#------------------------------------------------------------------------------ #$Date: 2025-01-16 02:03:11 +0200 (Thu, 16 Jan 2025) $ #$Revision: 297345 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573701.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_1573701 _journal_paper_doi 10.1039/D4DT03495C _chemical_formula_moiety 'C58 H104 Mg2 N4 Ni O2 P2' _chemical_formula_sum 'C58 H104 Mg2 N4 Ni O2 P2' _chemical_formula_weight 1058.72 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _audit_creation_date 2024-11-19 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-12-06 deposited with the CCDC. 2025-01-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 95.476(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 19.0876(12) _cell_length_b 11.5755(8) _cell_length_c 28.1191(18) _cell_measurement_reflns_used 9945 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 23.97 _cell_measurement_theta_min 2.22 _cell_volume 6184.5(7) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1517 _diffrn_reflns_av_unetI/netI 0.1120 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_number 64867 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.593 _diffrn_reflns_theta_min 2.219 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.427 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6646 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1521 before and 0.0723 after correction. The Ratio of minimum to maximum transmission is 0.8914. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'metallic light colourless' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.137 _exptl_crystal_description block _exptl_crystal_F_000 2312 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.892 _refine_diff_density_min -0.427 _refine_diff_density_rms 0.066 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 340 _refine_ls_number_reflns 7154 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.1410 _refine_ls_R_factor_gt 0.0585 _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^)+(0.0564P)^2^+4.9194P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1145 _refine_ls_wR_factor_ref 0.1375 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3961 _reflns_number_total 7154 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4dt03495c2.cif _cod_data_source_block b201116d_0m_a _cod_database_code 1573701 _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_estimated_absorpt_t_max 0.920 _shelx_estimated_absorpt_t_min 0.883 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C8-C9 1.54 with sigma of 0.02 3. Rigid bond restraints C8, C9 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 4.a Ternary CH refined with riding coordinates: C11(H11), C23(H23), C20(H20), C8(H8) 4.b Secondary CH2 refined with riding coordinates: C27(H27A,H27B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B) 4.c Aromatic/amide H refined with riding coordinates: C18(H18), C16(H16), C17(H17) 4.d Idealised Me refined as rotating group: C7(H7A,H7B,H7C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C), C22(H22A,H22B, H22C), C25(H25A,H25B,H25C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C) ; _shelx_res_file ; TITL b201116d_0m_a.res in C2/c b201116d_0m_a.res created by SHELXL-2018/3 at 16:01:15 on 19-Nov-2024 REM Old TITL b201116d_0m in C2/c REM SHELXT solution in C2/c REM R1 0.183, Rweak 0.028, Alpha 0.058, Orientation as input REM Formula found by SHELXT: C58 N2 O4 P4 Ni CELL 0.71073 19.0876 11.5755 28.1191 90 95.476 90 ZERR 4 0.0012 0.0008 0.0018 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Mg N Ni O P UNIT 232 416 8 16 4 8 8 DELU 0.001 0.002 C8 C9 DFIX 1.54 C8 C9 L.S. 4 PLAN 20 SIZE 0.2 0.25 0.3 TEMP 23 CONF LIST 6 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.056400 4.919400 FVAR 0.23141 NI1 5 0.250000 0.750000 0.500000 10.50000 0.02409 0.03354 = 0.01993 -0.00221 0.00637 -0.00174 P1 7 0.479468 0.810677 0.389451 11.00000 0.02429 0.04869 = 0.02968 0.00085 0.00406 -0.00717 MG1 3 0.302136 0.767429 0.422870 11.00000 0.02506 0.02993 = 0.02018 -0.00188 0.00638 0.00011 O1 6 0.263154 0.925172 0.397912 11.00000 0.04415 0.03843 = 0.02794 0.00368 0.01206 0.01305 N1 4 0.395737 0.754334 0.386778 11.00000 0.02459 0.03071 = 0.02302 -0.00270 0.00472 -0.00230 N2 4 0.300918 0.648674 0.366256 11.00000 0.02075 0.03033 = 0.01976 -0.00363 0.00216 0.00044 C15 1 0.194589 0.573238 0.322239 11.00000 0.03101 0.03391 = 0.02170 -0.00205 0.00424 -0.00498 C14 1 0.257007 0.554136 0.351794 11.00000 0.02602 0.03008 = 0.01917 -0.00422 0.00657 -0.00309 C3 1 0.367177 0.670812 0.357868 11.00000 0.02172 0.03293 = 0.01621 0.00385 0.00130 0.00403 C19 1 0.270699 0.443715 0.371691 11.00000 0.03852 0.03323 = 0.02110 -0.00361 0.00448 0.00196 C4 1 0.406193 0.615475 0.317218 11.00000 0.02772 0.04487 = 0.02152 -0.00541 0.00869 0.00372 C18 1 0.223160 0.355237 0.359981 11.00000 0.05823 0.02826 = 0.03810 0.00013 0.00411 -0.00382 AFIX 43 H18 2 0.232021 0.282321 0.373085 11.00000 -1.20000 AFIX 0 C11 1 0.510125 0.783910 0.453430 11.00000 0.02684 0.04605 = 0.03093 -0.00328 0.00219 -0.00088 AFIX 13 H11 2 0.482225 0.831705 0.473351 11.00000 -1.20000 AFIX 0 C2 1 0.313388 0.805428 0.552217 11.00000 0.02844 0.04658 = 0.02719 -0.00801 0.00611 -0.00607 C23 1 0.175761 0.693029 0.303248 11.00000 0.02906 0.04308 = 0.03780 0.00323 -0.00606 -0.00372 AFIX 13 H23 2 0.201337 0.748521 0.324757 11.00000 -1.20000 AFIX 0 C7 1 0.364358 0.521686 0.288452 11.00000 0.04461 0.05097 = 0.03066 -0.01149 0.01385 0.00619 AFIX 137 H7A 2 0.357421 0.456913 0.308803 11.00000 -1.50000 H7B 2 0.389953 0.497270 0.262444 11.00000 -1.50000 H7C 2 0.319488 0.552106 0.276087 11.00000 -1.50000 AFIX 0 C1 1 0.344648 0.810498 0.506407 11.00000 0.03321 0.05285 = 0.02862 -0.00384 0.01062 -0.00896 C16 1 0.149397 0.480982 0.311161 11.00000 0.03438 0.04894 = 0.03243 -0.00731 -0.00320 -0.00774 AFIX 43 H16 2 0.108695 0.492821 0.290813 11.00000 -1.20000 AFIX 0 C20 1 0.333902 0.421058 0.407226 11.00000 0.05083 0.03325 = 0.03644 0.00091 -0.00101 0.00861 AFIX 13 H20 2 0.367933 0.482983 0.403429 11.00000 -1.20000 AFIX 0 C27 1 0.258224 0.977229 0.351478 11.00000 0.06006 0.03924 = 0.03278 0.00493 0.01385 0.00472 AFIX 23 H27A 2 0.268324 0.921057 0.327461 11.00000 -1.20000 H27B 2 0.291181 1.040843 0.350740 11.00000 -1.20000 AFIX 0 C17 1 0.163570 0.372230 0.329677 11.00000 0.04916 0.03593 = 0.04329 -0.00562 0.00343 -0.01227 AFIX 43 H17 2 0.133016 0.311194 0.321672 11.00000 -1.20000 AFIX 0 C5 1 0.476000 0.560879 0.336064 11.00000 0.03695 0.06204 = 0.04163 -0.01047 0.01006 0.01585 AFIX 137 H5A 2 0.507560 0.619924 0.349063 11.00000 -1.50000 H5B 2 0.496275 0.522358 0.310425 11.00000 -1.50000 H5C 2 0.468154 0.505952 0.360580 11.00000 -1.50000 AFIX 0 C6 1 0.418480 0.714119 0.281744 11.00000 0.04047 0.06399 = 0.02784 -0.00655 0.01657 -0.00332 AFIX 137 H6A 2 0.374731 0.752722 0.272654 11.00000 -1.50000 H6B 2 0.436662 0.682453 0.253859 11.00000 -1.50000 H6C 2 0.451663 0.768330 0.296731 11.00000 -1.50000 AFIX 0 C13 1 0.500506 0.657834 0.466409 11.00000 0.04092 0.05571 = 0.03863 0.00489 0.00127 -0.00451 AFIX 137 H13A 2 0.452036 0.636489 0.459309 11.00000 -1.50000 H13B 2 0.513994 0.647029 0.499883 11.00000 -1.50000 H13C 2 0.529411 0.610342 0.448235 11.00000 -1.50000 AFIX 0 C8 1 0.456535 0.968975 0.390820 11.00000 0.05482 0.04951 = 0.06187 0.02000 -0.00927 -0.01809 AFIX 13 H8 2 0.413304 0.976091 0.406800 11.00000 -1.20000 AFIX 0 C12 1 0.587725 0.818199 0.463179 11.00000 0.03428 0.05938 = 0.04648 0.00423 -0.00370 -0.00046 AFIX 137 H12A 2 0.615768 0.770687 0.444405 11.00000 -1.50000 H12B 2 0.602668 0.807570 0.496465 11.00000 -1.50000 H12C 2 0.593343 0.897817 0.454772 11.00000 -1.50000 AFIX 0 C26 1 0.220479 0.997686 0.425596 11.00000 0.07586 0.04347 = 0.04145 -0.00495 0.02519 0.01662 AFIX 23 H26A 2 0.246112 1.066438 0.436688 11.00000 -1.20000 H26B 2 0.206073 0.956126 0.452992 11.00000 -1.20000 AFIX 0 C28 1 0.184028 1.019686 0.342657 11.00000 0.06748 0.04924 = 0.05289 0.00128 -0.01409 0.01408 AFIX 23 H28A 2 0.155413 0.965772 0.322817 11.00000 -1.20000 H28B 2 0.182464 1.094548 0.327092 11.00000 -1.20000 AFIX 0 C10 1 0.438761 1.006025 0.338098 11.00000 0.05933 0.05672 = 0.06212 0.01535 -0.00029 -0.00497 AFIX 137 H10A 2 0.479393 0.995558 0.320902 11.00000 -1.50000 H10B 2 0.425140 1.085885 0.336922 11.00000 -1.50000 H10C 2 0.400736 0.959586 0.323805 11.00000 -1.50000 AFIX 0 C21 1 0.370997 0.307146 0.399534 11.00000 0.06715 0.05097 = 0.04609 -0.00374 -0.00505 0.02463 AFIX 137 H21A 2 0.341060 0.244172 0.406776 11.00000 -1.50000 H21B 2 0.414059 0.303713 0.420125 11.00000 -1.50000 H21C 2 0.381272 0.301697 0.366848 11.00000 -1.50000 AFIX 0 C22 1 0.313085 0.428520 0.458010 11.00000 0.08636 0.08018 = 0.03166 -0.00295 -0.00345 0.04084 AFIX 137 H22A 2 0.292918 0.502993 0.463026 11.00000 -1.50000 H22B 2 0.354012 0.417813 0.480189 11.00000 -1.50000 H22C 2 0.279185 0.369464 0.462872 11.00000 -1.50000 AFIX 0 C25 1 0.097839 0.721347 0.302637 11.00000 0.04815 0.05580 = 0.08664 0.01405 0.00602 0.00840 AFIX 137 H25A 2 0.071409 0.673537 0.279494 11.00000 -1.50000 H25B 2 0.090320 0.801137 0.294348 11.00000 -1.50000 H25C 2 0.082623 0.707233 0.333685 11.00000 -1.50000 AFIX 0 C29 1 0.158594 1.028197 0.391902 11.00000 0.05892 0.07311 = 0.08286 0.01009 0.01706 0.03073 AFIX 23 H29A 2 0.142639 1.105934 0.397917 11.00000 -1.20000 H29B 2 0.120136 0.974812 0.395040 11.00000 -1.20000 AFIX 0 C9 1 0.509495 1.048994 0.415406 11.00000 0.08203 0.05545 = 0.10539 -0.01417 -0.01699 -0.01408 AFIX 137 H9A 2 0.512818 1.035181 0.449210 11.00000 -1.50000 H9B 2 0.495236 1.127445 0.409027 11.00000 -1.50000 H9C 2 0.554521 1.035863 0.403807 11.00000 -1.50000 AFIX 0 C24 1 0.199468 0.712258 0.253781 11.00000 0.08571 0.08455 = 0.06300 0.04105 0.02557 0.03008 AFIX 137 H24A 2 0.249470 0.701548 0.254890 11.00000 -1.50000 H24B 2 0.187688 0.789442 0.243391 11.00000 -1.50000 H24C 2 0.176222 0.657934 0.231813 11.00000 -1.50000 AFIX 0 H2A 2 0.335066 0.751898 0.576740 11.00000 0.05153 H2B 2 0.307544 0.874145 0.566134 11.00000 0.03167 H1A 2 0.354960 0.882730 0.495328 11.00000 0.02782 H1B 2 0.384119 0.752468 0.505251 11.00000 0.06534 HKLF 4 REM b201116d_0m_a.res in C2/c REM wR2 = 0.1375, GooF = S = 1.023, Restrained GooF = 1.023 for all data REM R1 = 0.0585 for 3961 Fo > 4sig(Fo) and 0.1410 for all 7154 data REM 340 parameters refined using 2 restraints END WGHT 0.0564 4.9026 REM Highest difference peak 0.892, deepest hole -0.427, 1-sigma level 0.066 Q1 1 0.4404 1.0192 0.4230 11.00000 0.05 0.89 Q2 1 0.4511 0.9927 0.3783 11.00000 0.05 0.36 Q3 1 0.2112 0.7749 0.4771 11.00000 0.05 0.35 Q4 1 0.4990 0.9421 0.3882 11.00000 0.05 0.32 Q5 1 0.4904 0.9346 0.3728 11.00000 0.05 0.29 Q6 1 0.3381 0.7661 0.4528 11.00000 0.05 0.27 Q7 1 0.2802 0.7589 0.4622 11.00000 0.05 0.25 Q8 1 0.1764 0.9471 0.4020 11.00000 0.05 0.25 Q9 1 0.4249 0.8047 0.3727 11.00000 0.05 0.25 Q10 1 0.3355 0.6246 0.3683 11.00000 0.05 0.24 Q11 1 0.2956 0.4287 0.3865 11.00000 0.05 0.24 Q12 1 0.3929 0.6701 0.3829 11.00000 0.05 0.23 Q13 1 0.2503 0.8419 0.3969 11.00000 0.05 0.23 Q14 1 0.5000 0.7999 0.2500 10.50000 0.05 0.23 Q15 1 0.3645 0.2349 0.3779 11.00000 0.05 0.23 Q16 1 0.3125 0.9131 0.3299 11.00000 0.05 0.23 Q17 1 0.4329 0.7505 0.3980 11.00000 0.05 0.22 Q18 1 0.4182 0.6601 0.3007 11.00000 0.05 0.22 Q19 1 0.5024 0.7480 0.3793 11.00000 0.05 0.22 Q20 1 0.2726 0.7539 0.2692 11.00000 0.05 0.22 ; _shelx_res_checksum 47363 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 Ni1 Ni 0.250000 0.750000 0.500000 0.02558(16) Uani 1 2 d S . P . . P1 P 0.47947(4) 0.81068(8) 0.38945(3) 0.0341(2) Uani 1 1 d . . . . . Mg1 Mg 0.30214(5) 0.76743(8) 0.42287(3) 0.0248(2) Uani 1 1 d . . . . . O1 O 0.26315(10) 0.92517(18) 0.39791(7) 0.0363(5) Uani 1 1 d . . . . . N1 N 0.39574(11) 0.7543(2) 0.38678(8) 0.0259(5) Uani 1 1 d . . . . . N2 N 0.30092(11) 0.64867(19) 0.36626(7) 0.0236(5) Uani 1 1 d . . . . . C15 C 0.19459(15) 0.5732(3) 0.32224(10) 0.0288(7) Uani 1 1 d . . . . . C14 C 0.25701(14) 0.5541(2) 0.35179(9) 0.0248(7) Uani 1 1 d . . . . . C3 C 0.36718(13) 0.6708(2) 0.35787(9) 0.0237(6) Uani 1 1 d . . . . . C19 C 0.27070(15) 0.4437(3) 0.37169(10) 0.0308(7) Uani 1 1 d . . . . . C4 C 0.40619(15) 0.6155(3) 0.31722(10) 0.0310(7) Uani 1 1 d . . . . . C18 C 0.22316(18) 0.3552(3) 0.35998(11) 0.0416(8) Uani 1 1 d . . . . . H18 H 0.232021 0.282321 0.373085 0.050 Uiso 1 1 calc R U . . . C11 C 0.51012(15) 0.7839(3) 0.45343(10) 0.0346(8) Uani 1 1 d . . . . . H11 H 0.482225 0.831705 0.473351 0.042 Uiso 1 1 calc R U . . . C2 C 0.31339(16) 0.8054(4) 0.55222(11) 0.0338(8) Uani 1 1 d . . . . . C23 C 0.17576(15) 0.6930(3) 0.30325(11) 0.0372(8) Uani 1 1 d . . . . . H23 H 0.201337 0.748521 0.324757 0.045 Uiso 1 1 calc R U . . . C7 C 0.36436(16) 0.5217(3) 0.28845(11) 0.0414(8) Uani 1 1 d . . . . . H7A H 0.357421 0.456913 0.308803 0.062 Uiso 1 1 calc R U . . . H7B H 0.389953 0.497270 0.262444 0.062 Uiso 1 1 calc R U . . . H7C H 0.319488 0.552106 0.276087 0.062 Uiso 1 1 calc R U . . . C1 C 0.34465(17) 0.8105(4) 0.50641(11) 0.0377(8) Uani 1 1 d . . . . . C16 C 0.14940(16) 0.4810(3) 0.31116(11) 0.0390(8) Uani 1 1 d . . . . . H16 H 0.108695 0.492821 0.290813 0.047 Uiso 1 1 calc R U . . . C20 C 0.33390(17) 0.4211(3) 0.40723(11) 0.0405(8) Uani 1 1 d . . . . . H20 H 0.367933 0.482983 0.403429 0.049 Uiso 1 1 calc R U . . . C27 C 0.25822(18) 0.9772(3) 0.35148(11) 0.0434(9) Uani 1 1 d . . . . . H27A H 0.268324 0.921057 0.327461 0.052 Uiso 1 1 calc R U . . . H27B H 0.291181 1.040843 0.350740 0.052 Uiso 1 1 calc R U . . . C17 C 0.16357(17) 0.3722(3) 0.32968(11) 0.0429(8) Uani 1 1 d . . . . . H17 H 0.133016 0.311194 0.321672 0.051 Uiso 1 1 calc R U . . . C5 C 0.47600(16) 0.5609(3) 0.33606(12) 0.0465(9) Uani 1 1 d . . . . . H5A H 0.507560 0.619924 0.349063 0.070 Uiso 1 1 calc R U . . . H5B H 0.496275 0.522358 0.310425 0.070 Uiso 1 1 calc R U . . . H5C H 0.468154 0.505952 0.360580 0.070 Uiso 1 1 calc R U . . . C6 C 0.41848(17) 0.7141(3) 0.28174(11) 0.0432(9) Uani 1 1 d . . . . . H6A H 0.374731 0.752722 0.272654 0.065 Uiso 1 1 calc R U . . . H6B H 0.436662 0.682453 0.253859 0.065 Uiso 1 1 calc R U . . . H6C H 0.451663 0.768330 0.296731 0.065 Uiso 1 1 calc R U . . . C13 C 0.50051(17) 0.6578(3) 0.46641(11) 0.0452(9) Uani 1 1 d . . . . . H13A H 0.452036 0.636489 0.459309 0.068 Uiso 1 1 calc R U . . . H13B H 0.513994 0.647029 0.499883 0.068 Uiso 1 1 calc R U . . . H13C H 0.529411 0.610342 0.448235 0.068 Uiso 1 1 calc R U . . . C8 C 0.45654(19) 0.9690(3) 0.39082(13) 0.0564(10) Uani 1 1 d D U . . . H8 H 0.413304 0.976091 0.406800 0.068 Uiso 1 1 calc R U . . . C12 C 0.58772(16) 0.8182(3) 0.46318(12) 0.0472(9) Uani 1 1 d . . . . . H12A H 0.615768 0.770687 0.444405 0.071 Uiso 1 1 calc R U . . . H12B H 0.602668 0.807570 0.496465 0.071 Uiso 1 1 calc R U . . . H12C H 0.593343 0.897817 0.454772 0.071 Uiso 1 1 calc R U . . . C26 C 0.2205(2) 0.9977(3) 0.42560(12) 0.0523(10) Uani 1 1 d . . . . . H26A H 0.246112 1.066438 0.436688 0.063 Uiso 1 1 calc R U . . . H26B H 0.206073 0.956126 0.452992 0.063 Uiso 1 1 calc R U . . . C28 C 0.18403(19) 1.0197(3) 0.34266(13) 0.0578(10) Uani 1 1 d . . . . . H28A H 0.155413 0.965772 0.322817 0.069 Uiso 1 1 calc R U . . . H28B H 0.182464 1.094548 0.327092 0.069 Uiso 1 1 calc R U . . . C10 C 0.4388(2) 1.0060(3) 0.33810(13) 0.0598(10) Uani 1 1 d . . . . . H10A H 0.479393 0.995558 0.320902 0.090 Uiso 1 1 calc R U . . . H10B H 0.425140 1.085885 0.336922 0.090 Uiso 1 1 calc R U . . . H10C H 0.400736 0.959586 0.323805 0.090 Uiso 1 1 calc R U . . . C21 C 0.37100(19) 0.3071(3) 0.39953(12) 0.0554(10) Uani 1 1 d . . . . . H21A H 0.341060 0.244172 0.406776 0.083 Uiso 1 1 calc R U . . . H21B H 0.414059 0.303713 0.420125 0.083 Uiso 1 1 calc R U . . . H21C H 0.381272 0.301697 0.366848 0.083 Uiso 1 1 calc R U . . . C22 C 0.3131(2) 0.4285(4) 0.45801(11) 0.0667(12) Uani 1 1 d . . . . . H22A H 0.292918 0.502993 0.463026 0.100 Uiso 1 1 calc R U . . . H22B H 0.354012 0.417813 0.480189 0.100 Uiso 1 1 calc R U . . . H22C H 0.279185 0.369464 0.462872 0.100 Uiso 1 1 calc R U . . . C25 C 0.09784(18) 0.7213(3) 0.30264(15) 0.0636(11) Uani 1 1 d . . . . . H25A H 0.071409 0.673537 0.279494 0.095 Uiso 1 1 calc R U . . . H25B H 0.090320 0.801137 0.294348 0.095 Uiso 1 1 calc R U . . . H25C H 0.082623 0.707233 0.333685 0.095 Uiso 1 1 calc R U . . . C29 C 0.1586(2) 1.0282(4) 0.39190(15) 0.0710(12) Uani 1 1 d . . . . . H29A H 0.142639 1.105934 0.397917 0.085 Uiso 1 1 calc R U . . . H29B H 0.120136 0.974812 0.395040 0.085 Uiso 1 1 calc R U . . . C9 C 0.5095(2) 1.0490(4) 0.41541(17) 0.0826(14) Uani 1 1 d D U . . . H9A H 0.512818 1.035181 0.449210 0.124 Uiso 1 1 calc R U . . . H9B H 0.495236 1.127445 0.409027 0.124 Uiso 1 1 calc R U . . . H9C H 0.554521 1.035863 0.403807 0.124 Uiso 1 1 calc R U . . . C24 C 0.1995(2) 0.7123(4) 0.25378(14) 0.0766(14) Uani 1 1 d . . . . . H24A H 0.249470 0.701548 0.254890 0.115 Uiso 1 1 calc R U . . . H24B H 0.187688 0.789442 0.243391 0.115 Uiso 1 1 calc R U . . . H24C H 0.176222 0.657934 0.231813 0.115 Uiso 1 1 calc R U . . . H2A H 0.3351(17) 0.752(3) 0.5767(12) 0.052(10) Uiso 1 1 d . . . . . H2B H 0.3075(14) 0.874(3) 0.5661(10) 0.032(9) Uiso 1 1 d . . . . . H1A H 0.3550(14) 0.883(3) 0.4953(10) 0.028(8) Uiso 1 1 d . . . . . H1B H 0.3841(19) 0.752(3) 0.5053(13) 0.065(11) Uiso 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 Ni1 0.0241(3) 0.0335(3) 0.0199(3) -0.0022(2) 0.0064(2) -0.0017(2) P1 0.0243(4) 0.0487(6) 0.0297(4) 0.0009(4) 0.0041(3) -0.0072(4) Mg1 0.0251(5) 0.0299(6) 0.0202(5) -0.0019(4) 0.0064(4) 0.0001(4) O1 0.0441(13) 0.0384(13) 0.0279(12) 0.0037(10) 0.0121(10) 0.0131(10) N1 0.0246(12) 0.0307(14) 0.0230(12) -0.0027(11) 0.0047(10) -0.0023(11) N2 0.0208(12) 0.0303(14) 0.0198(12) -0.0036(10) 0.0022(9) 0.0004(10) C15 0.0310(17) 0.0339(19) 0.0217(15) -0.0020(13) 0.0042(12) -0.0050(14) C14 0.0260(16) 0.0301(18) 0.0192(15) -0.0042(13) 0.0066(12) -0.0031(13) C3 0.0217(15) 0.0329(18) 0.0162(14) 0.0038(13) 0.0013(11) 0.0040(13) C19 0.0385(18) 0.0332(19) 0.0211(16) -0.0036(14) 0.0045(13) 0.0020(15) C4 0.0277(16) 0.045(2) 0.0215(15) -0.0054(14) 0.0087(12) 0.0037(14) C18 0.058(2) 0.0283(19) 0.0381(19) 0.0001(15) 0.0041(17) -0.0038(17) C11 0.0268(16) 0.046(2) 0.0309(17) -0.0033(14) 0.0022(13) -0.0009(14) C2 0.0284(17) 0.047(2) 0.0272(18) -0.0080(18) 0.0061(14) -0.0061(16) C23 0.0291(17) 0.043(2) 0.0378(19) 0.0032(16) -0.0061(14) -0.0037(15) C7 0.045(2) 0.051(2) 0.0307(17) -0.0115(16) 0.0138(15) 0.0062(16) C1 0.0332(19) 0.053(2) 0.0286(18) -0.0038(17) 0.0106(14) -0.0090(18) C16 0.0344(18) 0.049(2) 0.0324(18) -0.0073(16) -0.0032(14) -0.0077(16) C20 0.051(2) 0.033(2) 0.0364(19) 0.0009(15) -0.0010(15) 0.0086(16) C27 0.060(2) 0.039(2) 0.0328(19) 0.0049(16) 0.0139(16) 0.0047(17) C17 0.049(2) 0.036(2) 0.043(2) -0.0056(17) 0.0034(17) -0.0123(17) C5 0.0369(19) 0.062(2) 0.042(2) -0.0105(17) 0.0101(15) 0.0159(17) C6 0.0405(19) 0.064(2) 0.0278(17) -0.0065(16) 0.0166(14) -0.0033(17) C13 0.041(2) 0.056(2) 0.0386(19) 0.0049(17) 0.0013(15) -0.0045(17) C8 0.055(2) 0.050(2) 0.062(2) 0.0200(18) -0.0093(18) -0.0181(17) C12 0.0343(19) 0.059(2) 0.046(2) 0.0042(18) -0.0037(15) -0.0005(17) C26 0.076(3) 0.043(2) 0.041(2) -0.0050(17) 0.0252(19) 0.0166(19) C28 0.067(3) 0.049(2) 0.053(2) 0.0013(19) -0.014(2) 0.014(2) C10 0.059(2) 0.057(3) 0.062(3) 0.015(2) -0.0003(19) -0.005(2) C21 0.067(3) 0.051(2) 0.046(2) -0.0037(18) -0.0051(19) 0.025(2) C22 0.086(3) 0.080(3) 0.032(2) -0.003(2) -0.0035(19) 0.041(2) C25 0.048(2) 0.056(3) 0.087(3) 0.014(2) 0.006(2) 0.0084(19) C29 0.059(3) 0.073(3) 0.083(3) 0.010(2) 0.017(2) 0.031(2) C9 0.082(3) 0.055(3) 0.105(4) -0.014(2) -0.017(3) -0.014(2) C24 0.086(3) 0.085(3) 0.063(3) 0.041(2) 0.026(2) 0.030(3) 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' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 Mg1 Ni1 Mg1 180.0 . 7_566 ? C2 Ni1 Mg1 111.42(9) . . ? C2 Ni1 Mg1 111.42(9) 7_566 7_566 ? C2 Ni1 Mg1 68.58(9) . 7_566 ? C2 Ni1 Mg1 68.58(9) 7_566 . ? C2 Ni1 C2 180.0 . 7_566 ? C2 Ni1 C1 135.07(12) . 7_566 ? C2 Ni1 C1 44.92(12) . . ? C2 Ni1 C1 135.08(12) 7_566 . ? C2 Ni1 C1 44.93(12) 7_566 7_566 ? C1 Ni1 Mg1 66.53(9) 7_566 7_566 ? C1 Ni1 Mg1 66.54(9) . . ? C1 Ni1 Mg1 113.46(9) . 7_566 ? C1 Ni1 Mg1 113.47(9) 7_566 . ? C1 Ni1 C1 180.0 . 7_566 ? N1 P1 C11 100.59(12) . . ? N1 P1 C8 98.79(14) . . ? C11 P1 C8 101.19(15) . . ? Ni1 Mg1 C3 148.29(7) . . ? Ni1 Mg1 C2 45.18(7) . 7_566 ? O1 Mg1 Ni1 101.96(6) . . ? O1 Mg1 N1 101.01(9) . . ? O1 Mg1 N2 110.04(9) . . ? O1 Mg1 C3 109.04(8) . . ? O1 Mg1 C2 95.37(11) . 7_566 ? O1 Mg1 C1 102.71(12) . . ? N1 Mg1 Ni1 146.20(7) . . ? N1 Mg1 C3 31.64(8) . . ? N1 Mg1 C2 153.98(11) . 7_566 ? N1 Mg1 C1 104.62(10) . . ? N2 Mg1 Ni1 129.27(7) . . ? N2 Mg1 N1 62.90(9) . . ? N2 Mg1 C3 31.28(8) . . ? N2 Mg1 C2 92.57(10) . 7_566 ? N2 Mg1 C1 146.51(12) . . ? C2 Mg1 C3 123.24(11) 7_566 . ? C1 Mg1 Ni1 45.98(8) . . ? C1 Mg1 C3 129.12(11) . . ? C1 Mg1 C2 91.15(11) . 7_566 ? C27 O1 Mg1 132.10(18) . . ? C27 O1 C26 104.8(2) . . ? C26 O1 Mg1 122.14(18) . . ? P1 N1 Mg1 139.93(13) . . ? C3 N1 P1 128.32(19) . . ? C3 N1 Mg1 91.66(16) . . ? C14 N2 Mg1 133.41(17) . . ? C3 N2 Mg1 93.79(16) . . ? C3 N2 C14 130.1(2) . . ? C14 C15 C23 120.8(3) . . ? C16 C15 C14 119.0(3) . . ? C16 C15 C23 120.2(3) . . ? C15 C14 N2 119.6(2) . . ? C15 C14 C19 119.5(3) . . ? C19 C14 N2 120.3(2) . . ? N1 C3 Mg1 56.70(13) . . ? N1 C3 C4 122.9(2) . . ? N2 C3 Mg1 54.93(13) . . ? N2 C3 N1 111.6(2) . . ? N2 C3 C4 125.3(2) . . ? C4 C3 Mg1 178.1(2) . . ? C14 C19 C20 121.7(3) . . ? C18 C19 C14 118.9(3) . . ? C18 C19 C20 119.4(3) . . ? C7 C4 C3 114.6(2) . . ? C7 C4 C6 106.6(2) . . ? C5 C4 C3 112.2(2) . . ? C5 C4 C7 106.5(3) . . ? C5 C4 C6 110.4(3) . . ? C6 C4 C3 106.3(2) . . ? C19 C18 H18 119.1 . . ? C17 C18 C19 121.8(3) . . ? C17 C18 H18 119.1 . . ? P1 C11 H11 108.7 . . ? C13 C11 P1 110.9(2) . . ? C13 C11 H11 108.7 . . ? C13 C11 C12 110.0(3) . . ? C12 C11 P1 109.8(2) . . ? C12 C11 H11 108.7 . . ? Ni1 C2 Mg1 66.24(9) . 7_566 ? Ni1 C2 H2A 121.0(19) . . ? Ni1 C2 H2B 122.2(18) . . ? Mg1 C2 H2A 85.1(19) 7_566 . ? Mg1 C2 H2B 91.5(18) 7_566 . ? C1 C2 Ni1 67.84(17) . . ? C1 C2 Mg1 134.0(2) . 7_566 ? C1 C2 H2A 117.3(19) . . ? C1 C2 H2B 115.1(19) . . ? H2A C2 H2B 108(3) . . ? C15 C23 H23 107.1 . . ? C15 C23 C25 113.5(3) . . ? C15 C23 C24 112.0(3) . . ? C25 C23 H23 107.1 . . ? C24 C23 H23 107.1 . . ? C24 C23 C25 109.5(3) . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7B 109.5 . . ? C4 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? Ni1 C1 Mg1 67.49(10) . . ? Ni1 C1 H1A 121.8(18) . . ? Ni1 C1 H1B 117(2) . . ? Mg1 C1 H1A 85.6(17) . . ? Mg1 C1 H1B 91(2) . . ? C2 C1 Ni1 67.24(17) . . ? C2 C1 Mg1 134.7(2) . . ? C2 C1 H1A 116.8(18) . . ? C2 C1 H1B 112(2) . . ? H1A C1 H1B 114(3) . . ? C15 C16 H16 119.3 . . ? C17 C16 C15 121.4(3) . . ? C17 C16 H16 119.3 . . ? C19 C20 H20 107.2 . . ? C19 C20 C21 114.1(3) . . ? C19 C20 C22 110.3(3) . . ? C21 C20 H20 107.2 . . ? C22 C20 H20 107.2 . . ? C22 C20 C21 110.5(3) . . ? O1 C27 H27A 110.6 . . ? O1 C27 H27B 110.6 . . ? O1 C27 C28 105.5(3) . . ? H27A C27 H27B 108.8 . . ? C28 C27 H27A 110.6 . . ? C28 C27 H27B 110.6 . . ? C18 C17 C16 119.2(3) . . ? C18 C17 H17 120.4 . . ? C16 C17 H17 120.4 . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? P1 C8 H8 107.4 . . ? C10 C8 P1 106.2(3) . . ? C10 C8 H8 107.4 . . ? C9 C8 P1 117.7(3) . . ? C9 C8 H8 107.4 . . ? C9 C8 C10 110.4(3) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? O1 C26 H26A 110.9 . . ? O1 C26 H26B 110.9 . . ? O1 C26 C29 104.4(3) . . ? H26A C26 H26B 108.9 . . ? C29 C26 H26A 110.9 . . ? C29 C26 H26B 110.9 . . ? C27 C28 H28A 110.8 . . ? C27 C28 H28B 110.8 . . ? C27 C28 C29 104.5(3) . . ? H28A C28 H28B 108.9 . . ? C29 C28 H28A 110.8 . . ? C29 C28 H28B 110.8 . . ? C8 C10 H10A 109.5 . . ? C8 C10 H10B 109.5 . . ? C8 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C26 C29 C28 105.3(3) . . ? C26 C29 H29A 110.7 . . ? C26 C29 H29B 110.7 . . ? C28 C29 H29A 110.7 . . ? C28 C29 H29B 110.7 . . ? H29A C29 H29B 108.8 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 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 Mg1 2.4793(8) . ? Ni1 Mg1 2.4793(8) 7_566 ? Ni1 C2 1.922(3) . ? Ni1 C2 1.922(3) 7_566 ? Ni1 C1 1.930(3) . ? Ni1 C1 1.930(3) 7_566 ? P1 N1 1.721(2) . ? P1 C11 1.864(3) . ? P1 C8 1.885(4) . ? Mg1 O1 2.069(2) . ? Mg1 N1 2.143(2) . ? Mg1 N2 2.102(2) . ? Mg1 C3 2.562(3) . ? Mg1 C2 2.522(3) 7_566 ? Mg1 C1 2.462(3) . ? O1 C27 1.433(3) . ? O1 C26 1.447(3) . ? N1 C3 1.345(3) . ? N2 C14 1.414(3) . ? N2 C3 1.333(3) . ? C15 C14 1.404(4) . ? C15 C23 1.517(4) . ? C15 C16 1.389(4) . ? C14 C19 1.410(4) . ? C3 C4 1.560(4) . ? C19 C18 1.387(4) . ? C19 C20 1.514(4) . ? C4 C7 1.532(4) . ? C4 C5 1.523(4) . ? C4 C6 1.549(4) . ? C18 H18 0.9300 . ? C18 C17 1.369(4) . ? C11 H11 0.9800 . ? C11 C13 1.520(4) . ? C11 C12 1.533(4) . ? C2 C1 1.472(4) . ? C2 H2A 0.99(3) . ? C2 H2B 0.90(3) . ? C23 H23 0.9800 . ? C23 C25 1.522(4) . ? C23 C24 1.520(5) . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C1 H1A 0.92(3) . ? C1 H1B 1.01(4) . ? C16 H16 0.9300 . ? C16 C17 1.379(4) . ? C20 H20 0.9800 . ? C20 C21 1.522(4) . ? C20 C22 1.521(4) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C27 C28 1.497(5) . ? C17 H17 0.9300 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C8 H8 0.9800 . ? C8 C10 1.549(5) . ? C8 C9 1.491(5) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C26 C29 1.485(5) . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C28 C29 1.514(5) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C29 H29A 0.9700 . ? C29 H29B 0.9700 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ni1 C2 C1 Mg1 3.2(3) . . . . ? P1 N1 C3 Mg1 177.1(3) . . . . ? P1 N1 C3 N2 179.38(19) . . . . ? P1 N1 C3 C4 -5.1(4) . . . . ? Mg1 O1 C27 C28 131.1(2) . . . . ? Mg1 O1 C26 C29 -130.5(3) . . . . ? Mg1 N1 C3 N2 2.3(2) . . . . ? Mg1 N1 C3 C4 177.8(2) . . . . ? Mg1 N2 C14 C15 85.7(3) . . . . ? Mg1 N2 C14 C19 -86.1(3) . . . . ? Mg1 N2 C3 N1 -2.4(2) . . . . ? Mg1 N2 C3 C4 -177.7(2) . . . . ? Mg1 C2 C1 Ni1 3.1(3) 7_566 . . . ? Mg1 C2 C1 Mg1 6.3(7) 7_566 . . . ? O1 C27 C28 C29 20.4(4) . . . . ? O1 C26 C29 C28 -25.8(4) . . . . ? N1 P1 C11 C13 53.0(2) . . . . ? N1 P1 C11 C12 174.9(2) . . . . ? N1 P1 C8 C10 -84.1(2) . . . . ? N1 P1 C8 C9 151.6(3) . . . . ? N1 C3 C4 C7 179.9(3) . . . . ? N1 C3 C4 C5 58.3(4) . . . . ? N1 C3 C4 C6 -62.5(3) . . . . ? N2 C14 C19 C18 174.3(3) . . . . ? N2 C14 C19 C20 -2.7(4) . . . . ? N2 C3 C4 C7 -5.2(4) . . . . ? N2 C3 C4 C5 -126.8(3) . . . . ? N2 C3 C4 C6 112.3(3) . . . . ? C15 C14 C19 C18 2.5(4) . . . . ? C15 C14 C19 C20 -174.5(3) . . . . ? C15 C16 C17 C18 0.6(5) . . . . ? C14 N2 C3 Mg1 -163.0(3) . . . . ? C14 N2 C3 N1 -165.3(2) . . . . ? C14 N2 C3 C4 19.3(4) . . . . ? C14 C15 C23 C25 -140.7(3) . . . . ? C14 C15 C23 C24 94.5(3) . . . . ? C14 C15 C16 C17 1.9(4) . . . . ? C14 C19 C18 C17 0.1(4) . . . . ? C14 C19 C20 C21 -139.0(3) . . . . ? C14 C19 C20 C22 96.0(3) . . . . ? C3 N2 C14 C15 -118.0(3) . . . . ? C3 N2 C14 C19 70.2(4) . . . . ? C19 C18 C17 C16 -1.6(5) . . . . ? C18 C19 C20 C21 44.1(4) . . . . ? C18 C19 C20 C22 -80.9(4) . . . . ? C11 P1 N1 Mg1 52.3(2) . . . . ? C11 P1 N1 C3 -123.2(2) . . . . ? C11 P1 C8 C10 173.2(2) . . . . ? C11 P1 C8 C9 48.9(3) . . . . ? C23 C15 C14 N2 3.6(4) . . . . ? C23 C15 C14 C19 175.5(2) . . . . ? C23 C15 C16 C17 -177.0(3) . . . . ? C16 C15 C14 N2 -175.3(2) . . . . ? C16 C15 C14 C19 -3.5(4) . . . . ? C16 C15 C23 C25 38.2(4) . . . . ? C16 C15 C23 C24 -86.5(4) . . . . ? C20 C19 C18 C17 177.1(3) . . . . ? C27 O1 C26 C29 39.4(4) . . . . ? C27 C28 C29 C26 3.5(4) . . . . ? C8 P1 N1 Mg1 -50.9(2) . . . . ? C8 P1 N1 C3 133.6(3) . . . . ? C8 P1 C11 C13 154.3(2) . . . . ? C8 P1 C11 C12 -83.9(3) . . . . ? C26 O1 C27 C28 -37.3(3) . . . . ?