 0.81026(19) 0.82352(13) 0.0412(7) Uani 1 1 d . . . . . H20 H 1.0371 0.8333 0.8402 0.049 Uiso 1 1 calc R U . . . C21 C 1.1880(3) 0.7736(2) 0.87168(14) 0.0551(10) Uani 1 1 d . . . . . H21A H 1.2662 0.7554 0.8582 0.083 Uiso 1 1 calc R U . . . H21B H 1.1447 0.7274 0.8870 0.083 Uiso 1 1 calc R U . . . H21C H 1.2020 0.8145 0.9005 0.083 Uiso 1 1 calc R U . . . C22 C 1.1751(3) 0.8808(2) 0.79702(14) 0.0482(8) Uani 1 1 d . . . . . H22A H 1.1913 0.9230 0.8248 0.072 Uiso 1 1 calc R U . . . H22B H 1.1231 0.9028 0.7668 0.072 Uiso 1 1 calc R U . . . H22C H 1.2520 0.8623 0.7824 0.072 Uiso 1 1 calc R U . . . C23 C 0.9281(3) 0.93591(15) 0.64341(10) 0.0261(6) Uani 1 1 d . . . . . C24 C 0.9959(3) 1.00524(18) 0.61584(12) 0.0393(7) Uani 1 1 d . . . . . C25 C 1.0684(5) 0.9655(3) 0.57083(18) 0.0792(15) Uani 1 1 d . . . . . H25A H 1.1165 1.0067 0.5524 0.119 Uiso 1 1 calc R U . . . H25B H 1.0125 0.9398 0.5436 0.119 Uiso 1 1 calc R U . . . H25C H 1.1229 0.9247 0.5875 0.119 Uiso 1 1 calc R U . . . C26 C 1.0809(4) 1.0468(2) 0.65826(16) 0.0599(10) Uani 1 1 d . . . . . H26A H 1.1347 1.0065 0.6761 0.090 Uiso 1 1 calc R U . . . H26B H 1.0329 1.0734 0.6863 0.090 Uiso 1 1 calc R U . . . H26C H 1.1299 1.0873 0.6396 0.090 Uiso 1 1 calc R U . . . C27 C 0.9068(4) 1.06776(19) 0.59030(14) 0.0514(9) Uani 1 1 d . . . . . H27A H 0.8599 1.0922 0.6196 0.077 Uiso 1 1 calc R U . . . H27B H 0.8514 1.0410 0.5634 0.077 Uiso 1 1 calc R U . . . H27C H 0.9525 1.1100 0.5717 0.077 Uiso 1 1 calc R U . . . C28 C 0.9242(2) 0.73057(15) 0.58970(11) 0.0250(6) Uani 1 1 d . . . . . C29 C 0.9766(3) 0.68149(19) 0.54244(12) 0.0443(8) Uani 1 1 d D . . . . C33 C 0.7164(2) 0.84998(14) 0.76301(10) 0.0230(5) Uani 1 1 d . . . . . C34 C 0.6428(3) 0.85355(16) 0.81601(11) 0.0281(6) Uani 1 1 d . . . . . C35 C 0.5872(3) 0.76919(19) 0.82315(13) 0.0402(7) Uani 1 1 d . . . . . H35A H 0.5361 0.7692 0.8554 0.060 Uiso 1 1 calc R U . . . H35B H 0.6524 0.7293 0.8287 0.060 Uiso 1 1 calc R U . . . H35C H 0.5377 0.7552 0.7900 0.060 Uiso 1 1 calc R U . . . C36 C 0.7234(3) 0.8737(2) 0.86702(12) 0.0403(7) Uani 1 1 d . . . . . H36A H 0.7618 0.9265 0.8619 0.060 Uiso 1 1 calc R U . . . H36B H 0.7863 0.8322 0.8721 0.060 Uiso 1 1 calc R U . . . H36C H 0.6737 0.8755 0.8997 0.060 Uiso 1 1 calc R U . . . C37 C 0.5412(3) 0.9163(2) 0.80952(13) 0.0409(7) Uani 1 1 d . . . . . H37A H 0.4914 0.9150 0.8422 0.061 Uiso 1 1 calc R U . . . H37B H 0.4902 0.9038 0.7765 0.061 Uiso 1 1 calc R U . . . H37C H 0.5768 0.9702 0.8057 0.061 Uiso 1 1 calc R U . . . C38 C 0.9884(4) 0.9325(2) 0.96660(14) 0.0557(10) Uani 1 1 d . . . . . H38 H 0.9802 0.8861 0.9436 0.067 Uiso 1 1 calc R U . . . C39 C 0.8868(4) 0.9701(2) 0.98582(14) 0.0567(10) Uani 1 1 d . . . . . H39 H 0.8083 0.9495 0.9761 0.068 Uiso 1 1 calc R U . . . C40 C 0.8988(4) 1.0377(2) 1.01924(14) 0.0564(10) Uani 1 1 d . . . . . H40 H 0.8285 1.0635 1.0324 0.068 Uiso 1 1 calc R U . . . N1 N 0.6741(2) 0.70392(13) 0.65223(9) 0.0266(5) Uani 1 1 d . . . . . N2 N 0.8091(2) 0.68463(12) 0.72724(9) 0.0263(5) Uani 1 1 d . . . . . Ni1 Ni 0.73860(3) 0.82090(2) 0.64391(2) 0.02076(9) Uani 1 1 d . . . . . Ni2 Ni 0.91180(3) 0.78489(2) 0.70225(2) 0.02202(9) Uani 1 1 d . . . . . O1 O 0.99009(16) 0.88786(11) 0.67372(7) 0.0282(4) Uani 1 1 d . . . . . O2 O 0.81490(17) 0.92977(10) 0.63282(7) 0.0262(4) Uani 1 1 d . . . . . O3 O 0.97247(16) 0.72008(10) 0.63728(7) 0.0264(4) Uani 1 1 d . . . . . O4 O 0.83554(16) 0.77625(10) 0.57789(7) 0.0249(4) Uani 1 1 d . . . . . O5 O 0.83124(16) 0.84397(10) 0.76820(7) 0.0235(4) Uani 1 1 d . . . . . O6 O 0.65668(16) 0.84887(11) 0.71736(7) 0.0253(4) Uani 1 1 d . . . . . P1 P 0.56004(7) 0.83754(5) 0.58662(3) 0.03337(18) Uani 1 1 d D . . . . P2 P 1.05548(7) 0.73681(5) 0.77029(3) 0.03236(18) Uani 1 1 d . . . . . 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 C30 0.096(3) 0.086(3) 0.0432(18) -0.0188(17) -0.0004(19) 0.048(2) C31 0.096(3) 0.086(3) 0.0432(18) -0.0188(17) -0.0004(19) 0.048(2) C32 0.096(3) 0.086(3) 0.0432(18) -0.0188(17) -0.0004(19) 0.048(2) C14 0.0266(19) 0.031(3) 0.034(3) -0.0011(19) -0.008(2) 0.010(2) C15 0.0344(18) 0.042(2) 0.0420(19) -0.0002(15) 0.0037(14) 0.0053(15) C16 0.0344(18) 0.042(2) 0.0420(19) -0.0002(15) 0.0037(14) 0.0053(15) C30B 0.096(3) 0.086(3) 0.0432(18) -0.0188(17) -0.0004(19) 0.048(2) C31B 0.096(3) 0.086(3) 0.0432(18) -0.0188(17) -0.0004(19) 0.048(2) C32B 0.096(3) 0.086(3) 0.0432(18) -0.0188(17) -0.0004(19) 0.048(2) C15B 0.0344(18) 0.042(2) 0.0420(19) -0.0002(15) 0.0037(14) 0.0053(15) C16B 0.0344(18) 0.042(2) 0.0420(19) -0.0002(15) 0.0037(14) 0.0053(15) C14B 0.0266(19) 0.031(3) 0.034(3) -0.0011(19) -0.008(2) 0.010(2) C1 0.0359(17) 0.0489(19) 0.0303(16) -0.0153(13) -0.0033(13) -0.0098(14) C2 0.0342(16) 0.0354(16) 0.0317(15) -0.0153(12) 0.0059(12) -0.0088(12) C3 0.0360(15) 0.0196(13) 0.0264(14) -0.0054(10) 0.0075(12) -0.0029(11) C4 0.0470(18) 0.0204(14) 0.0290(15) 0.0009(11) 0.0072(13) 0.0070(12) C5 0.055(2) 0.0300(16) 0.0277(15) 0.0043(12) -0.0055(14) 0.0106(14) C6 0.062(2) 0.0198(14) 0.0407(17) 0.0077(12) 0.0182(16) 0.0094(14) C7 0.059(2) 0.0176(14) 0.0464(18) -0.0008(12) 0.0248(16) -0.0020(13) C8 0.0458(18) 0.0199(14) 0.0401(17) -0.0085(12) 0.0180(14) -0.0061(12) C9 0.050(2) 0.0277(16) 0.056(2) -0.0186(14) 0.0226(16) -0.0196(14) C10 0.0398(18) 0.0416(18) 0.0461(19) -0.0211(15) 0.0091(15) -0.0160(14) C11 0.063(2) 0.050(2) 0.0379(18) -0.0064(15) -0.0212(16) 0.0262(18) C12 0.069(3) 0.062(2) 0.051(2) 0.0270(18) -0.0257(19) -0.019(2) C13 0.038(2) 0.137(4) 0.0315(18) -0.011(2) -0.0120(15) 0.009(2) C17 0.048(2) 0.053(2) 0.0426(18) -0.0118(15) -0.0156(16) 0.0253(16) C18 0.046(2) 0.080(3) 0.076(3) -0.023(2) -0.002(2) 0.025(2) C19 0.062(2) 0.0405(19) 0.054(2) -0.0080(15) -0.0086(18) 0.0272(17) C20 0.0411(18) 0.0459(19) 0.0358(17) -0.0119(14) -0.0091(14) 0.0051(14) C21 0.058(2) 0.068(2) 0.0373(18) -0.0118(17) -0.0201(16) 0.0109(18) C22 0.0417(19) 0.050(2) 0.051(2) -0.0138(16) -0.0104(16) -0.0045(16) C23 0.0365(16) 0.0206(13) 0.0215(13) -0.0060(10) 0.0037(11) -0.0051(11) C24 0.054(2) 0.0296(16) 0.0351(16) -0.0020(12) 0.0093(14) -0.0185(14) C25 0.110(4) 0.064(3) 0.069(3) -0.009(2) 0.059(3) -0.027(3) C26 0.059(2) 0.051(2) 0.068(3) 0.0044(18) -0.0021(19) -0.0333(19) C27 0.084(3) 0.0311(17) 0.0394(18) 0.0081(14) 0.0014(18) -0.0218(17) C28 0.0275(14) 0.0202(13) 0.0271(14) -0.0010(10) 0.0002(11) -0.0040(10) C29 0.055(2) 0.0477(19) 0.0298(16) -0.0088(14) 0.0002(14) 0.0226(16) C33 0.0305(14) 0.0149(12) 0.0234(13) 0.0005(9) -0.0029(11) -0.0034(10) C34 0.0342(15) 0.0269(14) 0.0230(13) -0.0033(10) 0.0010(11) -0.0027(11) C35 0.0453(19) 0.0396(18) 0.0366(17) -0.0002(13) 0.0115(14) -0.0115(14) C36 0.0454(18) 0.0487(19) 0.0267(15) -0.0041(13) 0.0007(13) -0.0085(15) C37 0.0438(19) 0.0457(19) 0.0338(16) -0.0040(13) 0.0092(14) 0.0071(14) C38 0.100(3) 0.0311(18) 0.0347(18) 0.0020(14) -0.0189(19) -0.0023(19) C39 0.078(3) 0.052(2) 0.0390(19) 0.0104(16) -0.0190(18) -0.017(2) C40 0.075(3) 0.055(2) 0.0379(19) 0.0058(16) -0.0148(18) 0.011(2) N1 0.0301(12) 0.0240(12) 0.0258(12) -0.0054(9) 0.0025(10) -0.0059(9) N2 0.0366(13) 0.0176(11) 0.0248(11) 0.0000(8) 0.0020(10) -0.0003(9) Ni1 0.02384(18) 0.01857(17) 0.01964(17) -0.00171(12) -0.00206(13) -0.00091(13) Ni2 0.02610(18) 0.01823(17) 0.02137(17) -0.00130(12) -0.00353(13) 0.00045(13) O1 0.0282(10) 0.0260(10) 0.0302(10) -0.0013(8) -0.0006(8) -0.0056(8) O2 0.0323(11) 0.0186(9) 0.0272(10) 0.0002(7) -0.0021(8) -0.0019(7) O3 0.0298(10) 0.0257(10) 0.0233(9) -0.0028(7) -0.0035(8) 0.0039(8) O4 0.0284(10) 0.0242(9) 0.0221(9) -0.0015(7) 0.0007(7) 0.0024(8) O5 0.0268(10) 0.0212(9) 0.0223(9) -0.0012(7) -0.0028(7) 0.0005(7) O6 0.0259(10) 0.0289(10) 0.0208(9) -0.0035(7) -0.0018(7) -0.0007(7) P1 0.0263(4) 0.0451(5) 0.0280(4) -0.0120(3) -0.0074(3) 0.0063(3) P2 0.0377(4) 0.0303(4) 0.0280(4) -0.0041(3) -0.0114(3) 0.0083(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' C C 0.0033 0.0016 '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' H H 0.0000 0.0000 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C15 C14 C16 111.8(4) . . ? C15 C14 P1 117.4(4) . . ? C16 C14 P1 106.2(4) . . ? C16B C14B C15B 111.6(5) . . ? C16B C14B P1 109.4(5) . . ? C15B C14B P1 105.2(4) . . ? C2 C1 P1 111.19(19) . . ? N1 C2 C10 122.4(3) . . ? N1 C2 C1 117.5(2) . . ? C10 C2 C1 120.2(3) . . ? N1 C3 N2 115.8(2) . . ? N1 C3 C8 121.9(3) . . ? N2 C3 C8 122.3(3) . . ? N2 C4 C6 122.4(3) . . ? N2 C4 C5 117.1(2) . . ? C6 C4 C5 120.5(3) . . ? C4 C5 P2 112.8(2) . . ? C7 C6 C4 120.1(3) . . ? C6 C7 C8 119.2(3) . . ? C9 C8 C3 118.0(3) . . ? C9 C8 C7 124.0(3) . . ? C3 C8 C7 118.0(3) . . ? C10 C9 C8 119.8(3) . . ? C9 C10 C2 119.4(3) . . ? C12 C11 C13 111.2(3) . . ? C12 C11 P1 109.3(2) . . ? C13 C11 P1 116.8(3) . . ? C18 C17 C19 110.0(3) . . ? C18 C17 P2 110.7(3) . . ? C19 C17 P2 108.7(2) . . ? C22 C20 C21 112.0(3) . . ? C22 C20 P2 110.9(2) . . ? C21 C20 P2 115.1(2) . . ? O1 C23 O2 124.9(2) . . ? O1 C23 C24 117.5(3) . . ? O2 C23 C24 117.6(2) . . ? C25 C24 C26 110.4(3) . . ? C25 C24 C23 105.4(3) . . ? C26 C24 C23 109.9(3) . . ? C25 C24 C27 110.3(3) . . ? C26 C24 C27 109.4(3) . . ? C23 C24 C27 111.3(3) . . ? O4 C28 O3 125.8(2) . . ? O4 C28 C29 117.4(2) . . ? O3 C28 C29 116.8(2) . . ? C32 C29 C31 110.2(4) . . ? C30B C29 C28 115.8(4) . . ? C32 C29 C28 112.9(3) . . ? C31 C29 C28 106.1(3) . . ? C32 C29 C30 110.0(4) . . ? C31 C29 C30 110.2(4) . . ? C28 C29 C30 107.3(3) . . ? C30B C29 C32B 110.2(4) . . ? C28 C29 C32B 107.1(4) . . ? C30B C29 C31B 110.0(4) . . ? C28 C29 C31B 107.3(4) . . ? C32B C29 C31B 106.0(4) . . ? O6 C33 O5 124.5(2) . . ? O6 C33 C34 117.0(2) . . ? O5 C33 C34 118.3(2) . . ? C36 C34 C37 109.5(2) . . ? C36 C34 C35 109.2(2) . . ? C37 C34 C35 109.6(2) . . ? C36 C34 C33 111.8(2) . . ? C37 C34 C33 110.3(2) . . ? C35 C34 C33 106.4(2) . . ? C40 C38 C39 119.6(3) 3_777 . ? C38 C39 C40 120.2(4) . . ? C38 C40 C39 120.2(4) 3_777 . ? C2 N1 C3 118.5(2) . . ? C2 N1 Ni1 119.83(19) . . ? C3 N1 Ni1 121.35(17) . . ? C4 N2 C3 118.0(2) . . ? C4 N2 Ni2 120.09(19) . . ? C3 N2 Ni2 121.68(17) . . ? O2 Ni1 N1 174.69(8) . . ? O2 Ni1 O6 96.47(7) . . ? N1 Ni1 O6 87.85(8) . . ? O2 Ni1 O4 89.19(7) . . ? N1 Ni1 O4 86.10(8) . . ? O6 Ni1 O4 169.95(7) . . ? O2 Ni1 P1 99.14(6) . . ? N1 Ni1 P1 83.45(7) . . ? O6 Ni1 P1 95.47(5) . . ? O4 Ni1 P1 91.81(5) . . ? O2 Ni1 Ni2 88.53(5) . . ? N1 Ni1 Ni2 88.78(6) . . ? O6 Ni1 Ni2 85.10(5) . . ? O4 Ni1 Ni2 86.75(5) . . ? P1 Ni1 Ni2 172.18(3) . . ? O3 Ni2 O1 91.29(7) . . ? O3 Ni2 O5 173.54(7) . . ? O1 Ni2 O5 93.75(7) . . ? O3 Ni2 N2 90.18(8) . . ? O1 Ni2 N2 172.43(8) . . ? O5 Ni2 N2 84.30(8) . . ? O3 Ni2 P2 97.37(5) . . ? O1 Ni2 P2 103.61(6) . . ? O5 Ni2 P2 85.38(5) . . ? N2 Ni2 P2 83.56(7) . . ? O3 Ni2 Ni1 87.40(5) . . ? O1 Ni2 Ni1 86.02(5) . . ? O5 Ni2 Ni1 88.91(5) . . ? N2 Ni2 Ni1 86.63(6) . . ? P2 Ni2 Ni1 169.09(3) . . ? C23 O1 Ni2 119.72(17) . . ? C23 O2 Ni1 117.26(16) . . ? C28 O3 Ni2 119.53(16) . . ? C28 O4 Ni1 117.01(16) . . ? C33 O5 Ni2 114.28(15) . . ? C33 O6 Ni1 121.51(17) . . ? C1 P1 C11 103.37(15) . . ? C1 P1 C14B 113.7(2) . . ? C11 P1 C14B 93.0(2) . . ? C1 P1 C14 98.18(19) . . ? C11 P1 C14 113.7(2) . . ? C1 P1 Ni1 94.04(10) . . ? C11 P1 Ni1 126.93(13) . . ? C14B P1 Ni1 125.0(2) . . ? C14 P1 Ni1 112.69(16) . . ? C17 P2 C5 101.13(16) . . ? C17 P2 C20 107.35(15) . . ? C5 P2 C20 101.18(15) . . ? C17 P2 Ni2 128.52(11) . . ? C5 P2 Ni2 94.87(10) . . ? C20 P2 Ni2 116.99(11) . . ? 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 C30 C29 1.537(6) . ? C31 C29 1.521(6) . ? C32 C29 1.516(5) . ? C14 C15 1.529(6) . ? C14 C16 1.543(6) . ? C14 P1 1.889(5) . ? C30B C29 1.496(6) . ? C31B C29 1.545(6) . ? C32B C29 1.539(6) . ? C15B C14B 1.541(6) . ? C16B C14B 1.536(7) . ? C14B P1 1.866(6) . ? C1 C2 1.507(4) . ? C1 P1 1.844(3) . ? C2 N1 1.335(4) . ? C2 C10 1.411(4) . ? C3 N1 1.368(3) . ? C3 N2 1.372(4) . ? C3 C8 1.410(4) . ? C4 N2 1.338(3) . ? C4 C6 1.410(4) . ? C4 C5 1.504(4) . ? C5 P2 1.852(3) . ? C6 C7 1.360(5) . ? C7 C8 1.411(4) . ? C8 C9 1.406(5) . ? C9 C10 1.360(5) . ? C11 C12 1.513(5) . ? C11 C13 1.529(5) . ? C11 P1 1.852(3) . ? C17 C18 1.512(6) . ? C17 C19 1.531(5) . ? C17 P2 1.847(3) . ? C20 C22 1.518(5) . ? C20 C21 1.536(4) . ? C20 P2 1.857(3) . ? C23 O1 1.263(3) . ? C23 O2 1.267(3) . ? C23 C24 1.535(4) . ? C24 C25 1.525(5) . ? C24 C26 1.525(5) . ? C24 C27 1.537(5) . ? C28 O4 1.259(3) . ? C28 O3 1.260(3) . ? C28 C29 1.533(4) . ? C33 O6 1.262(3) . ? C33 O5 1.270(3) . ? C33 C34 1.545(4) . ? C34 C36 1.527(4) . ? C34 C37 1.529(4) . ? C34 C35 1.536(4) . ? C38 C40 1.367(5) 3_777 ? C38 C39 1.377(6) . ? C39 C40 1.383(5) . ? C40 C38 1.367(5) 3_777 ? N1 Ni1 2.074(2) . ? N2 Ni2 2.109(2) . ? Ni1 O2 2.0098(17) . ? Ni1 O6 2.0763(17) . ? Ni1 O4 2.0904(17) . ? Ni1 P1 2.3755(8) . ? Ni1 Ni2 2.4015(5) . ? Ni2 O3 2.0367(17) . ? Ni2 O1 2.0418(18) . ? Ni2 O5 2.0974(17) . ? Ni2 P2 2.3736(8) . ?