#------------------------------------------------------------------------------ #$Date: 2020-08-06 16:03:46 +0300 (Thu, 06 Aug 2020) $ #$Revision: 254909 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126472.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_7126472 loop_ _publ_author_name 'Scheerder, Arthur R.' 'Lutz, Martin' 'Broere, Dani\"el L J' _publ_section_title ; Unexpected reactivity of a PONNOP 'expanded pincer' ligand. ; _journal_issue 59 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 8198 _journal_page_last 8201 _journal_paper_doi 10.1039/d0cc02166k _journal_volume 56 _journal_year 2020 _chemical_formula_moiety 'C16 H38 Cl2 Ni O2 P2' _chemical_formula_sum 'C16 H38 Cl2 Ni O2 P2' _chemical_formula_weight 454.01 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_block_doi 10.5517/ccdc.csd.cc24tn7w _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-03-17 deposited with the CCDC. 2020-04-29 downloaded from the CCDC. ; _cell_angle_alpha 111.818(4) _cell_angle_beta 100.304(3) _cell_angle_gamma 97.698(3) _cell_formula_units_Z 1 _cell_length_a 7.8506(7) _cell_length_b 8.2050(5) _cell_length_c 9.6512(8) _cell_measurement_reflns_used 6423 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.52 _cell_measurement_theta_min 2.32 _cell_volume 554.00(8) _computing_cell_refinement Peakref _computing_data_collection Apex3 _computing_data_reduction 'Eval15, Twinabs' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'coordinates from Pd complex' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker Kappa ApexII' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0781 _diffrn_reflns_av_unetI/netI 0.0549 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 20918 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.505 _diffrn_reflns_theta_min 2.347 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 1.267 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5907 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details TWINABS-2012/1 _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.361 _exptl_crystal_description plate _exptl_crystal_F_000 242 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.342 _refine_diff_density_min -0.608 _refine_diff_density_rms 0.124 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 112 _refine_ls_number_reflns 2558 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.089 _refine_ls_R_factor_all 0.0801 _refine_ls_R_factor_gt 0.0536 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+1.1977P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1247 _refine_ls_wR_factor_ref 0.1351 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1938 _reflns_number_total 2558 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cc02166k2.cif _cod_data_source_block l1046a _cod_depositor_comments 'Adding full bibliography for 7126471--7126473.cif.' _cod_original_cell_volume 553.99(8) _cod_database_code 7126472 _shelx_shelxl_version_number 2018/3 _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_res_file ; TITL l1046a l1046a.res created by SHELXL-2018/3 at 12:01:19 on 05-May-2019 CELL 0.71073 7.85055 8.20501 9.65121 111.818 100.304 97.698 ZERR 1 0.00069 0.00050 0.00076 0.004 0.003 0.003 LATT 1 SFAC C H CL NI O P UNIT 16 38 2 1 2 2 MERG 0 TEMP -123 L.S. 15 FMAP 2 PLAN -30 ACTA CONF BOND $H WGHT 0.055300 1.197700 BASF 0.11405 FVAR 1.00348 NI1 4 0.000000 0.000000 0.000000 10.50000 0.03171 0.01266 = 0.00967 0.00217 0.00904 0.00702 CL1 3 -0.013625 -0.159323 0.134065 11.00000 0.05168 0.02015 = 0.01856 0.00955 0.01918 0.01520 P1 6 0.043417 -0.240076 -0.186712 11.00000 0.02639 0.01380 = 0.01084 0.00213 0.00740 0.00550 O1 5 0.112664 -0.212136 -0.326797 11.00000 0.03317 0.02052 = 0.01480 0.00549 0.01102 0.00671 C1 1 -0.169103 -0.393143 -0.304419 11.00000 0.02737 0.01871 = 0.01429 0.00119 0.00663 0.00399 AFIX 13 H1 2 -0.147548 -0.478658 -0.401597 11.00000 -1.20000 AFIX 0 C2 1 -0.294162 -0.281511 -0.348361 11.00000 0.03038 0.02427 = 0.02492 0.00708 0.00316 0.00607 AFIX 137 H2A 2 -0.402507 -0.362411 -0.423526 11.00000 -1.50000 H2B 2 -0.234871 -0.208267 -0.393540 11.00000 -1.50000 H2C 2 -0.324831 -0.202692 -0.256027 11.00000 -1.50000 AFIX 0 C3 1 -0.253608 -0.504094 -0.228455 11.00000 0.03219 0.02589 = 0.02291 0.00773 0.00575 -0.00008 AFIX 137 H3A 2 -0.270844 -0.423449 -0.130090 11.00000 -1.50000 H3B 2 -0.175776 -0.581768 -0.210105 11.00000 -1.50000 H3C 2 -0.368639 -0.578534 -0.296237 11.00000 -1.50000 AFIX 0 C4 1 0.184637 -0.376965 -0.127702 11.00000 0.03414 0.01756 = 0.01441 0.00694 0.00971 0.00919 AFIX 13 H4 2 0.119529 -0.436284 -0.072854 11.00000 -1.20000 AFIX 0 C5 1 0.359810 -0.258805 -0.013471 11.00000 0.03299 0.03121 = 0.02213 0.01117 0.00717 0.01011 AFIX 137 H5A 2 0.428914 -0.333938 0.020764 11.00000 -1.50000 H5B 2 0.334689 -0.167740 0.075730 11.00000 -1.50000 H5C 2 0.427752 -0.199238 -0.063921 11.00000 -1.50000 AFIX 0 C6 1 0.217715 -0.526459 -0.265862 11.00000 0.03905 0.02285 = 0.02261 0.00694 0.01438 0.01457 AFIX 137 H6A 2 0.289502 -0.472909 -0.317803 11.00000 -1.50000 H6B 2 0.103902 -0.597826 -0.338032 11.00000 -1.50000 H6C 2 0.280919 -0.604344 -0.230199 11.00000 -1.50000 AFIX 0 C7 1 0.277975 -0.088971 -0.297588 11.00000 0.02954 0.02865 = 0.02594 0.00971 0.01528 0.00599 AFIX 23 H7A 2 0.377627 -0.150932 -0.295016 11.00000 -1.20000 H7B 2 0.299689 0.013829 -0.196709 11.00000 -1.20000 AFIX 0 C8 1 0.265716 -0.022844 -0.424225 11.00000 0.04976 0.03032 = 0.02855 0.01234 0.02156 0.00702 AFIX 137 H8A 2 0.239576 -0.125748 -0.523965 11.00000 -1.50000 H8B 2 0.378807 0.056625 -0.408671 11.00000 -1.50000 H8C 2 0.170777 0.043677 -0.422550 11.00000 -1.50000 AFIX 0 HKLF 5 REM l1046a REM wR2 = 0.1351, GooF = S = 1.089, Restrained GooF = 1.089 for all data REM R1 = 0.0536 for 1938 Fo > 4sig(Fo) and 0.0801 for all 2558 data REM 112 parameters refined using 0 restraints END WGHT 0.0540 1.2224 REM Highest difference peak 1.342, deepest hole -0.608, 1-sigma level 0.124 Q1 1 0.1206 0.0267 0.0407 11.00000 0.05 1.34 Q2 1 0.0728 0.2790 0.2211 11.00000 0.05 1.00 Q3 1 0.1428 -0.2835 -0.1411 11.00000 0.05 0.67 Q4 1 -0.0054 -0.4446 -0.4352 11.00000 0.05 0.67 Q5 1 0.1151 -0.1374 0.1721 11.00000 0.05 0.58 Q6 1 0.0154 -0.1358 -0.1327 11.00000 0.05 0.56 Q7 1 0.1418 0.1853 -0.0994 11.00000 0.05 0.55 Q8 1 0.0269 -0.4139 -0.0638 11.00000 0.05 0.54 Q9 1 -0.0520 -0.3646 -0.3122 11.00000 0.05 0.48 Q10 1 0.0691 -0.3529 -0.1661 11.00000 0.05 0.48 Q11 1 0.0899 0.0922 -0.0965 11.00000 0.05 0.48 Q12 1 -0.1926 -0.2950 -0.3052 11.00000 0.05 0.45 Q13 1 0.0075 -0.7077 -0.3977 11.00000 0.05 0.44 Q14 1 -0.0072 0.1027 -0.0030 11.00000 0.05 0.43 Q15 1 0.0643 -0.1014 -0.3275 11.00000 0.05 0.43 Q16 1 0.3055 -0.3582 -0.1171 11.00000 0.05 0.39 Q17 1 -0.0059 -0.5855 -0.2845 11.00000 0.05 0.37 Q18 1 0.0329 -0.6780 -0.2837 11.00000 0.05 0.37 Q19 1 0.0599 0.1070 0.3356 11.00000 0.05 0.37 Q20 1 0.2089 -0.2236 -0.2830 11.00000 0.05 0.37 Q21 1 -0.0178 -0.1833 -0.4425 11.00000 0.05 0.35 Q22 1 0.3263 -0.2044 -0.2944 11.00000 0.05 0.34 Q23 1 -0.3362 -0.6261 -0.1560 11.00000 0.05 0.34 Q24 1 -0.2228 -0.1012 0.1628 11.00000 0.05 0.33 Q25 1 0.0012 -0.0150 0.2823 11.00000 0.05 0.33 Q26 1 -0.2687 -0.3557 -0.3242 11.00000 0.05 0.32 Q27 1 0.0902 0.1164 -0.4812 11.00000 0.05 0.32 Q28 1 0.1882 -0.0442 0.1051 11.00000 0.05 0.32 Q29 1 0.2572 -0.3266 -0.0738 11.00000 0.05 0.32 Q30 1 0.3084 0.1519 0.1002 11.00000 0.05 0.32 ; _shelx_res_checksum 53766 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ni1 Ni 0.000000 0.000000 0.000000 0.0180(2) Uani 1 2 d S . P . . Cl1 Cl -0.01363(15) -0.15932(13) 0.13406(11) 0.0274(3) Uani 1 1 d . . . . . P1 P 0.04342(13) -0.24008(13) -0.18671(11) 0.0174(2) Uani 1 1 d . . . . . O1 O 0.1127(4) -0.2121(4) -0.3268(3) 0.0226(6) Uani 1 1 d . . . . . C1 C -0.1691(5) -0.3931(5) -0.3044(4) 0.0217(8) Uani 1 1 d . . . . . H1 H -0.147548 -0.478658 -0.401597 0.026 Uiso 1 1 calc R U . . . C2 C -0.2942(6) -0.2815(6) -0.3484(5) 0.0279(9) Uani 1 1 d . . . . . H2A H -0.402507 -0.362411 -0.423526 0.042 Uiso 1 1 calc R U . . . H2B H -0.234871 -0.208267 -0.393540 0.042 Uiso 1 1 calc R U . . . H2C H -0.324831 -0.202692 -0.256027 0.042 Uiso 1 1 calc R U . . . C3 C -0.2536(6) -0.5041(6) -0.2285(5) 0.0285(10) Uani 1 1 d . . . . . H3A H -0.270844 -0.423449 -0.130090 0.043 Uiso 1 1 calc R U . . . H3B H -0.175776 -0.581768 -0.210105 0.043 Uiso 1 1 calc R U . . . H3C H -0.368639 -0.578534 -0.296237 0.043 Uiso 1 1 calc R U . . . C4 C 0.1846(6) -0.3770(5) -0.1277(4) 0.0210(8) Uani 1 1 d . . . . . H4 H 0.119529 -0.436284 -0.072854 0.025 Uiso 1 1 calc R U . . . C5 C 0.3598(6) -0.2588(6) -0.0135(5) 0.0283(9) Uani 1 1 d . . . . . H5A H 0.428914 -0.333938 0.020764 0.042 Uiso 1 1 calc R U . . . H5B H 0.334689 -0.167740 0.075730 0.042 Uiso 1 1 calc R U . . . H5C H 0.427752 -0.199238 -0.063921 0.042 Uiso 1 1 calc R U . . . C6 C 0.2177(6) -0.5265(6) -0.2659(5) 0.0271(9) Uani 1 1 d . . . . . H6A H 0.289502 -0.472909 -0.317803 0.041 Uiso 1 1 calc R U . . . H6B H 0.103902 -0.597826 -0.338032 0.041 Uiso 1 1 calc R U . . . H6C H 0.280919 -0.604344 -0.230199 0.041 Uiso 1 1 calc R U . . . C7 C 0.2780(6) -0.0890(6) -0.2976(5) 0.0273(9) Uani 1 1 d . . . . . H7A H 0.377627 -0.150932 -0.295016 0.033 Uiso 1 1 calc R U . . . H7B H 0.299689 0.013829 -0.196709 0.033 Uiso 1 1 calc R U . . . C8 C 0.2657(7) -0.0228(6) -0.4242(5) 0.0346(11) Uani 1 1 d . . . . . H8A H 0.239576 -0.125748 -0.523965 0.052 Uiso 1 1 calc R U . . . H8B H 0.378807 0.056625 -0.408671 0.052 Uiso 1 1 calc R U . . . H8C H 0.170777 0.043677 -0.422550 0.052 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ni1 0.0317(4) 0.0127(4) 0.0097(3) 0.0022(3) 0.0090(3) 0.0070(3) Cl1 0.0517(7) 0.0202(5) 0.0186(5) 0.0095(4) 0.0192(5) 0.0152(4) P1 0.0264(6) 0.0138(5) 0.0108(5) 0.0021(4) 0.0074(4) 0.0055(4) O1 0.0332(16) 0.0205(14) 0.0148(13) 0.0055(11) 0.0110(12) 0.0067(12) C1 0.027(2) 0.0187(19) 0.0143(18) 0.0012(15) 0.0066(16) 0.0040(16) C2 0.030(2) 0.024(2) 0.025(2) 0.0071(18) 0.0032(18) 0.0061(18) C3 0.032(2) 0.026(2) 0.023(2) 0.0077(18) 0.0058(18) -0.0001(18) C4 0.034(2) 0.0176(19) 0.0144(18) 0.0069(15) 0.0097(16) 0.0092(16) C5 0.033(2) 0.031(2) 0.022(2) 0.0112(18) 0.0072(18) 0.0101(19) C6 0.039(3) 0.023(2) 0.023(2) 0.0069(18) 0.0144(19) 0.0146(19) C7 0.030(2) 0.029(2) 0.026(2) 0.0097(18) 0.0153(18) 0.0060(18) C8 0.050(3) 0.030(2) 0.029(2) 0.012(2) 0.022(2) 0.007(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _citation_id _citation_doi _citation_year 1 10.26434/chemrxiv.12023352 2020 loop_ _diffrn_orient_matrix_type _diffrn_orient_matrix_UB_11 _diffrn_orient_matrix_UB_12 _diffrn_orient_matrix_UB_13 _diffrn_orient_matrix_UB_21 _diffrn_orient_matrix_UB_22 _diffrn_orient_matrix_UB_23 _diffrn_orient_matrix_UB_31 _diffrn_orient_matrix_UB_32 _diffrn_orient_matrix_UB_33 'Nonius RMAT' -0.1262913 -0.0535334 -0.0601037 -0.0404825 0.0829427 0.0871744 0.0058039 0.0914616 -0.0453983 'Nonius RMAT' -0.1234087 -0.0629930 -0.0637760 -0.0489075 0.0774105 0.0838394 -0.0005985 0.0902776 -0.0466522 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 Cl1 Ni1 Cl1 180.00(3) . 2 ? Cl1 Ni1 P1 92.33(4) . 2 ? Cl1 Ni1 P1 87.67(4) 2 2 ? Cl1 Ni1 P1 87.66(4) . . ? Cl1 Ni1 P1 92.34(4) 2 . ? P1 Ni1 P1 180.0 2 . ? O1 P1 C1 96.64(16) . . ? O1 P1 C4 105.05(17) . . ? C1 P1 C4 106.59(18) . . ? O1 P1 Ni1 118.34(11) . . ? C1 P1 Ni1 110.41(13) . . ? C4 P1 Ni1 117.36(12) . . ? C7 O1 P1 121.1(2) . . ? C3 C1 C2 111.2(3) . . ? C3 C1 P1 114.3(3) . . ? C2 C1 P1 108.0(3) . . ? C3 C1 H1 107.7 . . ? C2 C1 H1 107.7 . . ? P1 C1 H1 107.7 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C6 C4 C5 111.2(3) . . ? C6 C4 P1 112.2(3) . . ? C5 C4 P1 111.2(3) . . ? C6 C4 H4 107.3 . . ? C5 C4 H4 107.3 . . ? P1 C4 H4 107.3 . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? O1 C7 C8 108.5(4) . . ? O1 C7 H7A 110.0 . . ? C8 C7 H7A 110.0 . . ? O1 C7 H7B 110.0 . . ? C8 C7 H7B 110.0 . . ? H7A C7 H7B 108.4 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni1 Cl1 2.1596(10) . ? Ni1 Cl1 2.1596(10) 2 ? Ni1 P1 2.2371(9) 2 ? Ni1 P1 2.2371(9) . ? P1 O1 1.624(3) . ? P1 C1 1.831(4) . ? P1 C4 1.843(4) . ? O1 C7 1.446(5) . ? C1 C3 1.521(6) . ? C1 C2 1.537(6) . ? C1 H1 1.0000 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 C6 1.531(5) . ? C4 C5 1.534(6) . ? C4 H4 1.0000 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.504(6) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 P1 O1 C7 176.1(3) . . . . ? C4 P1 O1 C7 -74.7(3) . . . . ? Ni1 P1 O1 C7 58.6(3) . . . . ? O1 P1 C1 C3 160.5(3) . . . . ? C4 P1 C1 C3 52.6(3) . . . . ? Ni1 P1 C1 C3 -75.9(3) . . . . ? O1 P1 C1 C2 -75.2(3) . . . . ? C4 P1 C1 C2 176.9(3) . . . . ? Ni1 P1 C1 C2 48.4(3) . . . . ? O1 P1 C4 C6 -40.9(3) . . . . ? C1 P1 C4 C6 60.9(3) . . . . ? Ni1 P1 C4 C6 -174.8(2) . . . . ? O1 P1 C4 C5 84.4(3) . . . . ? C1 P1 C4 C5 -173.8(3) . . . . ? Ni1 P1 C4 C5 -49.5(3) . . . . ? P1 O1 C7 C8 -152.6(3) . . . . ?