#------------------------------------------------------------------------------ #$Date: 2025-01-16 02:03:11 +0200 (Thu, 16 Jan 2025) $ #$Revision: 297345 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573702.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_1573702 _journal_paper_doi 10.1039/D4DT03495C _chemical_formula_moiety 'C96 H112 Mg2 N4 Ni O2 P2' _chemical_formula_sum 'C96 H113 Mg2 N4 Ni O2 P2' _chemical_formula_weight 1524.17 _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 mixed _atom_sites_solution_primary iterative _audit_creation_date 2024-11-20 _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 110.227(3) _cell_angle_beta 101.922(4) _cell_angle_gamma 108.780(4) _cell_formula_units_Z 2 _cell_length_a 15.0759(14) _cell_length_b 18.5965(17) _cell_length_c 20.2198(16) _cell_measurement_reflns_used 9790 _cell_measurement_temperature 120.00 _cell_measurement_theta_max 56.87 _cell_measurement_theta_min 2.44 _cell_volume 4702.6(8) _computing_cell_refinement 'SAINT V8.40B (2016)' _computing_data_reduction 'SAINT V8.40B (2016)' _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 120.00 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34138 _diffrn_reflns_av_R_equivalents 0.0741 _diffrn_reflns_av_unetI/netI 0.0563 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 108633 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 57.312 _diffrn_reflns_theta_min 2.884 _diffrn_source_current 3.57 _diffrn_source_power 0.2494002 _diffrn_source_voltage 69.86 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.643 _exptl_absorpt_correction_T_max 0.7512 _exptl_absorpt_correction_T_min 0.6199 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1526 before and 0.0731 after correction. The Ratio of minimum to maximum transmission is 0.8252. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear light white' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary white _exptl_crystal_density_diffrn 1.076 _exptl_crystal_description block _exptl_crystal_F_000 1630 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 1.020 _refine_diff_density_min -0.448 _refine_diff_density_rms 0.065 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 998 _refine_ls_number_reflns 19250 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.105 _refine_ls_R_factor_all 0.0807 _refine_ls_R_factor_gt 0.0573 _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^)+(0.0884P)^2^+1.3832P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1575 _refine_ls_wR_factor_ref 0.1692 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13971 _reflns_number_total 19250 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4dt03495c2.cif _cod_data_source_block ga220920b_0m_a _cod_original_cell_volume 4702.6(7) _cod_database_code 1573702 _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. ; _olex2_refinement_description ; 1. Restrained distances C2-H2A 1 with sigma of 0.02 Mg1-H2A 2.53 with sigma of 0.04 2.a Ternary CH refined with riding coordinates: C71(H71), C25(H25), C38(H38), C68(H68), C84(H84), C59(H59), C10(H10), C22(H22), C56(H56), C13(H13) 2.b Aromatic/amide H refined with riding coordinates: C64(H64), C20(H20), C66(H66), C83(H83), C18(H18), C77(H77), C46(H46), C90(H90), C73(H73), C31(H31), C82(H82), C81(H81), C96(H96), C79(H79), C40(H40), C47(H47), C80(H80), C76(H76), C92(H92), C41(H41), C75(H75), C86(H86), C27(H27), C30(H30), C94(H94), C44(H44), C50(H50), C33(H33), C48(H48), C74(H74), C37(H37), C29(H29), C89(H89), C95(H95), C93(H93), C49(H49), C88(H88), C42(H42), C28(H28), C87(H87), C36(H36), C35(H35), C43(H43), C34(H34) 2.c Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C70(H70A,H70B,H70C), C60(H60A,H60B, H60C), C24(H24A,H24B,H24C), C7(H7A,H7B,H7C), C69(H69A,H69B,H69C), C57(H57A, H57B,H57C), C11(H11A,H11B,H11C), C61(H61A,H61B,H61C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C14(H14A,H14B,H14C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL Ga220920b_0m_a.res in P-1 ga220920b_0m_a.res created by SHELXL-2018/3 at 09:46:05 on 05-Sep-2024 REM Old TITL Ga220920b_0m in P-1 REM SHELXT solution in P-1: R1 0.181, Rweak 0.018, Alpha 0.093 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C98 N4 O6 P4 Br CELL 1.34138 15.0759 18.5965 20.2198 110.227 101.922 108.78 ZERR 2 0.0014 0.0017 0.0016 0.003 0.004 0.004 LATT 1 SFAC C H Mg N Ni O P DISP C 0.0137 0.0067 57.1 DISP H 0 0 0.6 DISP Mg 0.1421 0.1346 1045 DISP N 0.0241 0.0134 109.9 DISP Ni -1.3357 3.2904 25038 DISP O 0.0389 0.0241 193.4 DISP P 0.2543 0.3332 2560.5 UNIT 192 226 4 8 2 4 4 DANG 2.53 Mg1 H2a DFIX 1 C2 H2a L.S. 10 PLAN 37 TEMP -153.15 CONF BOND LIST 6 MORE -1 BOND $H fmap 2 ABIN ACTA SHEL 999 0.79 OMIT -12 -2 4 OMIT 0 -1 2 OMIT 0 0 1 OMIT 0 1 0 OMIT -2 -7 2 OMIT -3 -7 14 OMIT -1 0 12 OMIT 7 -11 7 OMIT 2 11 1 OMIT -1 -1 3 OMIT 1 1 1 OMIT 0 -3 5 REM REM REM WGHT 0.088400 1.383200 FVAR 0.14996 NI01 5 0.568599 0.447365 0.729322 11.00000 0.02537 0.01990 = 0.02980 0.00806 0.00163 0.00707 P1 7 0.648499 0.764580 0.927467 11.00000 0.02958 0.02856 = 0.03139 0.00923 0.00790 0.01702 P2 7 0.176203 0.370029 0.577971 11.00000 0.03974 0.03160 = 0.03989 0.01390 0.01305 0.02092 MG1 3 0.689771 0.581809 0.842499 11.00000 0.02224 0.02069 = 0.03405 0.00398 0.00518 0.00680 MG2 3 0.406368 0.351228 0.623810 11.00000 0.02801 0.02001 = 0.03119 0.00852 0.00156 0.00600 N1 4 0.838713 0.667360 0.896576 11.00000 0.02225 0.02082 = 0.02325 0.00900 0.00575 0.01019 O1 6 0.450438 0.417070 0.821656 11.00000 0.03449 0.04387 = 0.04362 0.02042 0.00989 0.00596 O2 6 0.680598 0.344985 0.699693 11.00000 0.05036 0.03693 = 0.06584 0.02151 0.01983 0.02720 N4 4 0.313230 0.223844 0.573463 11.00000 0.02553 0.01863 = 0.02524 0.00698 0.00678 0.00895 N2 4 0.715400 0.705004 0.909119 11.00000 0.02232 0.02352 = 0.02663 0.00814 0.00594 0.01015 N3 4 0.255203 0.321188 0.583768 11.00000 0.03193 0.02359 = 0.03115 0.00893 0.00526 0.01283 C62 1 0.933335 0.664936 0.909550 11.00000 0.02206 0.01833 = 0.02353 0.00775 0.00380 0.00785 C63 1 0.978710 0.658128 0.974471 11.00000 0.02486 0.02037 = 0.02560 0.00998 0.00784 0.00922 C72 1 0.981669 0.658501 1.101226 11.00000 0.02426 0.03268 = 0.02412 0.01346 0.00893 0.01501 C5 1 0.231040 0.237069 0.557914 11.00000 0.02718 0.02343 = 0.01789 0.00664 0.00520 0.00906 C71 1 0.919294 0.646784 1.025509 11.00000 0.02504 0.02287 = 0.02423 0.00989 0.00706 0.01129 AFIX 13 H71 2 0.895016 0.692212 1.036695 11.00000 -1.20000 AFIX 0 C51 1 0.816103 0.731779 0.928277 11.00000 0.02500 0.02293 = 0.02007 0.01042 0.00518 0.00977 C78 1 0.825954 0.562067 0.983523 11.00000 0.02399 0.02686 = 0.02681 0.01449 0.00568 0.00964 C64 1 1.073371 0.658619 0.987431 11.00000 0.02559 0.02648 = 0.02483 0.01201 0.00512 0.01249 AFIX 43 H64 2 1.105156 0.656431 1.031988 11.00000 -1.20000 AFIX 0 C21 1 0.343893 0.116749 0.606357 11.00000 0.02990 0.02253 = 0.02626 0.00983 0.00756 0.00939 C25 1 0.315021 0.143496 0.425427 11.00000 0.03159 0.02491 = 0.02615 0.01058 0.00855 0.01284 AFIX 13 H25 2 0.257505 0.159078 0.426116 11.00000 -1.20000 AFIX 0 C65 1 1.122717 0.662257 0.936387 11.00000 0.02676 0.02849 = 0.03006 0.01459 0.00860 0.01515 C67 1 0.977192 0.659479 0.854761 11.00000 0.02476 0.02162 = 0.02633 0.01084 0.00467 0.00894 C26 1 0.289444 0.081598 0.343686 11.00000 0.04174 0.02717 = 0.02886 0.01509 0.01096 0.01848 C17 1 0.323453 0.104409 0.480103 11.00000 0.02823 0.02502 = 0.02645 0.01185 0.00647 0.01162 C20 1 0.349791 0.039195 0.583081 11.00000 0.04167 0.02485 = 0.02470 0.01021 0.00788 0.01371 AFIX 43 H20 2 0.361282 0.017955 0.618957 11.00000 -1.20000 AFIX 0 C38 1 0.361311 0.169768 0.688865 11.00000 0.03670 0.01923 = 0.02377 0.00646 0.00799 0.00855 AFIX 13 H38 2 0.388895 0.230168 0.697395 11.00000 -1.20000 AFIX 0 C16 1 0.323066 0.146457 0.552454 11.00000 0.02581 0.01942 = 0.02609 0.00760 0.00514 0.00755 C66 1 1.071170 0.658679 0.869349 11.00000 0.02847 0.03362 = 0.02740 0.01520 0.01157 0.01522 AFIX 43 H66 2 1.100943 0.655569 0.831976 11.00000 -1.20000 AFIX 0 C68 1 1.229401 0.670607 0.953914 11.00000 0.02566 0.04354 = 0.03188 0.01965 0.00832 0.01730 AFIX 13 H68 2 1.253092 0.673886 1.005309 11.00000 -1.20000 AFIX 0 C83 1 0.738294 0.554355 0.997484 11.00000 0.03248 0.03632 = 0.03803 0.02047 0.01164 0.01555 AFIX 43 H83 2 0.735472 0.602796 1.031995 11.00000 -1.20000 AFIX 0 C39 1 0.443264 0.163089 0.742463 11.00000 0.04516 0.02468 = 0.02105 0.00416 0.00663 0.01609 C84 1 0.922256 0.654513 0.779537 11.00000 0.02748 0.03040 = 0.02859 0.01519 0.00889 0.01340 AFIX 13 H84 2 0.849255 0.630123 0.771819 11.00000 -1.20000 AFIX 0 C45 1 0.265681 0.153624 0.706899 11.00000 0.03559 0.02939 = 0.02208 0.00941 0.00686 0.00819 C52 1 0.892232 0.826632 0.978805 11.00000 0.02843 0.02170 = 0.02714 0.00707 0.00331 0.00952 C85 1 0.934801 0.590922 0.714790 11.00000 0.03395 0.03524 = 0.02854 0.01633 0.00627 0.01860 C91 1 0.946992 0.740218 0.779152 11.00000 0.03792 0.03187 = 0.02957 0.01665 0.01492 0.01776 C8 1 0.070954 0.174520 0.446561 11.00000 0.02961 0.03445 = 0.03541 0.01252 0.00179 0.00897 AFIX 137 H8A 2 0.109083 0.167613 0.412851 11.00000 -1.50000 H8B 2 0.069956 0.230232 0.461484 11.00000 -1.50000 H8C 2 0.002067 0.130010 0.420288 11.00000 -1.50000 AFIX 0 C18 1 0.330611 0.027231 0.459597 11.00000 0.03798 0.02605 = 0.02427 0.00776 0.00793 0.01546 AFIX 43 H18 2 0.329350 -0.001865 0.410202 11.00000 -1.20000 AFIX 0 C77 1 0.985533 0.591454 1.115676 11.00000 0.03822 0.03163 = 0.03304 0.01427 0.00805 0.01739 AFIX 43 H77 2 0.947253 0.534913 1.077161 11.00000 -1.20000 AFIX 0 C32 1 0.407712 0.226068 0.450599 11.00000 0.04120 0.02778 = 0.03011 0.01118 0.01381 0.01102 C46 1 0.252330 0.221532 0.753184 11.00000 0.03744 0.03200 = 0.02862 0.00908 0.01050 0.00997 AFIX 43 H46 2 0.302748 0.277500 0.772110 11.00000 -1.20000 AFIX 0 C19 1 0.339540 -0.008143 0.509616 11.00000 0.04186 0.02302 = 0.02714 0.00819 0.00689 0.01515 C3 1 0.497891 0.433018 0.785879 11.00000 0.02949 0.02746 = 0.03689 0.01250 0.00042 0.00815 C9 1 0.108840 0.076166 0.491409 11.00000 0.02980 0.02474 = 0.03210 0.00903 0.00497 0.00273 AFIX 137 H9A 2 0.037384 0.037094 0.467024 11.00000 -1.50000 H9B 2 0.138496 0.068852 0.535175 11.00000 -1.50000 H9C 2 0.142958 0.064037 0.455434 11.00000 -1.50000 AFIX 0 C90 1 1.001985 0.614589 0.680268 11.00000 0.04115 0.04916 = 0.03620 0.02179 0.01657 0.02490 AFIX 43 H90 2 1.039044 0.672955 0.694225 11.00000 -1.20000 AFIX 0 C6 1 0.120868 0.167769 0.517389 11.00000 0.02467 0.02702 = 0.03249 0.01040 0.00537 0.00692 C53 1 1.003636 0.843759 0.998574 11.00000 0.02818 0.02246 = 0.03535 0.00918 0.00339 0.00506 AFIX 137 H53A 2 1.045670 0.904860 1.028206 11.00000 -1.50000 H53B 2 1.017414 0.823065 0.951982 11.00000 -1.50000 H53C 2 1.018709 0.814250 1.028114 11.00000 -1.50000 AFIX 0 C73 1 1.040179 0.740153 1.158594 11.00000 0.04210 0.03208 = 0.03022 0.01197 0.00421 0.01521 AFIX 43 H73 2 1.039076 0.786953 1.149903 11.00000 -1.20000 AFIX 0 C31 1 0.189844 0.027614 0.298971 11.00000 0.04405 0.02975 = 0.03152 0.01367 0.00960 0.01367 AFIX 43 H31 2 0.139023 0.028287 0.319889 11.00000 -1.20000 AFIX 0 C82 1 0.652984 0.475859 0.961405 11.00000 0.02666 0.04894 = 0.05159 0.03277 0.01101 0.01061 AFIX 43 H82 2 0.592970 0.471457 0.971224 11.00000 -1.20000 AFIX 0 C81 1 0.657387 0.405314 0.911598 11.00000 0.03516 0.03325 = 0.04752 0.02508 -0.00232 0.00302 AFIX 43 H81 2 0.600402 0.352026 0.887486 11.00000 -1.20000 AFIX 0 C96 1 0.870699 0.754149 0.741388 11.00000 0.04490 0.03567 = 0.02962 0.01667 0.00851 0.01879 AFIX 43 H96 2 0.804647 0.709812 0.715926 11.00000 -1.20000 AFIX 0 C59 1 0.559759 0.723301 0.830374 11.00000 0.03371 0.03310 = 0.03633 0.01333 0.00609 0.01848 AFIX 13 H59 2 0.534396 0.660222 0.804578 11.00000 -1.20000 AFIX 0 C79 1 0.827451 0.489944 0.932392 11.00000 0.03325 0.03017 = 0.03327 0.01503 0.00814 0.01278 AFIX 43 H79 2 0.886754 0.494000 0.921523 11.00000 -1.20000 AFIX 0 C40 1 0.537795 0.185203 0.736937 11.00000 0.03974 0.02822 = 0.03553 0.00686 0.00554 0.01258 AFIX 43 H40 2 0.549572 0.203495 0.699838 11.00000 -1.20000 AFIX 0 C54 1 0.876000 0.860299 1.054344 11.00000 0.03783 0.02934 = 0.02794 0.00331 0.00330 0.01456 AFIX 137 H54A 2 0.880909 0.823986 1.079022 11.00000 -1.50000 H54B 2 0.809386 0.859925 1.044892 11.00000 -1.50000 H54C 2 0.927387 0.918388 1.087139 11.00000 -1.50000 AFIX 0 C4 1 0.636188 0.385338 0.710465 11.00000 0.03677 0.02726 = 0.03967 0.01454 0.00571 0.01093 C47 1 0.167629 0.209750 0.772385 11.00000 0.04349 0.04559 = 0.03537 0.01084 0.01714 0.01572 AFIX 43 H47 2 0.160222 0.257237 0.803926 11.00000 -1.20000 AFIX 0 C55 1 0.875494 0.878202 0.935892 11.00000 0.03631 0.02058 = 0.04040 0.01124 0.00241 0.00727 AFIX 137 H55A 2 0.923501 0.937861 0.966371 11.00000 -1.50000 H55B 2 0.806985 0.873600 0.926236 11.00000 -1.50000 H55C 2 0.885357 0.855925 0.887793 11.00000 -1.50000 AFIX 0 C58 1 0.515051 0.613319 0.926487 11.00000 0.03394 0.05533 = 0.04737 0.02913 0.01684 0.01927 AFIX 137 H58A 2 0.565360 0.590584 0.926761 11.00000 -1.50000 H58B 2 0.475146 0.596265 0.874271 11.00000 -1.50000 H58C 2 0.470920 0.591072 0.951004 11.00000 -1.50000 AFIX 0 C80 1 0.743662 0.411960 0.896871 11.00000 0.04410 0.02603 = 0.03423 0.01220 0.00110 0.00898 AFIX 43 H80 2 0.746327 0.363381 0.862437 11.00000 -1.20000 AFIX 0 C76 1 1.044451 0.606101 1.185464 11.00000 0.04917 0.04434 = 0.03494 0.02294 0.01129 0.02559 AFIX 43 H76 2 1.045157 0.559521 1.194710 11.00000 -1.20000 AFIX 0 C92 1 1.043740 0.806499 0.815858 11.00000 0.04048 0.03786 = 0.04094 0.02196 0.01053 0.01519 AFIX 43 H92 2 1.096856 0.798673 0.842434 11.00000 -1.20000 AFIX 0 C10 1 0.237269 0.439649 0.537510 11.00000 0.03980 0.03313 = 0.04503 0.01840 0.00967 0.01829 AFIX 13 H10 2 0.311155 0.470350 0.566548 11.00000 -1.20000 AFIX 0 C41 1 0.615279 0.181311 0.784001 11.00000 0.04789 0.03950 = 0.04584 0.00396 0.00140 0.02357 AFIX 43 H41 2 0.678819 0.195546 0.778419 11.00000 -1.20000 AFIX 0 C70 1 1.298385 0.753069 0.955615 11.00000 0.02839 0.04611 = 0.05098 0.01980 0.00970 0.01412 AFIX 137 H70A 2 1.279544 0.749701 0.904888 11.00000 -1.50000 H70B 2 1.368146 0.761082 0.972491 11.00000 -1.50000 H70C 2 1.291505 0.801068 0.990550 11.00000 -1.50000 AFIX 0 C75 1 1.102069 0.687619 1.241626 11.00000 0.04469 0.05736 = 0.03024 0.02087 0.00668 0.02731 AFIX 43 H75 2 1.142854 0.697313 1.289272 11.00000 -1.20000 AFIX 0 C22 1 0.335497 -0.097025 0.485279 11.00000 0.06654 0.02925 = 0.02998 0.00925 0.00811 0.02727 AFIX 13 H22 2 0.379751 -0.097541 0.529230 11.00000 -1.20000 AFIX 0 C2 1 0.622155 0.546359 0.706846 11.00000 0.04232 0.03784 = 0.04222 0.01716 0.01805 0.01927 C60 1 0.616181 0.761576 0.786784 11.00000 0.05278 0.04608 = 0.04014 0.02188 0.00969 0.02194 AFIX 137 H60A 2 0.639594 0.823286 0.810844 11.00000 -1.50000 H60B 2 0.571057 0.737852 0.734557 11.00000 -1.50000 H60C 2 0.673879 0.748004 0.787149 11.00000 -1.50000 AFIX 0 C86 1 0.880597 0.505050 0.692615 11.00000 0.04241 0.03554 = 0.03488 0.01313 0.00651 0.01516 AFIX 43 H86 2 0.833852 0.487770 0.715388 11.00000 -1.20000 AFIX 0 C27 1 0.362256 0.077589 0.312295 11.00000 0.04970 0.04825 = 0.03834 0.01536 0.01800 0.02163 AFIX 43 H27 2 0.430934 0.113927 0.342188 11.00000 -1.20000 AFIX 0 C30 1 0.163619 -0.027635 0.223598 11.00000 0.05807 0.03137 = 0.03154 0.00754 0.00437 0.01595 AFIX 43 H30 2 0.094950 -0.063079 0.193069 11.00000 -1.20000 AFIX 0 C56 1 0.567261 0.709351 0.968939 11.00000 0.03701 0.04831 = 0.04241 0.01889 0.01998 0.02679 AFIX 13 H56 2 0.513393 0.729624 0.969607 11.00000 -1.20000 AFIX 0 C94 1 0.985036 0.896755 0.776413 11.00000 0.07005 0.03539 = 0.04438 0.02513 0.01754 0.02186 AFIX 43 H94 2 0.997755 0.949961 0.775846 11.00000 -1.20000 AFIX 0 C24 1 0.369005 -0.125800 0.419679 11.00000 0.05516 0.03355 = 0.04479 0.00799 0.00831 0.02558 AFIX 137 H24A 2 0.324488 -0.128324 0.375274 11.00000 -1.50000 H24B 2 0.366487 -0.182192 0.408701 11.00000 -1.50000 H24C 2 0.437878 -0.085638 0.432307 11.00000 -1.50000 AFIX 0 C44 1 0.428434 0.137480 0.797427 11.00000 0.06352 0.05852 = 0.03642 0.02409 0.02033 0.03637 AFIX 43 H44 2 0.364523 0.121511 0.802363 11.00000 -1.20000 AFIX 0 C7 1 0.063452 0.181172 0.571916 11.00000 0.03223 0.03937 = 0.04300 0.01508 0.01266 0.01008 AFIX 137 H7A 2 0.061304 0.236321 0.584927 11.00000 -1.50000 H7B 2 0.097616 0.179662 0.617910 11.00000 -1.50000 H7C 2 -0.005112 0.136066 0.547621 11.00000 -1.50000 AFIX 0 C50 1 0.190486 0.072222 0.680630 11.00000 0.04956 0.03188 = 0.03407 0.01129 0.01726 0.00867 AFIX 43 H50 2 0.197047 0.024405 0.648759 11.00000 -1.20000 AFIX 0 C33 1 0.397382 0.282732 0.421734 11.00000 0.05994 0.03618 = 0.04993 0.02325 0.01933 0.01573 AFIX 43 H33 2 0.332856 0.271029 0.390841 11.00000 -1.20000 AFIX 0 C69 1 1.236688 0.595187 0.898331 11.00000 0.03770 0.04766 = 0.05672 0.02113 0.01560 0.02603 AFIX 137 H69A 2 1.197588 0.543713 0.901395 11.00000 -1.50000 H69B 2 1.307058 0.604481 0.910651 11.00000 -1.50000 H69C 2 1.210123 0.588659 0.847048 11.00000 -1.50000 AFIX 0 C48 1 0.093659 0.128549 0.745507 11.00000 0.04181 0.05882 = 0.03684 0.01264 0.01872 0.00628 AFIX 43 H48 2 0.034821 0.119819 0.757864 11.00000 -1.20000 AFIX 0 C74 1 1.100206 0.755081 1.228288 11.00000 0.05161 0.04169 = 0.03280 0.00857 -0.00157 0.01815 AFIX 43 H74 2 1.139863 0.811528 1.266667 11.00000 -1.20000 AFIX 0 C37 1 0.501825 0.243455 0.495162 11.00000 0.03887 0.05523 = 0.05007 0.02510 0.01279 0.01016 AFIX 43 H37 2 0.510140 0.205290 0.514551 11.00000 -1.20000 AFIX 0 C29 1 0.236485 -0.031149 0.193181 11.00000 0.07439 0.04149 = 0.02834 0.00967 0.01611 0.02466 AFIX 43 H29 2 0.218433 -0.069266 0.141905 11.00000 -1.20000 AFIX 0 C89 1 1.015525 0.553341 0.625231 11.00000 0.06483 0.07386 = 0.04382 0.02775 0.02787 0.04522 AFIX 43 H89 2 1.061841 0.570216 0.602019 11.00000 -1.20000 AFIX 0 C1 1 0.528121 0.484305 0.648000 11.00000 0.04465 0.03378 = 0.05080 0.02105 0.01141 0.01502 C95 1 0.889708 0.831767 0.740397 11.00000 0.06205 0.04372 = 0.03738 0.02251 0.00806 0.02728 AFIX 43 H95 2 0.836551 0.840198 0.714667 11.00000 -1.20000 AFIX 0 C93 1 1.062474 0.883699 0.813612 11.00000 0.05462 0.03786 = 0.04352 0.02356 0.01373 0.01201 AFIX 43 H93 2 1.128667 0.927865 0.837669 11.00000 -1.20000 AFIX 0 C49 1 0.106549 0.060796 0.700725 11.00000 0.05233 0.04208 = 0.03607 0.01014 0.01686 -0.00371 AFIX 43 H49 2 0.056731 0.004911 0.683196 11.00000 -1.20000 AFIX 0 C57 1 0.628168 0.737506 1.051335 11.00000 0.06362 0.06371 = 0.03945 0.02074 0.02665 0.03221 AFIX 137 H57A 2 0.682943 0.719892 1.053310 11.00000 -1.50000 H57B 2 0.584438 0.711258 1.074168 11.00000 -1.50000 H57C 2 0.656073 0.799374 1.079223 11.00000 -1.50000 AFIX 0 C88 1 0.961846 0.468125 0.604263 11.00000 0.07363 0.06060 = 0.03739 0.01372 0.01328 0.04754 AFIX 43 H88 2 0.971900 0.426621 0.567205 11.00000 -1.20000 AFIX 0 C11 1 0.217806 0.384983 0.455252 11.00000 0.07343 0.04709 = 0.04645 0.02557 0.02000 0.02741 AFIX 137 H11A 2 0.243570 0.342276 0.452263 11.00000 -1.50000 H11B 2 0.251844 0.420880 0.434068 11.00000 -1.50000 H11C 2 0.145490 0.356643 0.426535 11.00000 -1.50000 AFIX 0 C42 1 0.599355 0.156648 0.838884 11.00000 0.07796 0.07057 = 0.03453 0.00991 0.00599 0.05333 AFIX 43 H42 2 0.652236 0.154607 0.872030 11.00000 -1.20000 AFIX 0 C13 1 0.212149 0.445668 0.677343 11.00000 0.06753 0.03773 = 0.04187 0.01053 0.01648 0.02723 AFIX 13 H13 2 0.170101 0.477646 0.676786 11.00000 -1.20000 AFIX 0 C28 1 0.335867 0.020927 0.237479 11.00000 0.07164 0.05963 = 0.04715 0.01861 0.03422 0.03469 AFIX 43 H28 2 0.386579 0.018157 0.216890 11.00000 -1.20000 AFIX 0 C61 1 0.470276 0.745446 0.831883 11.00000 0.04546 0.05870 = 0.05024 0.01872 0.00650 0.03355 AFIX 137 H61A 2 0.431035 0.715988 0.855291 11.00000 -1.50000 H61B 2 0.427827 0.727664 0.780170 11.00000 -1.50000 H61C 2 0.494839 0.806824 0.861152 11.00000 -1.50000 AFIX 0 C87 1 0.894100 0.443716 0.637095 11.00000 0.06318 0.03867 = 0.04109 0.01177 0.00172 0.02515 AFIX 43 H87 2 0.856322 0.385202 0.622181 11.00000 -1.20000 AFIX 0 C12 1 0.193097 0.503848 0.541555 11.00000 0.06477 0.05401 = 0.06422 0.03348 0.02231 0.03530 AFIX 137 H12A 2 0.119730 0.473945 0.519315 11.00000 -1.50000 H12B 2 0.217835 0.534568 0.513534 11.00000 -1.50000 H12C 2 0.213443 0.544139 0.594406 11.00000 -1.50000 AFIX 0 C36 1 0.584974 0.316894 0.511932 11.00000 0.03956 0.08161 = 0.06242 0.02391 0.01613 -0.00110 AFIX 43 H36 2 0.649626 0.329093 0.543022 11.00000 -1.20000 AFIX 0 C15 1 0.317739 0.510591 0.716832 11.00000 0.06141 0.06242 = 0.04670 0.01070 0.00473 0.03600 AFIX 137 H15A 2 0.362582 0.482498 0.718197 11.00000 -1.50000 H15B 2 0.327033 0.547124 0.768510 11.00000 -1.50000 H15C 2 0.333368 0.545047 0.689879 11.00000 -1.50000 AFIX 0 C23 1 0.226270 -0.160434 0.464930 11.00000 0.09731 0.02576 = 0.06846 0.01602 0.04131 0.01953 AFIX 137 H23A 2 0.204335 -0.141876 0.507664 11.00000 -1.50000 H23B 2 0.223422 -0.216978 0.453612 11.00000 -1.50000 H23C 2 0.182038 -0.162511 0.420656 11.00000 -1.50000 AFIX 0 C35 1 0.572027 0.372542 0.482355 11.00000 0.07650 0.05073 = 0.07707 0.02445 0.03585 -0.00941 AFIX 43 H35 2 0.628176 0.422672 0.493659 11.00000 -1.20000 AFIX 0 C43 1 0.506925 0.135034 0.845564 11.00000 0.09797 0.08696 = 0.03648 0.03502 0.02280 0.06013 AFIX 43 H43 2 0.496209 0.118123 0.883604 11.00000 -1.20000 AFIX 0 C34 1 0.478619 0.354819 0.437193 11.00000 0.08460 0.04134 = 0.06191 0.02518 0.02913 0.00804 AFIX 43 H34 2 0.470215 0.392167 0.416764 11.00000 -1.20000 AFIX 0 C14 1 0.181353 0.397170 0.721825 11.00000 0.13504 0.05567 = 0.05193 0.02275 0.05242 0.05214 AFIX 137 H14A 2 0.109081 0.360682 0.698446 11.00000 -1.50000 H14B 2 0.197104 0.437334 0.773859 11.00000 -1.50000 H14C 2 0.217980 0.362167 0.721903 11.00000 -1.50000 AFIX 0 H2A 2 0.618967 0.601505 0.727422 11.00000 0.07120 H1A 2 0.469624 0.503175 0.646712 11.00000 0.08547 H1B 2 0.519888 0.451422 0.586904 11.00000 0.07317 H2B 2 0.685789 0.550112 0.696838 11.00000 0.05551 HKLF 4 REM Ga220920b_0m_a.res in P-1 REM wR2 = 0.1692, GooF = S = 1.105, Restrained GooF = 1.105 for all data REM R1 = 0.0573 for 13971 Fo > 4sig(Fo) and 0.0807 for all 19250 data REM 998 parameters refined using 2 restraints END WGHT 0.0880 1.4173 REM Highest difference peak 1.020, deepest hole -0.448, 1-sigma level 0.065 Q1 1 0.5992 0.5614 0.6594 11.00000 0.05 1.02 Q2 1 0.2576 0.5458 0.7119 11.00000 0.05 0.54 Q3 1 0.2202 0.4084 0.5579 11.00000 0.05 0.38 Q4 1 0.6026 0.7342 0.9531 11.00000 0.05 0.38 Q5 1 0.3496 0.4973 0.5915 11.00000 0.05 0.37 Q6 1 0.2010 0.3989 0.6315 11.00000 0.05 0.36 Q7 1 0.5150 0.4181 0.7550 11.00000 0.05 0.35 Q8 1 0.5790 0.4994 0.6922 11.00000 0.05 0.30 Q9 1 0.4970 0.3809 0.4924 11.00000 0.05 0.30 Q10 1 0.2786 0.4495 0.6941 11.00000 0.05 0.29 Q11 1 0.3815 0.2971 0.4712 11.00000 0.05 0.29 Q12 1 0.6192 0.5297 0.7571 11.00000 0.05 0.27 Q13 1 0.3229 0.0948 0.3229 11.00000 0.05 0.26 Q14 1 0.3197 0.4496 0.8714 11.00000 0.05 0.26 Q15 1 0.9375 0.6472 0.9932 11.00000 0.05 0.26 Q16 1 1.0158 0.8524 0.9384 11.00000 0.05 0.26 Q17 1 0.1193 0.1188 0.7796 11.00000 0.05 0.26 Q18 1 0.4052 0.5147 0.6855 11.00000 0.05 0.26 Q19 1 0.4588 0.0799 0.8448 11.00000 0.05 0.25 Q20 1 0.6556 0.4383 0.7417 11.00000 0.05 0.25 Q21 1 0.2382 0.5866 0.7473 11.00000 0.05 0.25 Q22 1 0.3827 0.2946 0.7002 11.00000 0.05 0.25 Q23 1 1.0129 0.5464 1.0711 11.00000 0.05 0.25 Q24 1 0.2991 0.4013 0.4842 11.00000 0.05 0.25 Q25 1 0.2880 0.3108 0.6882 11.00000 0.05 0.25 Q26 1 0.4605 0.5278 0.9551 11.00000 0.05 0.25 Q27 1 0.3609 0.3926 0.4913 11.00000 0.05 0.24 Q28 1 0.7413 0.3002 0.8955 11.00000 0.05 0.24 Q29 1 0.2976 -0.1368 0.5189 11.00000 0.05 0.24 Q30 1 -0.0244 0.3343 0.6514 11.00000 0.05 0.24 Q31 1 0.7369 0.7128 0.8912 11.00000 0.05 0.23 Q32 1 0.6167 0.4725 0.7009 11.00000 0.05 0.23 Q33 1 1.0949 0.4885 1.1674 11.00000 0.05 0.23 Q34 1 0.4770 0.1599 0.5764 11.00000 0.05 0.22 Q35 1 0.3591 0.1575 0.8212 11.00000 0.05 0.22 Q36 1 0.3594 0.1460 0.6399 11.00000 0.05 0.22 Q37 1 0.0560 -0.2660 0.3788 11.00000 0.05 0.22 ; _shelx_res_checksum 15119 _shelx_fab_file ; -18 1 6 -0.4192 0.3025 -18 1 7 0.6692 0.0234 -18 1 8 0.1309 -0.2356 -18 1 9 0.8168 0.1638 -18 1 10 -0.3061 0.1956 -18 2 4 0.1215 0.2341 -18 2 5 -0.0449 0.1428 -18 2 6 0.9000 0.1580 -18 2 7 0.3539 -0.0486 -18 2 8 1.0171 0.0021 -18 2 9 0.9089 0.1250 -18 2 10 -0.7066 -0.0312 -18 2 11 2.3329 0.0615 -18 3 2 -0.3070 0.2165 -18 3 3 0.2789 0.1501 -18 3 4 0.5838 0.0642 -18 3 5 0.5591 0.0989 -18 3 6 0.7440 0.0996 -18 3 7 0.4101 0.0067 -18 3 8 2.0422 -0.0360 -18 3 9 -0.5585 0.0297 -18 3 10 0.7643 0.0166 -18 3 11 1.8958 0.1409 -18 3 12 0.2103 -0.0325 -18 4 1 -0.4536 0.2758 -18 4 2 -0.4130 -0.0060 -18 4 3 0.7092 0.0995 -18 4 4 0.6308 0.0685 -18 4 5 0.1561 0.0446 -18 4 6 0.8046 0.0107 -18 4 7 1.0596 -0.0223 -18 4 8 0.3238 -0.0132 -18 4 9 -0.1503 0.0150 -18 4 10 1.2962 0.0501 -18 4 11 0.6773 -0.0272 -18 4 12 -0.0243 0.0434 -18 5 1 -0.0167 -0.1026 -18 5 2 -0.8409 0.0888 -18 5 3 1.3249 0.0871 -18 5 4 0.0370 0.0015 -18 5 5 0.3879 -0.0748 -18 5 6 1.1175 0.0428 -18 5 7 -0.5207 -0.0239 -18 5 8 -0.3046 0.0060 -18 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6 0.3790 -0.0272 -18 9 7 1.4426 0.0618 -18 9 8 0.2987 -0.0187 -18 9 9 0.1773 0.0850 -18 9 10 1.9022 -0.0938 -18 10 1 0.3925 -0.0041 -18 10 2 1.8274 -0.0589 -18 10 3 0.7480 0.0218 -18 10 4 -1.2270 0.0396 -18 10 5 0.5044 0.0088 -18 10 6 0.6954 0.0884 -18 10 7 0.1474 0.0325 -18 10 8 -0.3778 0.0940 -18 10 9 1.3650 0.1020 -18 11 1 0.4028 -0.0556 -18 11 2 0.6157 -0.0279 -18 11 3 -1.2713 0.0246 -18 11 4 -0.8640 -0.0502 -18 11 5 0.6035 0.1187 -18 11 6 -0.6300 0.0530 -18 11 7 -0.4910 0.0836 -18 11 8 0.4002 0.2200 -18 12 1 -0.4450 -0.1475 -18 12 2 0.1349 0.0489 -18 12 3 -2.0294 -0.1543 -18 12 4 -0.5824 0.0345 -18 12 5 -0.5219 0.0847 -18 12 6 -0.7862 0.0759 -18 12 7 -0.2266 0.1703 -18 13 1 0.3529 -0.0204 -18 13 2 -0.4978 -0.0785 -18 13 3 -2.3796 -0.1795 -18 13 4 -0.3213 0.1176 -18 13 5 -0.5896 0.0376 -17 -2 6 0.1258 -0.0189 -17 -2 7 1.4153 0.1991 -17 -2 8 0.0785 -0.1022 -17 -2 9 -0.2357 -0.2273 -17 -2 10 0.1734 0.2169 -17 -2 11 -0.2480 0.1777 -17 -2 12 -0.2675 -0.1662 -17 -2 13 -1.1927 -0.1266 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-0.0949 -0.1145 14 3 3 -0.9577 0.1162 14 4 0 0.3170 0.3008 14 4 1 0.1986 -0.2608 14 4 2 -0.5652 -0.1867 14 5 0 0.1041 0.1810 14 5 1 -0.1069 -0.5475 15 -19 0 -0.5924 -0.4519 15 -19 1 -0.8745 0.1184 15 -19 2 -1.4236 0.2510 15 -19 3 0.1261 -0.3514 15 -19 4 -0.0103 -0.1624 15 -19 5 -0.9350 0.2850 15 -18 0 -0.2270 0.0132 15 -18 1 -0.9843 0.1277 15 -18 2 -0.1156 -0.1261 15 -18 3 0.4296 -0.1888 15 -18 4 -0.9648 0.2916 15 -18 5 -0.0582 -0.3257 15 -18 6 -0.5644 0.0135 15 -18 7 -0.5104 0.3762 15 -17 0 0.4560 0.0296 15 -17 1 -0.1910 -0.0384 15 -17 2 0.1086 -0.1180 15 -17 3 -0.9500 0.1556 15 -17 4 -0.3847 -0.1527 15 -17 5 0.6806 -0.0479 15 -17 6 -0.7695 0.3116 15 -17 7 -0.0762 -0.2621 15 -17 8 -1.6312 0.1042 15 -17 9 -2.0564 0.2418 15 -16 0 0.2415 -0.0570 15 -16 1 -0.5435 -0.0026 15 -16 2 -0.6893 -0.0338 15 -16 3 -0.9693 -0.0303 15 -16 4 1.2837 -0.0203 15 -16 5 -0.3734 0.2227 15 -16 6 -0.4141 -0.2169 15 -16 7 -1.2699 -0.0336 15 -16 8 -1.6229 0.2664 15 -16 9 -0.7750 -0.0924 15 -15 0 -1.1598 0.0621 15 -15 1 -0.1807 -0.0936 15 -15 2 -1.0296 -0.0007 15 -15 3 0.6467 -0.0259 15 -15 4 -0.1390 0.1733 15 -15 5 -0.5926 -0.1513 15 -15 6 -0.4925 -0.0333 15 -15 7 -0.9033 0.1333 15 -15 8 -1.1731 -0.0386 15 -15 9 -0.4794 -0.0983 15 -15 10 -0.1466 -0.1033 15 -14 0 -0.6489 -0.0415 15 -14 1 0.1764 0.0137 15 -14 2 -0.7129 -0.0121 15 -14 3 -0.0084 0.0555 15 -14 4 -1.0870 -0.0396 15 -14 5 0.4706 0.0334 15 -14 6 -0.2429 0.0169 15 -14 7 -0.9012 -0.0506 15 -14 8 -1.1929 0.0109 15 -14 9 -0.3149 -0.0664 15 -14 10 0.0109 -0.0067 15 -13 0 0.6373 0.0128 15 -13 1 -0.6563 0.0399 15 -13 2 -0.4090 -0.0015 15 -13 3 -1.1130 -0.0184 15 -13 4 0.5495 0.0864 15 -13 5 -0.0450 0.0125 15 -13 6 -0.1959 -0.0878 15 -13 7 -0.8714 0.0574 15 -13 8 -0.5191 0.0232 15 -13 9 -0.0576 -0.0921 15 -13 10 -0.1317 -0.0442 15 -12 0 0.2688 0.0241 15 -12 1 -0.0222 0.0244 15 -12 2 -1.0186 0.0194 15 -12 3 -0.1472 0.0078 15 -12 4 -0.0973 0.0501 15 -12 5 -0.4143 -0.0616 15 -12 6 0.5362 0.0561 15 -12 7 -0.3369 0.0280 15 -12 8 -0.4069 -0.0427 15 -12 9 0.5592 -0.0595 15 -12 10 -0.4323 0.0024 15 -11 0 0.8129 -0.0175 15 -11 1 0.1209 0.0823 15 -11 2 -1.7802 -0.0505 15 -11 3 0.0516 0.0112 15 -11 4 -0.9113 -0.0378 15 -11 5 0.6985 0.0890 15 -11 6 0.6669 -0.0249 15 -11 7 -0.8820 0.0005 15 -11 8 1.3636 -0.0481 15 -11 9 -0.2970 0.0158 15 -11 10 -0.1980 -0.0241 15 -10 0 1.0001 0.0500 15 -10 1 -1.9089 -0.0475 15 -10 2 -0.6561 -0.0065 15 -10 3 -0.5268 -0.0656 15 -10 4 -0.3221 0.0869 15 -10 5 0.7061 -0.0305 15 -10 6 -0.4838 -0.0028 15 -10 7 0.9321 -0.0623 15 -10 8 0.7055 0.0473 15 -10 9 -0.9849 -0.0025 15 -10 10 0.1273 0.0003 15 -9 0 -0.9620 -0.0400 15 -9 1 -0.7408 -0.0174 15 -9 2 -0.1061 -0.0327 15 -9 3 -1.2948 0.0260 15 -9 4 -0.0175 -0.0196 15 -9 5 0.1614 -0.0225 15 -9 6 -0.4149 -0.0741 15 -9 7 1.3303 0.0701 15 -9 8 -1.7799 0.0020 15 -9 9 0.9619 0.0570 15 -9 10 -0.7582 -0.1187 15 -8 0 -0.5605 -0.0172 15 -8 1 0.5298 0.0103 15 -8 2 -1.6206 -0.0068 15 -8 3 -0.8783 0.0090 15 -8 4 0.8145 -0.0731 15 -8 5 -1.2190 -0.0354 15 -8 6 0.2590 0.0499 15 -8 7 -1.5705 0.0368 15 -8 8 -0.1261 -0.0198 15 -8 9 0.1380 -0.0287 15 -8 10 -0.6814 -0.1584 15 -7 0 -0.1063 0.0298 15 -7 1 -0.5725 -0.0233 15 -7 2 -0.9604 0.0528 15 -7 3 0.2465 -0.0975 15 -7 4 -0.3163 0.0439 15 -7 5 -1.1692 -0.0263 15 -7 6 -1.0530 0.0935 15 -7 7 -2.0012 -0.1292 15 -7 8 0.3587 0.0714 15 -7 9 -1.0046 -0.2255 15 -6 0 -0.3553 -0.0367 15 -6 1 0.3332 0.0637 15 -6 2 -0.4692 -0.0530 15 -6 3 -0.4056 0.0520 15 -6 4 -0.4020 0.0070 15 -6 5 -0.5376 0.0283 15 -6 6 -3.1216 -0.1271 15 -6 7 -0.4223 0.1708 15 -6 8 -0.9959 -0.3483 15 -6 9 -0.5227 0.3312 15 -5 0 0.4417 0.0117 15 -5 1 0.0994 0.0380 15 -5 2 -1.1589 -0.0337 15 -5 3 0.0317 0.0698 15 -5 4 1.0464 0.0030 15 -5 5 -2.7318 -0.0830 15 -5 6 -1.4792 0.1714 15 -5 7 -0.6691 -0.2136 15 -5 8 -0.8112 -0.1118 15 -4 0 -0.5341 0.0156 15 -4 1 -0.2027 -0.0254 15 -4 2 -0.4969 0.0156 15 -4 3 1.3495 0.0200 15 -4 4 -0.6306 0.0424 15 -4 5 -2.0490 0.0051 15 -4 6 0.0569 0.1189 15 -4 7 -0.9660 -0.5378 15 -4 8 -0.1930 0.7038 15 -3 0 -0.0611 -0.0248 15 -3 1 0.5568 0.0266 15 -3 2 -0.0166 -0.0053 15 -3 3 0.3882 0.0596 15 -3 4 -1.5597 -0.0357 15 -3 5 0.7423 0.1855 15 -3 6 -0.3356 -0.3242 15 -3 7 0.3540 0.0693 15 -2 0 1.3121 0.0361 15 -2 1 -0.1251 0.0228 15 -2 2 -0.4170 -0.0306 15 -2 3 -1.5035 0.0009 15 -2 4 0.9670 0.0108 15 -2 5 1.1302 0.1819 15 -2 6 0.2479 -0.3985 15 -1 0 0.2707 -0.0077 15 -1 1 -0.5324 -0.0373 15 -1 2 -2.0512 0.0590 15 -1 3 -0.1981 -0.1283 15 -1 4 2.5517 0.1927 15 -1 5 0.0787 -0.0512 15 0 0 -0.4120 -0.0574 15 0 1 -1.3667 0.1043 15 0 2 -1.8843 0.0139 15 0 3 2.0669 -0.2350 15 0 4 0.7411 0.2582 15 1 0 -0.7781 0.0141 15 1 1 -1.7822 0.0682 15 1 2 0.0292 -0.2142 15 1 3 1.1969 -0.0987 15 2 0 -1.3087 -0.2043 15 2 1 -0.6647 -0.0815 15 2 2 0.5788 -0.1141 15 3 0 -0.3422 -0.4587 15 3 1 0.2652 0.1928 16 -18 0 -0.0764 -0.2073 16 -18 1 -0.2468 0.1089 16 -18 2 -1.2973 0.1867 16 -17 0 -0.2359 0.0124 16 -17 1 0.1124 0.0098 16 -17 2 -0.2070 -0.0657 16 -17 3 -0.8673 0.2394 16 -17 4 -2.3220 0.1872 16 -17 5 -0.0897 -0.1891 16 -16 0 0.8843 -0.0997 16 -16 1 0.4944 -0.0547 16 -16 2 -0.3074 0.0676 16 -16 3 -2.6958 0.2203 16 -16 4 -0.7824 -0.1827 16 -16 5 0.0310 0.3747 16 -16 6 0.5949 0.1874 16 -16 7 -0.3317 -0.2108 16 -15 0 0.6726 -0.0473 16 -15 1 -0.0617 -0.0776 16 -15 2 -1.5309 0.1595 16 -15 3 -1.4570 -0.0910 16 -15 4 0.1179 0.1940 16 -15 5 -0.2178 0.2351 16 -15 6 0.0311 0.0080 16 -15 7 -0.3250 0.0067 16 -14 0 -0.6663 -0.0635 16 -14 1 -0.4448 -0.0001 16 -14 2 -1.2143 0.0421 16 -14 3 -0.2338 0.0217 16 -14 4 -1.1073 0.1037 16 -14 5 -0.0068 0.1004 16 -14 6 -0.0769 0.1457 16 -14 7 0.3646 -0.0472 16 -14 8 0.0293 -0.0179 16 -13 0 -0.7742 -0.0581 16 -13 1 -0.8625 0.0599 16 -13 2 -0.6988 -0.0433 16 -13 3 -1.2879 0.0127 16 -13 4 -0.5275 0.0165 16 -13 5 0.3212 0.1876 16 -13 6 -0.4581 -0.0370 16 -13 7 0.3976 -0.1172 16 -13 8 -0.0424 0.0832 16 -12 0 -0.9486 0.0324 16 -12 1 -1.5604 -0.0553 16 -12 2 -0.5746 -0.0208 16 -12 3 -0.6895 0.0007 16 -12 4 0.3276 0.0631 16 -12 5 -1.0809 -0.0238 16 -12 6 -0.5139 -0.0955 16 -12 7 0.9275 -0.0055 16 -12 8 -0.9357 0.0474 16 -11 0 -1.5240 -0.0576 16 -11 1 -0.4795 -0.0042 16 -11 2 -0.0582 0.0033 16 -11 3 0.3649 0.0253 16 -11 4 -1.0525 -0.1065 16 -11 5 -1.2625 -0.0260 16 -11 6 0.5443 -0.0358 16 -11 7 -0.6522 0.0269 16 -11 8 -0.7820 -0.1251 16 -10 0 0.0519 0.0064 16 -10 1 -0.1927 -0.0010 16 -10 2 0.5068 0.0415 16 -10 3 0.2793 -0.1311 16 -10 4 -1.3724 0.0008 16 -10 5 -0.1983 -0.0274 16 -10 6 -0.5900 0.0759 16 -10 7 -1.2610 -0.2075 16 -10 8 0.5255 0.0395 16 -9 0 0.4687 -0.0229 16 -9 1 -0.6739 0.0131 16 -9 2 1.9365 -0.0591 16 -9 3 -0.1683 -0.0051 16 -9 4 -1.0855 0.0039 16 -9 5 -0.1425 0.1045 16 -9 6 -1.4323 -0.1877 16 -9 7 0.2760 -0.0327 16 -9 8 -0.5173 0.0699 16 -8 0 -0.2364 -0.0777 16 -8 1 0.9748 0.0284 16 -8 2 1.4150 -0.0329 16 -8 3 -1.0455 0.0820 16 -8 4 -0.2784 -0.0074 16 -8 5 -0.4928 -0.0046 16 -8 6 -0.3581 -0.1497 16 -8 7 0.0250 0.2111 16 -8 8 -0.3979 0.0111 16 -7 0 0.0647 0.0474 16 -7 1 0.4770 -0.0711 16 -7 2 -0.1623 0.1340 16 -7 3 -0.4159 -0.1069 16 -7 4 -0.1648 0.0815 16 -7 5 -0.4874 -0.1187 16 -7 6 0.8307 0.2941 16 -7 7 0.0064 -0.1185 16 -6 0 -0.8893 -0.0460 16 -6 1 -0.5002 0.0361 16 -6 2 -0.0261 -0.0288 16 -6 3 -0.5995 -0.0005 16 -6 4 -1.0954 -0.0491 16 -6 5 1.4867 0.3193 16 -6 6 0.7876 -0.1585 16 -6 7 0.7484 0.3948 16 -5 0 -0.6846 -0.0260 16 -5 1 -0.3431 0.0439 16 -5 2 -0.8382 -0.0717 16 -5 3 -1.8847 0.0009 16 -5 4 0.7330 0.1205 16 -5 5 1.6715 0.1140 16 -5 6 0.7496 -0.0054 16 -4 0 -0.4318 0.1099 16 -4 1 -1.2119 -0.1260 16 -4 2 -1.7492 0.0356 16 -4 3 -0.7095 -0.0894 16 -4 4 1.6577 0.3029 16 -4 5 0.2759 -0.2477 16 -3 0 -1.2640 -0.0528 16 -3 1 -1.0631 -0.0038 16 -3 2 -1.1559 -0.0718 16 -3 3 0.9623 0.1632 16 -3 4 -0.2725 -0.0534 16 -3 5 0.5426 0.1389 16 -2 0 -0.2833 0.0532 16 -2 1 -0.5957 0.1102 16 -2 2 0.4732 -0.1530 16 -2 3 -0.1527 0.2588 16 -2 4 -1.0111 -0.2869 16 -1 0 0.4085 0.3415 16 -1 1 0.1513 -0.1782 16 -1 2 0.5405 0.0641 16 -1 3 -1.5383 0.1143 16 0 0 0.2361 0.2111 16 0 1 0.7557 -0.1668 16 0 2 -0.7149 0.3630 16 1 0 0.7112 0.2358 17 -16 0 -0.8297 0.1875 17 -16 1 0.6484 0.0605 17 -16 2 2.3396 -0.2445 17 -15 0 0.1275 0.1052 17 -15 1 2.0025 -0.0680 17 -15 2 1.8887 -0.1076 17 -15 3 0.3130 -0.1667 17 -15 4 0.4746 -0.2885 17 -14 0 0.9392 0.0885 17 -14 1 2.3493 -0.1948 17 -14 2 1.2064 -0.0350 17 -14 3 1.4816 -0.1894 17 -14 4 0.0680 -0.1516 17 -14 5 -1.0224 -0.2758 17 -13 0 1.4441 -0.1268 17 -13 1 2.7192 -0.0488 17 -13 2 1.6735 0.0040 17 -13 3 1.1187 -0.1354 17 -13 4 -1.1121 -0.1943 17 -13 5 0.0652 -0.0509 17 -12 0 2.2839 -0.0879 17 -12 1 2.3423 0.0703 17 -12 2 0.8851 -0.0601 17 -12 3 -0.3822 -0.0809 17 -12 4 0.6373 0.0047 17 -12 5 -0.0440 0.0783 17 -12 6 -1.3223 0.0506 17 -11 0 1.4085 -0.0025 17 -11 1 1.2727 0.0103 17 -11 2 -0.6919 -0.0371 17 -11 3 0.8425 0.1251 17 -11 4 1.0791 0.0063 17 -11 5 -1.4721 0.0726 17 -11 6 0.2857 -0.0481 17 -10 0 0.6668 0.0259 17 -10 1 0.1618 -0.0239 17 -10 2 -1.1126 0.1477 17 -10 3 1.8610 -0.0207 17 -10 4 -0.4467 0.0709 17 -10 5 0.1684 -0.0996 17 -10 6 0.9796 0.2693 17 -9 0 0.5883 0.0567 17 -9 1 -1.7878 0.0393 17 -9 2 0.2405 -0.0156 17 -9 3 1.2224 -0.0015 17 -9 4 0.1556 -0.0060 17 -9 5 1.3006 0.0857 17 -8 0 -0.9139 -0.0270 17 -8 1 -0.8495 0.0064 17 -8 2 1.3334 -0.1406 17 -8 3 0.7268 0.1696 17 -8 4 1.0950 -0.1012 17 -8 5 1.1950 0.2450 17 -7 0 0.0571 0.0302 17 -7 1 0.7943 -0.1516 17 -7 2 0.9772 0.1669 17 -7 3 1.1642 -0.0963 17 -7 4 1.5300 0.1409 17 -7 5 0.7196 -0.2850 17 -6 0 0.9336 -0.0481 17 -6 1 0.5935 0.0535 17 -6 2 1.7448 0.0435 17 -6 3 1.7296 -0.0289 17 -6 4 0.5427 -0.1286 17 -5 0 0.1633 -0.0861 17 -5 1 1.8639 0.2475 17 -5 2 2.2369 -0.1341 17 -5 3 0.7006 0.0811 17 -4 0 1.1196 0.2470 17 -4 1 2.1697 0.0053 17 -4 2 1.3652 0.1273 17 -4 3 -0.4092 -0.3101 17 -3 0 1.0437 0.0942 17 -3 1 1.4040 0.0070 17 -3 2 0.3319 0.0860 17 -2 0 0.3432 -0.2794 17 -2 1 0.8542 0.3776 17 -1 0 0.4858 -0.0051 18 -13 0 -2.1914 0.2273 18 -13 1 -1.3938 -0.0752 18 -12 0 -1.7459 -0.0260 18 -12 1 -1.2618 0.0435 18 -12 2 0.2735 0.1104 18 -11 0 -1.3549 -0.0332 18 -11 1 -0.3634 0.0776 18 -11 2 -0.1234 -0.1322 18 -10 0 -1.0796 -0.0190 18 -10 1 0.8821 -0.1077 18 -10 2 -1.6437 0.0446 18 -9 0 1.1525 -0.0524 18 -9 1 -0.2443 0.0068 18 -9 2 -1.4893 0.1021 18 -8 0 0.6621 -0.0486 18 -8 1 -1.2861 0.1574 18 -8 2 -0.8851 -0.2733 18 -7 0 -0.4829 0.0750 18 -7 1 -0.6891 -0.1970 18 -6 0 0.4490 -0.0239 18 -6 1 -1.7590 -0.3029 18 -5 0 -0.7834 -0.3834 0 0 0 0.0 0.0 ; _shelx_fab_checksum 1686 _olex2_submission_special_instructions 'No special instructions were received' 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 Ni01 Ni 0.56860(3) 0.44736(2) 0.72932(2) 0.02817(11) Uani 1 1 d . . . . . P1 P 0.64850(5) 0.76458(4) 0.92747(4) 0.03035(16) Uani 1 1 d . . . . . P2 P 0.17620(6) 0.37003(4) 0.57797(4) 0.03630(17) Uani 1 1 d . . . . . Mg1 Mg 0.68977(6) 0.58181(5) 0.84250(5) 0.0298(2) Uani 1 1 d D . . . . Mg2 Mg 0.40637(6) 0.35123(5) 0.62381(5) 0.0301(2) Uani 1 1 d . . . . . N1 N 0.83871(14) 0.66736(12) 0.89658(11) 0.0225(4) Uani 1 1 d . . . . . O1 O 0.45044(15) 0.41707(13) 0.82166(11) 0.0442(5) Uani 1 1 d . . . . . O2 O 0.68060(16) 0.34498(13) 0.69969(13) 0.0492(5) Uani 1 1 d . . . . . N4 N 0.31323(15) 0.22384(12) 0.57346(11) 0.0246(4) Uani 1 1 d . . . . . N2 N 0.71540(15) 0.70500(12) 0.90912(11) 0.0255(4) Uani 1 1 d . . . . . N3 N 0.25520(16) 0.32119(13) 0.58377(12) 0.0307(5) Uani 1 1 d . . . . . C62 C 0.93334(17) 0.66494(14) 0.90955(13) 0.0228(5) Uani 1 1 d . . . . . C63 C 0.97871(18) 0.65813(14) 0.97447(13) 0.0240(5) Uani 1 1 d . . . . . C72 C 0.98167(18) 0.65850(16) 1.10123(13) 0.0259(5) Uani 1 1 d . . . . . C5 C 0.23104(18) 0.23707(15) 0.55791(13) 0.0246(5) Uani 1 1 d . . . . . C71 C 0.91929(18) 0.64678(15) 1.02551(13) 0.0242(5) Uani 1 1 d . . . . . H71 H 0.895016 0.692212 1.036695 0.029 Uiso 1 1 calc R U . . . C51 C 0.81610(18) 0.73178(14) 0.92828(13) 0.0231(5) Uani 1 1 d . . . . . C78 C 0.82595(18) 0.56207(15) 0.98352(14) 0.0261(5) Uani 1 1 d . . . . . C64 C 1.07337(18) 0.65862(15) 0.98743(14) 0.0258(5) Uani 1 1 d . . . . . H64 H 1.105156 0.656431 1.031988 0.031 Uiso 1 1 calc R U . . . C21 C 0.34389(19) 0.11675(15) 0.60636(14) 0.0275(5) Uani 1 1 d . . . . . C25 C 0.31502(19) 0.14350(15) 0.42543(14) 0.0279(5) Uani 1 1 d . . . . . H25 H 0.257505 0.159078 0.426116 0.033 Uiso 1 1 calc R U . . . C65 C 1.12272(18) 0.66226(15) 0.93639(14) 0.0273(5) Uani 1 1 d . . . . . C67 C 0.97719(18) 0.65948(14) 0.85476(13) 0.0253(5) Uani 1 1 d . . . . . C26 C 0.2894(2) 0.08160(16) 0.34369(14) 0.0310(6) Uani 1 1 d . . . . . C17 C 0.32345(18) 0.10441(15) 0.48010(14) 0.0270(5) Uani 1 1 d . . . . . C20 C 0.3498(2) 0.03919(15) 0.58308(14) 0.0315(6) Uani 1 1 d . . . . . H20 H 0.361282 0.017955 0.618957 0.038 Uiso 1 1 calc R U . . . C38 C 0.3613(2) 0.16977(15) 0.68886(13) 0.0290(6) Uani 1 1 d . . . . . H38 H 0.388895 0.230168 0.697395 0.035 Uiso 1 1 calc R U . . . C16 C 0.32307(18) 0.14646(14) 0.55245(14) 0.0259(5) Uani 1 1 d . . . . . C66 C 1.07117(19) 0.65868(16) 0.86935(14) 0.0285(5) Uani 1 1 d . . . . . H66 H 1.100943 0.655569 0.831976 0.034 Uiso 1 1 calc R U . . . C68 C 1.22940(19) 0.67061(17) 0.95391(15) 0.0324(6) Uani 1 1 d . . . . . H68 H 1.253092 0.673886 1.005309 0.039 Uiso 1 1 calc R U . . . C83 C 0.7383(2) 0.55436(17) 0.99748(16) 0.0343(6) Uani 1 1 d . . . . . H83 H 0.735472 0.602796 1.031995 0.041 Uiso 1 1 calc R U . . . C39 C 0.4433(2) 0.16309(16) 0.74246(14) 0.0328(6) Uani 1 1 d . . . . . C84 C 0.92226(19) 0.65451(16) 0.77954(14) 0.0281(5) Uani 1 1 d . . . . . H84 H 0.849255 0.630123 0.771819 0.034 Uiso 1 1 calc R U . . . C45 C 0.2657(2) 0.15362(16) 0.70690(14) 0.0319(6) Uani 1 1 d . . . . . C52 C 0.89223(19) 0.82663(15) 0.97881(14) 0.0285(6) Uani 1 1 d . . . . . C85 C 0.9348(2) 0.59092(17) 0.71479(14) 0.0317(6) Uani 1 1 d . . . . . C91 C 0.9470(2) 0.74022(16) 0.77915(14) 0.0309(6) Uani 1 1 d . . . . . C8 C 0.0710(2) 0.17452(17) 0.44656(15) 0.0372(6) Uani 1 1 d . . . . . H8A H 0.109083 0.167613 0.412851 0.056 Uiso 1 1 calc R U . . . H8B H 0.069956 0.230232 0.461484 0.056 Uiso 1 1 calc R U . . . H8C H 0.002067 0.130010 0.420288 0.056 Uiso 1 1 calc R U . . . C18 C 0.3306(2) 0.02723(16) 0.45960(14) 0.0306(6) Uani 1 1 d . . . . . H18 H 0.329350 -0.001865 0.410202 0.037 Uiso 1 1 calc R U . . . C77 C 0.9855(2) 0.59145(17) 1.11568(15) 0.0345(6) Uani 1 1 d . . . . . H77 H 0.947253 0.534913 1.077161 0.041 Uiso 1 1 calc R U . . . C32 C 0.4077(2) 0.22607(16) 0.45060(15) 0.0344(6) Uani 1 1 d . . . . . C46 C 0.2523(2) 0.22153(17) 0.75318(15) 0.0357(6) Uani 1 1 d . . . . . H46 H 0.302748 0.277500 0.772110 0.043 Uiso 1 1 calc R U . . . C19 C 0.3395(2) -0.00814(15) 0.50962(14) 0.0322(6) Uani 1 1 d . . . . . C3 C 0.4979(2) 0.43302(16) 0.78588(16) 0.0350(6) Uani 1 1 d . . . . . C9 C 0.1088(2) 0.07617(15) 0.49141(15) 0.0337(6) Uani 1 1 d . . . . . H9A H 0.037384 0.037094 0.467024 0.050 Uiso 1 1 calc R U . . . H9B H 0.138496 0.068852 0.535175 0.050 Uiso 1 1 calc R U . . . H9C H 0.142958 0.064037 0.455434 0.050 Uiso 1 1 calc R U . . . C90 C 1.0020(2) 0.6146(2) 0.68027(16) 0.0392(7) Uani 1 1 d . . . . . H90 H 1.039044 0.672955 0.694225 0.047 Uiso 1 1 calc R U . . . C6 C 0.12087(19) 0.16777(16) 0.51739(15) 0.0310(6) Uani 1 1 d . . . . . C53 C 1.00364(19) 0.84376(16) 0.99857(15) 0.0329(6) Uani 1 1 d . . . . . H53A H 1.045670 0.904860 1.028206 0.049 Uiso 1 1 calc R U . . . H53B H 1.017414 0.823065 0.951982 0.049 Uiso 1 1 calc R U . . . H53C H 1.018709 0.814250 1.028114 0.049 Uiso 1 1 calc R U . . . C73 C 1.0402(2) 0.74015(17) 1.15859(15) 0.0371(6) Uani 1 1 d . . . . . H73 H 1.039076 0.786953 1.149903 0.045 Uiso 1 1 calc R U . . . C31 C 0.1898(2) 0.02761(16) 0.29897(15) 0.0364(6) Uani 1 1 d . . . . . H31 H 0.139023 0.028287 0.319889 0.044 Uiso 1 1 calc R U . . . C82 C 0.6530(2) 0.47586(19) 0.96141(17) 0.0413(7) Uani 1 1 d . . . . . H82 H 0.592970 0.471457 0.971224 0.050 Uiso 1 1 calc R U . . . C81 C 0.6574(2) 0.40531(18) 0.91160(17) 0.0428(7) Uani 1 1 d . . . . . H81 H 0.600402 0.352026 0.887486 0.051 Uiso 1 1 calc R U . . . C96 C 0.8707(2) 0.75415(18) 0.74139(15) 0.0365(6) Uani 1 1 d . . . . . H96 H 0.804647 0.709812 0.715926 0.044 Uiso 1 1 calc R U . . . C59 C 0.5598(2) 0.72330(17) 0.83037(15) 0.0350(6) Uani 1 1 d . . . . . H59 H 0.534396 0.660222 0.804578 0.042 Uiso 1 1 calc R U . . . C79 C 0.8275(2) 0.48994(16) 0.93239(15) 0.0328(6) Uani 1 1 d . . . . . H79 H 0.886754 0.494000 0.921523 0.039 Uiso 1 1 calc R U . . . C40 C 0.5378(2) 0.18520(17) 0.73694(16) 0.0387(7) Uani 1 1 d . . . . . H40 H 0.549572 0.203495 0.699838 0.046 Uiso 1 1 calc R U . . . C54 C 0.8760(2) 0.86030(17) 1.05434(15) 0.0361(6) Uani 1 1 d . . . . . H54A H 0.880909 0.823986 1.079022 0.054 Uiso 1 1 calc R U . . . H54B H 0.809386 0.859925 1.044892 0.054 Uiso 1 1 calc R U . . . H54C H 0.927387 0.918388 1.087139 0.054 Uiso 1 1 calc R U . . . C4 C 0.6362(2) 0.38534(17) 0.71047(16) 0.0369(6) Uani 1 1 d . . . . . C47 C 0.1676(2) 0.2098(2) 0.77238(17) 0.0441(7) Uani 1 1 d . . . . . H47 H 0.160222 0.257237 0.803926 0.053 Uiso 1 1 calc R U . . . C55 C 0.8755(2) 0.87820(16) 0.93589(16) 0.0366(6) Uani 1 1 d . . . . . H55A H 0.923501 0.937861 0.966371 0.055 Uiso 1 1 calc R U . . . H55B H 0.806985 0.873600 0.926236 0.055 Uiso 1 1 calc R U . . . H55C H 0.885357 0.855925 0.887793 0.055 Uiso 1 1 calc R U . . . C58 C 0.5151(2) 0.6133(2) 0.92649(17) 0.0431(7) Uani 1 1 d . . . . . H58A H 0.565360 0.590584 0.926761 0.065 Uiso 1 1 calc R U . . . H58B H 0.475146 0.596265 0.874271 0.065 Uiso 1 1 calc R U . . . H58C H 0.470920 0.591072 0.951004 0.065 Uiso 1 1 calc R U . . . C80 C 0.7437(2) 0.41196(17) 0.89687(16) 0.0392(7) Uani 1 1 d . . . . . H80 H 0.746327 0.363381 0.862437 0.047 Uiso 1 1 calc R U . . . C76 C 1.0445(2) 0.60610(19) 1.18546(16) 0.0403(7) Uani 1 1 d . . . . . H76 H 1.045157 0.559521 1.194710 0.048 Uiso 1 1 calc R U . . . C92 C 1.0437(2) 0.80650(18) 0.81586(16) 0.0396(7) Uani 1 1 d . . . . . H92 H 1.096856 0.798673 0.842434 0.047 Uiso 1 1 calc R U . . . C10 C 0.2373(2) 0.43965(17) 0.53751(17) 0.0392(7) Uani 1 1 d . . . . . H10 H 0.311155 0.470350 0.566548 0.047 Uiso 1 1 calc R U . . . C41 C 0.6153(3) 0.18131(19) 0.78400(18) 0.0504(8) Uani 1 1 d . . . . . H41 H 0.678819 0.195546 0.778419 0.061 Uiso 1 1 calc R U . . . C70 C 1.2984(2) 0.75307(19) 0.95561(18) 0.0437(7) Uani 1 1 d . . . . . H70A H 1.279544 0.749701 0.904888 0.066 Uiso 1 1 calc R U . . . H70B H 1.368146 0.761082 0.972491 0.066 Uiso 1 1 calc R U . . . H70C H 1.291505 0.801068 0.990550 0.066 Uiso 1 1 calc R U . . . C75 C 1.1021(2) 0.6876(2) 1.24163(16) 0.0433(7) Uani 1 1 d . . . . . H75 H 1.142854 0.697313 1.289272 0.052 Uiso 1 1 calc R U . . . C22 C 0.3355(2) -0.09702(17) 0.48528(16) 0.0428(7) Uani 1 1 d . . . . . H22 H 0.379751 -0.097541 0.529230 0.051 Uiso 1 1 calc R U . . . C2 C 0.6222(2) 0.54636(19) 0.70685(17) 0.0399(7) Uani 1 1 d D . . . . C60 C 0.6162(2) 0.7616(2) 0.78678(17) 0.0465(8) Uani 1 1 d . . . . . H60A H 0.639594 0.823286 0.810844 0.070 Uiso 1 1 calc R U . . . H60B H 0.571057 0.737852 0.734557 0.070 Uiso 1 1 calc R U . . . H60C H 0.673879 0.748004 0.787149 0.070 Uiso 1 1 calc R U . . . C86 C 0.8806(2) 0.50505(18) 0.69262(16) 0.0401(7) Uani 1 1 d . . . . . H86 H 0.833852 0.487770 0.715388 0.048 Uiso 1 1 calc R U . . . C27 C 0.3623(3) 0.0776(2) 0.31229(17) 0.0461(7) Uani 1 1 d . . . . . H27 H 0.430934 0.113927 0.342188 0.055 Uiso 1 1 calc R U . . . C30 C 0.1636(3) -0.02764(18) 0.22360(16) 0.0453(8) Uani 1 1 d . . . . . H30 H 0.094950 -0.063079 0.193069 0.054 Uiso 1 1 calc R U . . . C56 C 0.5673(2) 0.70935(19) 0.96894(16) 0.0395(7) Uani 1 1 d . . . . . H56 H 0.513393 0.729624 0.969607 0.047 Uiso 1 1 calc R U . . . C94 C 0.9850(3) 0.89675(19) 0.77641(17) 0.0484(8) Uani 1 1 d . . . . . H94 H 0.997755 0.949961 0.775846 0.058 Uiso 1 1 calc R U . . . C24 C 0.3690(2) -0.12580(19) 0.41968(17) 0.0472(8) Uani 1 1 d . . . . . H24A H 0.324488 -0.128324 0.375274 0.071 Uiso 1 1 calc R U . . . H24B H 0.366487 -0.182192 0.408701 0.071 Uiso 1 1 calc R U . . . H24C H 0.437878 -0.085638 0.432307 0.071 Uiso 1 1 calc R U . . . C44 C 0.4284(3) 0.1375(2) 0.79743(17) 0.0485(8) Uani 1 1 d . . . . . H44 H 0.364523 0.121511 0.802363 0.058 Uiso 1 1 calc R U . . . C7 C 0.0635(2) 0.18117(19) 0.57192(17) 0.0408(7) Uani 1 1 d . . . . . H7A H 0.061304 0.236321 0.584927 0.061 Uiso 1 1 calc R U . . . H7B H 0.097616 0.179662 0.617910 0.061 Uiso 1 1 calc R U . . . H7C H -0.005112 0.136066 0.547621 0.061 Uiso 1 1 calc R U . . . C50 C 0.1905(2) 0.07222(18) 0.68063(16) 0.0417(7) Uani 1 1 d . . . . . H50 H 0.197047 0.024405 0.648759 0.050 Uiso 1 1 calc R U . . . C33 C 0.3974(3) 0.28273(19) 0.42173(18) 0.0489(8) Uani 1 1 d . . . . . H33 H 0.332856 0.271029 0.390841 0.059 Uiso 1 1 calc R U . . . C69 C 1.2367(2) 0.5952(2) 0.89833(19) 0.0460(7) Uani 1 1 d . . . . . H69A H 1.197588 0.543713 0.901395 0.069 Uiso 1 1 calc R U . . . H69B H 1.307058 0.604481 0.910651 0.069 Uiso 1 1 calc R U . . . H69C H 1.210123 0.588659 0.847048 0.069 Uiso 1 1 calc R U . . . C48 C 0.0937(2) 0.1285(2) 0.74551(17) 0.0521(8) Uani 1 1 d . . . . . H48 H 0.034821 0.119819 0.757864 0.062 Uiso 1 1 calc R U . . . C74 C 1.1002(2) 0.7551(2) 1.22829(17) 0.0480(8) Uani 1 1 d . . . . . H74 H 1.139863 0.811528 1.266667 0.058 Uiso 1 1 calc R U . . . C37 C 0.5018(2) 0.2435(2) 0.49516(18) 0.0510(8) Uani 1 1 d . . . . . H37 H 0.510140 0.205290 0.514551 0.061 Uiso 1 1 calc R U . . . C29 C 0.2365(3) -0.0311(2) 0.19318(17) 0.0503(8) Uani 1 1 d . . . . . H29 H 0.218433 -0.069266 0.141905 0.060 Uiso 1 1 calc R U . . . C89 C 1.0155(3) 0.5533(2) 0.62523(18) 0.0544(9) Uani 1 1 d . . . . . H89 H 1.061841 0.570216 0.602019 0.065 Uiso 1 1 calc R U . . . C1 C 0.5281(2) 0.48431(19) 0.64800(19) 0.0439(7) Uani 1 1 d . . . . . C95 C 0.8897(3) 0.83177(19) 0.74040(17) 0.0467(8) Uani 1 1 d . . . . . H95 H 0.836551 0.840198 0.714667 0.056 Uiso 1 1 calc R U . . . C93 C 1.0625(3) 0.88370(19) 0.81361(17) 0.0466(8) Uani 1 1 d . . . . . H93 H 1.128667 0.927865 0.837669 0.056 Uiso 1 1 calc R U . . . C49 C 0.1065(3) 0.0608(2) 0.70072(17) 0.0524(9) Uani 1 1 d . . . . . H49 H 0.056731 0.004911 0.683196 0.063 Uiso 1 1 calc R U . . . C57 C 0.6282(3) 0.7375(2) 1.05133(18) 0.0534(8) Uani 1 1 d . . . . . H57A H 0.682943 0.719892 1.053310 0.080 Uiso 1 1 calc R U . . . H57B H 0.584438 0.711258 1.074168 0.080 Uiso 1 1 calc R U . . . H57C H 0.656073 0.799374 1.079223 0.080 Uiso 1 1 calc R U . . . C88 C 0.9618(3) 0.4681(2) 0.60426(18) 0.0555(9) Uani 1 1 d . . . . . H88 H 0.971900 0.426621 0.567205 0.067 Uiso 1 1 calc R U . . . C11 C 0.2178(3) 0.3850(2) 0.45525(18) 0.0540(9) Uani 1 1 d . . . . . H11A H 0.243570 0.342276 0.452263 0.081 Uiso 1 1 calc R U . . . H11B H 0.251844 0.420880 0.434068 0.081 Uiso 1 1 calc R U . . . H11C H 0.145490 0.356643 0.426535 0.081 Uiso 1 1 calc R U . . . C42 C 0.5994(3) 0.1566(2) 0.83888(19) 0.0616(10) Uani 1 1 d . . . . . H42 H 0.652236 0.154607 0.872030 0.074 Uiso 1 1 calc R U . . . C13 C 0.2121(3) 0.44567(19) 0.67734(18) 0.0505(8) Uani 1 1 d . . . . . H13 H 0.170101 0.477646 0.676786 0.061 Uiso 1 1 calc R U . . . C28 C 0.3359(3) 0.0209(2) 0.23748(19) 0.0569(9) Uani 1 1 d . . . . . H28 H 0.386579 0.018157 0.216890 0.068 Uiso 1 1 calc R U . . . C61 C 0.4703(2) 0.7454(2) 0.83188(19) 0.0518(8) Uani 1 1 d . . . . . H61A H 0.431035 0.715988 0.855291 0.078 Uiso 1 1 calc R U . . . H61B H 0.427827 0.727664 0.780170 0.078 Uiso 1 1 calc R U . . . H61C H 0.494839 0.806824 0.861152 0.078 Uiso 1 1 calc R U . . . C87 C 0.8941(3) 0.4437(2) 0.63709(18) 0.0516(9) Uani 1 1 d . . . . . H87 H 0.856322 0.385202 0.622181 0.062 Uiso 1 1 calc R U . . . C12 C 0.1931(3) 0.5038(2) 0.5416(2) 0.0561(9) Uani 1 1 d . . . . . H12A H 0.119730 0.473945 0.519315 0.084 Uiso 1 1 calc R U . . . H12B H 0.217835 0.534568 0.513534 0.084 Uiso 1 1 calc R U . . . H12C H 0.213443 0.544139 0.594406 0.084 Uiso 1 1 calc R U . . . C36 C 0.5850(3) 0.3169(3) 0.5119(2) 0.0718(12) Uani 1 1 d . . . . . H36 H 0.649626 0.329093 0.543022 0.086 Uiso 1 1 calc R U . . . C15 C 0.3177(3) 0.5106(2) 0.7168(2) 0.0609(10) Uani 1 1 d . . . . . H15A H 0.362582 0.482498 0.718197 0.091 Uiso 1 1 calc R U . . . H15B H 0.327033 0.547124 0.768510 0.091 Uiso 1 1 calc R U . . . H15C H 0.333368 0.545047 0.689879 0.091 Uiso 1 1 calc R U . . . C23 C 0.2263(3) -0.1604(2) 0.4649(2) 0.0653(11) Uani 1 1 d . . . . . H23A H 0.204335 -0.141876 0.507664 0.098 Uiso 1 1 calc R U . . . H23B H 0.223422 -0.216978 0.453612 0.098 Uiso 1 1 calc R U . . . H23C H 0.182038 -0.162511 0.420656 0.098 Uiso 1 1 calc R U . . . C35 C 0.5720(3) 0.3725(2) 0.4824(2) 0.0783(13) Uani 1 1 d . . . . . H35 H 0.628176 0.422672 0.493659 0.094 Uiso 1 1 calc R U . . . C43 C 0.5069(3) 0.1350(3) 0.84556(19) 0.0658(11) Uani 1 1 d . . . . . H43 H 0.496209 0.118123 0.883604 0.079 Uiso 1 1 calc R U . . . C34 C 0.4786(3) 0.3548(2) 0.4372(2) 0.0668(11) Uani 1 1 d . . . . . H34 H 0.470215 0.392167 0.416764 0.080 Uiso 1 1 calc R U . . . C14 C 0.1814(4) 0.3972(2) 0.7218(2) 0.0747(13) Uani 1 1 d . . . . . H14A H 0.109081 0.360682 0.698446 0.112 Uiso 1 1 calc R U . . . H14B H 0.197104 0.437334 0.773859 0.112 Uiso 1 1 calc R U . . . H14C H 0.217980 0.362167 0.721903 0.112 Uiso 1 1 calc R U . . . H2A H 0.619(3) 0.6015(15) 0.7274(15) 0.071(11) Uiso 1 1 d D . . . . H1A H 0.470(3) 0.503(3) 0.647(2) 0.085(13) Uiso 1 1 d . . . . . H1B H 0.520(3) 0.451(2) 0.587(2) 0.073(11) Uiso 1 1 d . . . . . H2B H 0.686(3) 0.550(2) 0.6968(18) 0.056(10) 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 Ni01 0.0254(2) 0.01990(18) 0.0298(2) 0.00806(15) 0.00163(15) 0.00707(14) P1 0.0296(3) 0.0286(3) 0.0314(4) 0.0092(3) 0.0079(3) 0.0170(3) P2 0.0397(4) 0.0316(4) 0.0399(4) 0.0139(3) 0.0130(3) 0.0209(3) Mg1 0.0222(4) 0.0207(4) 0.0341(5) 0.0040(3) 0.0052(4) 0.0068(3) Mg2 0.0280(4) 0.0200(4) 0.0312(5) 0.0085(3) 0.0016(4) 0.0060(3) N1 0.0223(10) 0.0208(10) 0.0232(10) 0.0090(8) 0.0058(8) 0.0102(8) O1 0.0345(11) 0.0439(12) 0.0436(12) 0.0204(10) 0.0099(9) 0.0060(9) O2 0.0504(13) 0.0369(11) 0.0658(15) 0.0215(10) 0.0198(11) 0.0272(10) N4 0.0255(11) 0.0186(9) 0.0252(11) 0.0070(8) 0.0068(8) 0.0089(8) N2 0.0223(10) 0.0235(10) 0.0266(11) 0.0081(8) 0.0059(8) 0.0102(8) N3 0.0319(12) 0.0236(10) 0.0311(12) 0.0089(9) 0.0053(9) 0.0128(9) C62 0.0221(12) 0.0183(11) 0.0235(12) 0.0077(9) 0.0038(10) 0.0078(9) C63 0.0249(12) 0.0204(11) 0.0256(13) 0.0100(10) 0.0078(10) 0.0092(10) C72 0.0243(12) 0.0327(13) 0.0241(13) 0.0135(10) 0.0089(10) 0.0150(10) C5 0.0272(13) 0.0234(12) 0.0179(12) 0.0066(9) 0.0052(10) 0.0091(10) C71 0.0250(12) 0.0229(12) 0.0242(12) 0.0099(10) 0.0071(10) 0.0113(10) C51 0.0250(12) 0.0229(12) 0.0201(12) 0.0104(10) 0.0052(10) 0.0098(10) C78 0.0240(13) 0.0269(12) 0.0268(13) 0.0145(10) 0.0057(10) 0.0096(10) C64 0.0256(13) 0.0265(12) 0.0248(13) 0.0120(10) 0.0051(10) 0.0125(10) C21 0.0299(13) 0.0225(12) 0.0263(13) 0.0098(10) 0.0076(11) 0.0094(10) C25 0.0316(14) 0.0249(12) 0.0262(13) 0.0106(10) 0.0086(11) 0.0128(11) C65 0.0268(13) 0.0285(13) 0.0301(14) 0.0146(11) 0.0086(11) 0.0152(11) C67 0.0248(12) 0.0216(11) 0.0263(13) 0.0108(10) 0.0047(10) 0.0089(10) C26 0.0417(16) 0.0272(13) 0.0289(14) 0.0151(11) 0.0110(12) 0.0185(12) C17 0.0282(13) 0.0250(12) 0.0265(13) 0.0118(10) 0.0065(10) 0.0116(10) C20 0.0417(15) 0.0248(12) 0.0247(13) 0.0102(10) 0.0079(11) 0.0137(11) C38 0.0367(14) 0.0192(11) 0.0238(13) 0.0065(10) 0.0080(11) 0.0085(10) C16 0.0258(13) 0.0194(11) 0.0261(13) 0.0076(10) 0.0051(10) 0.0075(10) C66 0.0285(13) 0.0336(13) 0.0274(13) 0.0152(11) 0.0116(11) 0.0152(11) C68 0.0257(13) 0.0435(15) 0.0319(14) 0.0196(12) 0.0083(11) 0.0173(12) C83 0.0325(14) 0.0363(14) 0.0380(15) 0.0205(12) 0.0116(12) 0.0155(12) C39 0.0452(16) 0.0247(12) 0.0210(13) 0.0042(10) 0.0066(11) 0.0161(12) C84 0.0275(13) 0.0304(13) 0.0286(13) 0.0152(11) 0.0089(11) 0.0134(11) C45 0.0356(15) 0.0294(13) 0.0221(13) 0.0094(11) 0.0069(11) 0.0082(11) C52 0.0284(13) 0.0217(12) 0.0271(13) 0.0071(10) 0.0033(11) 0.0095(10) C85 0.0339(14) 0.0352(14) 0.0285(14) 0.0163(11) 0.0063(11) 0.0186(12) C91 0.0379(15) 0.0319(14) 0.0296(14) 0.0166(11) 0.0149(12) 0.0178(12) C8 0.0296(14) 0.0345(14) 0.0354(15) 0.0125(12) 0.0018(12) 0.0090(12) C18 0.0380(15) 0.0260(13) 0.0243(13) 0.0078(10) 0.0079(11) 0.0155(11) C77 0.0382(15) 0.0316(14) 0.0330(15) 0.0143(12) 0.0081(12) 0.0174(12) C32 0.0412(16) 0.0278(13) 0.0301(14) 0.0112(11) 0.0138(12) 0.0110(12) C46 0.0374(15) 0.0320(14) 0.0286(14) 0.0091(11) 0.0105(12) 0.0100(12) C19 0.0419(16) 0.0230(12) 0.0271(14) 0.0082(11) 0.0069(12) 0.0152(11) C3 0.0295(14) 0.0275(13) 0.0369(15) 0.0125(12) 0.0004(12) 0.0082(11) C9 0.0298(14) 0.0247(13) 0.0321(14) 0.0090(11) 0.0050(11) 0.0027(11) C90 0.0411(16) 0.0492(17) 0.0362(16) 0.0218(13) 0.0166(13) 0.0249(14) C6 0.0247(13) 0.0270(13) 0.0325(14) 0.0104(11) 0.0054(11) 0.0069(10) C53 0.0282(14) 0.0225(12) 0.0353(15) 0.0092(11) 0.0034(11) 0.0051(10) C73 0.0421(16) 0.0321(14) 0.0302(15) 0.0120(12) 0.0042(12) 0.0152(12) C31 0.0440(17) 0.0298(14) 0.0315(15) 0.0137(12) 0.0096(13) 0.0137(12) C82 0.0267(14) 0.0489(18) 0.0516(18) 0.0328(15) 0.0110(13) 0.0106(13) C81 0.0352(16) 0.0333(15) 0.0475(18) 0.0251(14) -0.0023(13) 0.0030(12) C96 0.0449(17) 0.0357(14) 0.0296(14) 0.0167(12) 0.0085(12) 0.0188(13) C59 0.0337(15) 0.0331(14) 0.0363(15) 0.0133(12) 0.0061(12) 0.0185(12) C79 0.0333(14) 0.0302(13) 0.0333(14) 0.0150(11) 0.0081(12) 0.0128(11) C40 0.0397(16) 0.0282(14) 0.0355(15) 0.0069(12) 0.0055(13) 0.0126(12) C54 0.0378(15) 0.0293(13) 0.0279(14) 0.0033(11) 0.0033(12) 0.0146(12) C4 0.0368(15) 0.0273(13) 0.0397(16) 0.0145(12) 0.0057(13) 0.0109(12) C47 0.0435(18) 0.0456(17) 0.0354(16) 0.0108(13) 0.0171(14) 0.0157(14) C55 0.0363(15) 0.0206(12) 0.0404(16) 0.0112(11) 0.0024(12) 0.0073(11) C58 0.0339(16) 0.0553(19) 0.0474(18) 0.0291(15) 0.0168(14) 0.0193(14) C80 0.0441(17) 0.0260(13) 0.0342(15) 0.0122(12) 0.0011(13) 0.0090(12) C76 0.0492(18) 0.0443(16) 0.0349(16) 0.0229(13) 0.0113(13) 0.0256(14) C92 0.0405(16) 0.0379(15) 0.0409(16) 0.0220(13) 0.0105(13) 0.0152(13) C10 0.0398(16) 0.0331(14) 0.0450(17) 0.0184(13) 0.0097(13) 0.0183(13) C41 0.0479(19) 0.0395(17) 0.0458(19) 0.0040(14) 0.0014(15) 0.0236(15) C70 0.0284(15) 0.0461(17) 0.0510(19) 0.0198(14) 0.0097(13) 0.0141(13) C75 0.0447(17) 0.0574(19) 0.0302(15) 0.0209(14) 0.0067(13) 0.0273(15) C22 0.067(2) 0.0292(14) 0.0300(15) 0.0093(12) 0.0081(14) 0.0273(14) C2 0.0423(17) 0.0378(16) 0.0422(17) 0.0172(13) 0.0180(14) 0.0193(14) C60 0.0528(19) 0.0461(17) 0.0401(17) 0.0219(14) 0.0097(15) 0.0219(15) C86 0.0424(17) 0.0355(15) 0.0349(16) 0.0131(13) 0.0065(13) 0.0152(13) C27 0.0497(19) 0.0482(18) 0.0383(17) 0.0154(14) 0.0180(15) 0.0216(15) C30 0.058(2) 0.0314(15) 0.0315(16) 0.0075(12) 0.0044(14) 0.0159(14) C56 0.0370(16) 0.0483(17) 0.0424(17) 0.0189(14) 0.0200(13) 0.0268(14) C94 0.070(2) 0.0354(16) 0.0444(18) 0.0251(14) 0.0175(16) 0.0219(16) C24 0.055(2) 0.0335(15) 0.0448(18) 0.0080(13) 0.0083(15) 0.0256(14) C44 0.064(2) 0.059(2) 0.0364(17) 0.0241(15) 0.0203(15) 0.0364(17) C7 0.0322(15) 0.0394(16) 0.0430(17) 0.0151(13) 0.0127(13) 0.0101(12) C50 0.0496(18) 0.0319(14) 0.0341(16) 0.0113(12) 0.0173(14) 0.0087(13) C33 0.060(2) 0.0362(16) 0.0499(19) 0.0232(14) 0.0193(16) 0.0157(15) C69 0.0377(17) 0.0477(18) 0.057(2) 0.0211(15) 0.0156(15) 0.0260(14) C48 0.0418(18) 0.059(2) 0.0368(17) 0.0126(15) 0.0187(14) 0.0063(15) C74 0.0516(19) 0.0417(17) 0.0328(16) 0.0086(13) -0.0016(14) 0.0181(14) C37 0.0389(17) 0.0552(19) 0.0501(19) 0.0251(16) 0.0128(15) 0.0102(15) C29 0.074(2) 0.0415(17) 0.0283(16) 0.0097(13) 0.0161(16) 0.0247(17) C89 0.065(2) 0.074(2) 0.0438(19) 0.0277(17) 0.0279(17) 0.045(2) C1 0.0446(18) 0.0338(15) 0.051(2) 0.0211(14) 0.0114(15) 0.0150(14) C95 0.062(2) 0.0437(17) 0.0374(17) 0.0225(14) 0.0081(15) 0.0273(16) C93 0.055(2) 0.0379(16) 0.0435(18) 0.0236(14) 0.0137(15) 0.0120(14) C49 0.052(2) 0.0421(17) 0.0361(17) 0.0101(14) 0.0169(15) -0.0037(15) C57 0.064(2) 0.064(2) 0.0394(18) 0.0207(16) 0.0266(16) 0.0322(18) C88 0.074(2) 0.061(2) 0.0374(18) 0.0137(16) 0.0133(17) 0.048(2) C11 0.073(2) 0.0471(18) 0.0464(19) 0.0256(16) 0.0200(17) 0.0274(17) C42 0.078(3) 0.071(2) 0.0345(18) 0.0099(17) 0.0060(17) 0.053(2) C13 0.068(2) 0.0377(16) 0.0419(18) 0.0105(14) 0.0165(16) 0.0272(16) C28 0.072(2) 0.060(2) 0.047(2) 0.0186(17) 0.0342(18) 0.0347(19) C61 0.0455(19) 0.059(2) 0.0502(19) 0.0187(16) 0.0065(15) 0.0336(16) C87 0.063(2) 0.0387(17) 0.0411(18) 0.0118(14) 0.0017(16) 0.0251(16) C12 0.065(2) 0.054(2) 0.064(2) 0.0335(18) 0.0223(18) 0.0353(18) C36 0.040(2) 0.082(3) 0.062(2) 0.024(2) 0.0161(17) -0.0011(19) C15 0.061(2) 0.062(2) 0.047(2) 0.0107(17) 0.0047(17) 0.0360(19) C23 0.097(3) 0.0258(15) 0.068(2) 0.0160(16) 0.041(2) 0.0195(17) C35 0.076(3) 0.051(2) 0.077(3) 0.024(2) 0.036(2) -0.009(2) C43 0.098(3) 0.087(3) 0.0365(19) 0.0350(19) 0.023(2) 0.060(3) C34 0.085(3) 0.0413(19) 0.062(2) 0.0252(17) 0.029(2) 0.0080(19) C14 0.135(4) 0.056(2) 0.052(2) 0.0227(18) 0.052(2) 0.052(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 '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 0.1421 0.1346 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni -1.3357 3.2904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2543 0.3332 '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 Mg2 Ni01 Mg1 154.92(3) . . ? C3 Ni01 Mg1 85.88(9) . . ? C3 Ni01 Mg2 84.17(9) . . ? C3 Ni01 C4 117.53(13) . . ? C3 Ni01 C2 129.60(13) . . ? C3 Ni01 C1 121.60(13) . . ? C4 Ni01 Mg1 104.90(9) . . ? C4 Ni01 Mg2 100.11(9) . . ? C4 Ni01 C2 109.97(13) . . ? C4 Ni01 C1 114.61(14) . . ? C2 Ni01 Mg1 66.00(9) . . ? C2 Ni01 Mg2 103.75(9) . . ? C2 Ni01 C1 41.46(12) . . ? C1 Ni01 Mg1 104.62(9) . . ? C1 Ni01 Mg2 62.30(9) . . ? N2 P1 C59 99.76(11) . . ? N2 P1 C56 100.61(12) . . ? C59 P1 C56 101.75(13) . . ? N3 P2 C10 99.56(12) . . ? N3 P2 C13 102.90(13) . . ? C13 P2 C10 102.73(14) . . ? Ni01 Mg1 C51 163.57(7) . . ? N1 Mg1 Ni01 144.13(7) . . ? N1 Mg1 N2 64.90(8) . . ? N1 Mg1 C51 32.16(8) . . ? N1 Mg1 C2 113.96(10) . . ? N2 Mg1 Ni01 144.30(7) . . ? N2 Mg1 C51 32.74(8) . . ? N2 Mg1 C2 110.29(10) . . ? C2 Mg1 Ni01 47.57(7) . . ? C2 Mg1 C51 116.06(9) . . ? Ni01 Mg2 C5 156.79(7) . . ? N4 Mg2 Ni01 136.04(7) . . ? N4 Mg2 N3 65.15(8) . . ? N4 Mg2 C5 32.27(8) . . ? N4 Mg2 C1 161.86(11) . . ? N3 Mg2 Ni01 145.72(7) . . ? N3 Mg2 C5 32.88(8) . . ? N3 Mg2 C1 120.64(10) . . ? C1 Mg2 Ni01 49.94(8) . . ? C1 Mg2 C5 150.08(10) . . ? C62 N1 Mg1 137.47(15) . . ? C51 N1 Mg1 92.58(15) . . ? C51 N1 C62 129.3(2) . . ? C5 N4 Mg2 92.52(14) . . ? C5 N4 C16 129.6(2) . . ? C16 N4 Mg2 137.50(16) . . ? P1 N2 Mg1 138.99(11) . . ? C51 N2 P1 128.75(17) . . ? C51 N2 Mg1 91.54(14) . . ? P2 N3 Mg2 140.11(12) . . ? C5 N3 P2 128.49(18) . . ? C5 N3 Mg2 91.39(15) . . ? N1 C62 C63 120.0(2) . . ? C67 C62 N1 120.3(2) . . ? C67 C62 C63 119.3(2) . . ? C62 C63 C71 118.1(2) . . ? C64 C63 C62 119.1(2) . . ? C64 C63 C71 122.8(2) . . ? C77 C72 C71 123.4(2) . . ? C73 C72 C71 118.8(2) . . ? C73 C72 C77 117.7(2) . . ? N4 C5 Mg2 55.21(12) . . ? N4 C5 N3 110.9(2) . . ? N4 C5 C6 126.2(2) . . ? N3 C5 Mg2 55.72(13) . . ? N3 C5 C6 122.8(2) . . ? C6 C5 Mg2 178.53(18) . . ? C63 C71 H71 106.7 . . ? C63 C71 C78 110.34(19) . . ? C72 C71 C63 113.8(2) . . ? C72 C71 H71 106.7 . . ? C72 C71 C78 112.3(2) . . ? C78 C71 H71 106.7 . . ? N1 C51 Mg1 55.25(12) . . ? N1 C51 N2 111.0(2) . . ? N1 C51 C52 126.3(2) . . ? N2 C51 Mg1 55.72(12) . . ? N2 C51 C52 122.8(2) . . ? C52 C51 Mg1 177.05(17) . . ? C83 C78 C71 120.5(2) . . ? C83 C78 C79 118.0(2) . . ? C79 C78 C71 121.4(2) . . ? C63 C64 H64 119.2 . . ? C63 C64 C65 121.6(2) . . ? C65 C64 H64 119.2 . . ? C20 C21 C38 121.2(2) . . ? C20 C21 C16 118.6(2) . . ? C16 C21 C38 120.2(2) . . ? C26 C25 H25 106.4 . . ? C26 C25 C32 111.0(2) . . ? C17 C25 H25 106.4 . . ? C17 C25 C26 113.4(2) . . ? C17 C25 C32 112.7(2) . . ? C32 C25 H25 106.4 . . ? C64 C65 C68 121.4(2) . . ? C66 C65 C64 117.7(2) . . ? C66 C65 C68 120.9(2) . . ? C62 C67 C84 120.1(2) . . ? C66 C67 C62 119.3(2) . . ? C66 C67 C84 120.6(2) . . ? C31 C26 C25 119.1(2) . . ? C31 C26 C27 118.5(3) . . ? C27 C26 C25 122.5(2) . . ? C16 C17 C25 119.3(2) . . ? C18 C17 C25 121.5(2) . . ? C18 C17 C16 119.2(2) . . ? C21 C20 H20 118.7 . . ? C19 C20 C21 122.5(2) . . ? C19 C20 H20 118.7 . . ? C21 C38 H38 105.9 . . ? C21 C38 C39 111.1(2) . . ? C39 C38 H38 105.9 . . ? C45 C38 C21 113.9(2) . . ? C45 C38 H38 105.9 . . ? C45 C38 C39 113.4(2) . . ? C21 C16 N4 120.3(2) . . ? C17 C16 N4 119.8(2) . . ? C17 C16 C21 119.5(2) . . ? C65 C66 C67 122.3(2) . . ? C65 C66 H66 118.9 . . ? C67 C66 H66 118.9 . . ? C65 C68 H68 108.0 . . ? C65 C68 C70 110.1(2) . . ? C70 C68 H68 108.0 . . ? C69 C68 C65 112.4(2) . . ? C69 C68 H68 108.0 . . ? C69 C68 C70 110.3(2) . . ? C78 C83 H83 119.4 . . ? C78 C83 C82 121.1(3) . . ? C82 C83 H83 119.4 . . ? C40 C39 C38 118.9(2) . . ? C44 C39 C38 123.2(3) . . ? C44 C39 C40 117.9(3) . . ? C67 C84 H84 106.0 . . ? C85 C84 C67 110.2(2) . . ? C85 C84 H84 106.0 . . ? C91 C84 C67 114.0(2) . . ? C91 C84 H84 106.0 . . ? C91 C84 C85 113.9(2) . . ? C46 C45 C38 119.8(2) . . ? C46 C45 C50 117.6(3) . . ? C50 C45 C38 122.6(2) . . ? C53 C52 C51 115.1(2) . . ? C53 C52 C54 106.6(2) . . ? C53 C52 C55 106.5(2) . . ? C54 C52 C51 110.1(2) . . ? C54 C52 C55 110.2(2) . . ? C55 C52 C51 108.25(19) . . ? C90 C85 C84 123.2(2) . . ? C90 C85 C86 118.6(3) . . ? C86 C85 C84 118.1(2) . . ? C96 C91 C84 119.1(2) . . ? C96 C91 C92 118.3(2) . . ? C92 C91 C84 122.6(2) . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 C8 H8A 109.5 . . ? C6 C8 H8B 109.5 . . ? C6 C8 H8C 109.5 . . ? C17 C18 H18 119.1 . . ? C19 C18 C17 121.7(2) . . ? C19 C18 H18 119.1 . . ? C72 C77 H77 119.6 . . ? C76 C77 C72 120.8(3) . . ? C76 C77 H77 119.6 . . ? C33 C32 C25 118.2(3) . . ? C37 C32 C25 122.8(3) . . ? C37 C32 C33 118.8(3) . . ? C45 C46 H46 119.1 . . ? C47 C46 C45 121.8(3) . . ? C47 C46 H46 119.1 . . ? C20 C19 C18 117.7(2) . . ? C20 C19 C22 120.1(2) . . ? C18 C19 C22 122.2(2) . . ? O1 C3 Ni01 174.6(2) . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? C85 C90 H90 119.8 . . ? C85 C90 C89 120.5(3) . . ? C89 C90 H90 119.8 . . ? C8 C6 C5 109.4(2) . . ? C9 C6 C5 115.1(2) . . ? C9 C6 C8 106.9(2) . . ? C9 C6 C7 106.4(2) . . ? C7 C6 C5 109.0(2) . . ? C7 C6 C8 110.0(2) . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C72 C73 H73 119.2 . . ? C74 C73 C72 121.6(3) . . ? C74 C73 H73 119.2 . . ? C26 C31 H31 119.7 . . ? C26 C31 C30 120.6(3) . . ? C30 C31 H31 119.7 . . ? C83 C82 H82 120.3 . . ? C81 C82 C83 119.4(3) . . ? C81 C82 H82 120.3 . . ? C82 C81 H81 119.9 . . ? C80 C81 C82 120.2(3) . . ? C80 C81 H81 119.9 . . ? C91 C96 H96 119.5 . . ? C95 C96 C91 121.0(3) . . ? C95 C96 H96 119.5 . . ? P1 C59 H59 108.9 . . ? C60 C59 P1 108.68(19) . . ? C60 C59 H59 108.9 . . ? C61 C59 P1 111.0(2) . . ? C61 C59 H59 108.9 . . ? C61 C59 C60 110.3(2) . . ? C78 C79 H79 119.4 . . ? C78 C79 C80 121.3(3) . . ? C80 C79 H79 119.4 . . ? C39 C40 H40 119.1 . . ? C41 C40 C39 121.8(3) . . ? C41 C40 H40 119.1 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54B 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? O2 C4 Ni01 178.5(3) . . ? C46 C47 H47 120.1 . . ? C46 C47 C48 119.8(3) . . ? C48 C47 H47 120.1 . . ? C52 C55 H55A 109.5 . . ? C52 C55 H55B 109.5 . . ? C52 C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C56 C58 H58A 109.5 . . ? C56 C58 H58B 109.5 . . ? C56 C58 H58C 109.5 . . ? C81 C80 C79 120.0(3) . . ? C81 C80 H80 120.0 . . ? C79 C80 H80 120.0 . . ? C77 C76 H76 119.7 . . ? C75 C76 C77 120.6(3) . . ? C75 C76 H76 119.7 . . ? C91 C92 H92 119.8 . . ? C93 C92 C91 120.3(3) . . ? C93 C92 H92 119.8 . . ? P2 C10 H10 109.6 . . ? C11 C10 P2 108.9(2) . . ? C11 C10 H10 109.6 . . ? C11 C10 C12 109.2(3) . . ? C12 C10 P2 109.7(2) . . ? C12 C10 H10 109.6 . . ? C40 C41 H41 120.3 . . ? C42 C41 C40 119.4(3) . . ? C42 C41 H41 120.3 . . ? C68 C70 H70A 109.5 . . ? C68 C70 H70B 109.5 . . ? C68 C70 H70C 109.5 . . ? H70A C70 H70B 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C76 C75 H75 120.2 . . ? C76 C75 C74 119.6(3) . . ? C74 C75 H75 120.2 . . ? C19 C22 H22 108.2 . . ? C19 C22 C23 108.3(3) . . ? C24 C22 C19 114.4(2) . . ? C24 C22 H22 108.2 . . ? C24 C22 C23 109.3(3) . . ? C23 C22 H22 108.2 . . ? Ni01 C2 Mg1 66.44(9) . . ? Ni01 C2 H2A 129(2) . . ? Ni01 C2 H2B 109.4(19) . . ? Mg1 C2 H2A 82.6(16) . . ? Mg1 C2 H2B 96.4(19) . . ? C1 C2 Ni01 70.78(17) . . ? C1 C2 Mg1 131.8(2) . . ? C1 C2 H2A 109(2) . . ? C1 C2 H2B 118.4(19) . . ? H2A C2 H2B 114(3) . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C85 C86 H86 119.6 . . ? C85 C86 C87 120.8(3) . . ? C87 C86 H86 119.6 . . ? C26 C27 H27 119.6 . . ? C26 C27 C28 120.7(3) . . ? C28 C27 H27 119.6 . . ? C31 C30 H30 119.8 . . ? C29 C30 C31 120.4(3) . . ? C29 C30 H30 119.8 . . ? P1 C56 H56 106.8 . . ? C58 C56 P1 116.2(2) . . ? C58 C56 H56 106.8 . . ? C58 C56 C57 110.4(3) . . ? C57 C56 P1 109.4(2) . . ? C57 C56 H56 106.8 . . ? C95 C94 H94 120.3 . . ? C95 C94 C93 119.3(3) . . ? C93 C94 H94 120.3 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C39 C44 H44 119.9 . . ? C39 C44 C43 120.2(3) . . ? C43 C44 H44 119.9 . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C45 C50 H50 119.8 . . ? C49 C50 C45 120.4(3) . . ? C49 C50 H50 119.8 . . ? C32 C33 H33 119.3 . . ? C34 C33 C32 121.4(3) . . ? C34 C33 H33 119.3 . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69B 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C47 C48 H48 120.5 . . ? C49 C48 C47 119.1(3) . . ? C49 C48 H48 120.5 . . ? C73 C74 H74 120.2 . . ? C75 C74 C73 119.7(3) . . ? C75 C74 H74 120.2 . . ? C32 C37 H37 119.8 . . ? C32 C37 C36 120.4(3) . . ? C36 C37 H37 119.8 . . ? C30 C29 H29 120.2 . . ? C30 C29 C28 119.6(3) . . ? C28 C29 H29 120.2 . . ? C90 C89 H89 119.8 . . ? C88 C89 C90 120.3(3) . . ? C88 C89 H89 119.8 . . ? Ni01 C1 Mg2 67.76(9) . . ? Ni01 C1 H1A 117(2) . . ? Ni01 C1 H1B 125.4(19) . . ? Mg2 C1 H1A 85(2) . . ? Mg2 C1 H1B 84.8(19) . . ? C2 C1 Ni01 67.76(18) . . ? C2 C1 Mg2 135.5(2) . . ? C2 C1 H1A 114(2) . . ? C2 C1 H1B 123.2(19) . . ? H1A C1 H1B 105(3) . . ? C96 C95 H95 119.7 . . ? C94 C95 C96 120.5(3) . . ? C94 C95 H95 119.7 . . ? C92 C93 C94 120.5(3) . . ? C92 C93 H93 119.8 . . ? C94 C93 H93 119.8 . . ? C50 C49 H49 119.3 . . ? C48 C49 C50 121.4(3) . . ? C48 C49 H49 119.3 . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C89 C88 H88 120.1 . . ? C87 C88 C89 119.8(3) . . ? C87 C88 H88 120.1 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C41 C42 H42 120.1 . . ? C43 C42 C41 119.7(3) . . ? C43 C42 H42 120.1 . . ? P2 C13 H13 106.0 . . ? C15 C13 P2 117.3(3) . . ? C15 C13 H13 106.0 . . ? C15 C13 C14 111.2(3) . . ? C14 C13 P2 109.5(2) . . ? C14 C13 H13 106.0 . . ? C27 C28 H28 119.9 . . ? C29 C28 C27 120.2(3) . . ? C29 C28 H28 119.9 . . ? C59 C61 H61A 109.5 . . ? C59 C61 H61B 109.5 . . ? C59 C61 H61C 109.5 . . ? H61A C61 H61B 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C86 C87 H87 120.0 . . ? C88 C87 C86 120.0(3) . . ? C88 C87 H87 120.0 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C37 C36 H36 120.3 . . ? C37 C36 C35 119.4(4) . . ? C35 C36 H36 120.3 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C36 C35 H35 119.8 . . ? C34 C35 C36 120.4(3) . . ? C34 C35 H35 119.8 . . ? C44 C43 H43 119.5 . . ? C42 C43 C44 121.0(3) . . ? C42 C43 H43 119.5 . . ? C33 C34 H34 120.2 . . ? C35 C34 C33 119.6(4) . . ? C35 C34 H34 120.2 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 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 Ni01 Mg1 2.4901(9) . ? Ni01 Mg2 2.4741(9) . ? Ni01 C3 1.746(3) . ? Ni01 C4 1.768(3) . ? Ni01 C2 2.005(3) . ? Ni01 C1 2.046(3) . ? P1 N2 1.724(2) . ? P1 C59 1.856(3) . ? P1 C56 1.862(3) . ? P2 N3 1.723(2) . ? P2 C10 1.863(3) . ? P2 C13 1.848(3) . ? Mg1 N1 2.062(2) . ? Mg1 N2 2.072(2) . ? Mg1 C51 2.507(2) . ? Mg1 C2 2.482(3) . ? Mg2 N4 2.054(2) . ? Mg2 N3 2.066(2) . ? Mg2 C5 2.499(3) . ? Mg2 C1 2.366(3) . ? N1 C62 1.414(3) . ? N1 C51 1.336(3) . ? O1 C3 1.161(3) . ? O2 C4 1.153(3) . ? N4 C5 1.335(3) . ? N4 C16 1.419(3) . ? N2 C51 1.356(3) . ? N3 C5 1.357(3) . ? C62 C63 1.417(3) . ? C62 C67 1.394(3) . ? C63 C71 1.524(3) . ? C63 C64 1.393(3) . ? C72 C71 1.523(3) . ? C72 C77 1.391(4) . ? C72 C73 1.388(4) . ? C5 C6 1.556(3) . ? C71 H71 1.0000 . ? C71 C78 1.529(3) . ? C51 C52 1.562(3) . ? C78 C83 1.381(4) . ? C78 C79 1.392(4) . ? C64 H64 0.9500 . ? C64 C65 1.399(4) . ? C21 C20 1.393(3) . ? C21 C38 1.529(3) . ? C21 C16 1.407(3) . ? C25 H25 1.0000 . ? C25 C26 1.530(3) . ? C25 C17 1.524(3) . ? C25 C32 1.534(4) . ? C65 C66 1.384(3) . ? C65 C68 1.517(3) . ? C67 C66 1.392(3) . ? C67 C84 1.530(3) . ? C26 C31 1.386(4) . ? C26 C27 1.386(4) . ? C17 C16 1.403(3) . ? C17 C18 1.396(3) . ? C20 H20 0.9500 . ? C20 C19 1.385(4) . ? C38 H38 1.0000 . ? C38 C39 1.535(4) . ? C38 C45 1.522(4) . ? C66 H66 0.9500 . ? C68 H68 1.0000 . ? C68 C70 1.535(4) . ? C68 C69 1.517(4) . ? C83 H83 0.9500 . ? C83 C82 1.409(4) . ? C39 C40 1.390(4) . ? C39 C44 1.383(4) . ? C84 H84 1.0000 . ? C84 C85 1.524(4) . ? C84 C91 1.519(3) . ? C45 C46 1.391(4) . ? C45 C50 1.396(4) . ? C52 C53 1.540(4) . ? C52 C54 1.542(4) . ? C52 C55 1.542(4) . ? C85 C90 1.387(4) . ? C85 C86 1.390(4) . ? C91 C96 1.392(4) . ? C91 C92 1.400(4) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C8 C6 1.540(4) . ? C18 H18 0.9500 . ? C18 C19 1.391(4) . ? C77 H77 0.9500 . ? C77 C76 1.384(4) . ? C32 C33 1.403(4) . ? C32 C37 1.380(4) . ? C46 H46 0.9500 . ? C46 C47 1.383(4) . ? C19 C22 1.529(3) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C9 C6 1.534(4) . ? C90 H90 0.9500 . ? C90 C89 1.394(4) . ? C6 C7 1.540(4) . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C73 H73 0.9500 . ? C73 C74 1.387(4) . ? C31 H31 0.9500 . ? C31 C30 1.393(4) . ? C82 H82 0.9500 . ? C82 C81 1.382(4) . ? C81 H81 0.9500 . ? C81 C80 1.370(4) . ? C96 H96 0.9500 . ? C96 C95 1.386(4) . ? C59 H59 1.0000 . ? C59 C60 1.536(4) . ? C59 C61 1.535(4) . ? C79 H79 0.9500 . ? C79 C80 1.393(4) . ? C40 H40 0.9500 . ? C40 C41 1.385(4) . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C47 H47 0.9500 . ? C47 C48 1.385(4) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C58 C56 1.517(4) . ? C80 H80 0.9500 . ? C76 H76 0.9500 . ? C76 C75 1.377(4) . ? C92 H92 0.9500 . ? C92 C93 1.390(4) . ? C10 H10 1.0000 . ? C10 C11 1.524(4) . ? C10 C12 1.530(4) . ? C41 H41 0.9500 . ? C41 C42 1.375(5) . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C75 H75 0.9500 . ? C75 C74 1.379(4) . ? C22 H22 1.0000 . ? C22 C24 1.504(4) . ? C22 C23 1.551(5) . ? C2 C1 1.434(4) . ? C2 H2A 0.986(18) . ? C2 H2B 1.01(3) . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C86 H86 0.9500 . ? C86 C87 1.400(4) . ? C27 H27 0.9500 . ? C27 C28 1.391(4) . ? C30 H30 0.9500 . ? C30 C29 1.374(5) . ? C56 H56 1.0000 . ? C56 C57 1.532(4) . ? C94 H94 0.9500 . ? C94 C95 1.377(5) . ? C94 C93 1.391(4) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C44 H44 0.9500 . ? C44 C43 1.393(5) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C50 H50 0.9500 . ? C50 C49 1.382(4) . ? C33 H33 0.9500 . ? C33 C34 1.375(5) . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C48 H48 0.9500 . ? C48 C49 1.374(5) . ? C74 H74 0.9500 . ? C37 H37 0.9500 . ? C37 C36 1.398(5) . ? C29 H29 0.9500 . ? C29 C28 1.377(5) . ? C89 H89 0.9500 . ? C89 C88 1.383(5) . ? C1 H1A 1.05(4) . ? C1 H1B 1.13(4) . ? C95 H95 0.9500 . ? C93 H93 0.9500 . ? C49 H49 0.9500 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C88 H88 0.9500 . ? C88 C87 1.371(5) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C42 H42 0.9500 . ? C42 C43 1.370(6) . ? C13 H13 1.0000 . ? C13 C15 1.483(5) . ? C13 C14 1.517(5) . ? C28 H28 0.9500 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C87 H87 0.9500 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C36 H36 0.9500 . ? C36 C35 1.406(6) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C35 H35 0.9500 . ? C35 C34 1.374(6) . ? C43 H43 0.9500 . ? C34 H34 0.9500 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 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 Ni01 C2 C1 Mg2 2.0(3) . . . . ? P1 N2 C51 Mg1 -171.6(2) . . . . ? P1 N2 C51 N1 -172.87(17) . . . . ? P1 N2 C51 C52 5.3(3) . . . . ? P2 N3 C5 Mg2 179.4(2) . . . . ? P2 N3 C5 N4 -179.65(18) . . . . ? P2 N3 C5 C6 -0.9(4) . . . . ? Mg1 N1 C62 C63 -89.9(3) . . . . ? Mg1 N1 C62 C67 82.8(3) . . . . ? Mg1 N1 C51 N2 1.24(19) . . . . ? Mg1 N1 C51 C52 -176.9(2) . . . . ? Mg1 N2 C51 N1 -1.23(19) . . . . ? Mg1 N2 C51 C52 177.0(2) . . . . ? Mg1 C2 C1 Ni01 -28.5(2) . . . . ? Mg1 C2 C1 Mg2 -26.5(5) . . . . ? Mg2 N4 C5 N3 -1.0(2) . . . . ? Mg2 N4 C5 C6 -179.7(2) . . . . ? Mg2 N4 C16 C21 81.6(3) . . . . ? Mg2 N4 C16 C17 -91.1(3) . . . . ? Mg2 N3 C5 N4 0.9(2) . . . . ? Mg2 N3 C5 C6 179.7(2) . . . . ? N1 C62 C63 C71 4.6(3) . . . . ? N1 C62 C63 C64 -177.9(2) . . . . ? N1 C62 C67 C66 178.9(2) . . . . ? N1 C62 C67 C84 -1.1(3) . . . . ? N1 C51 C52 C53 -5.8(3) . . . . ? N1 C51 C52 C54 -126.4(3) . . . . ? N1 C51 C52 C55 113.1(3) . . . . ? N4 C5 C6 C8 -122.4(3) . . . . ? N4 C5 C6 C9 -2.1(4) . . . . ? N4 C5 C6 C7 117.3(3) . . . . ? N2 P1 C59 C60 -75.6(2) . . . . ? N2 P1 C59 C61 162.9(2) . . . . ? N2 P1 C56 C58 -46.9(2) . . . . ? N2 P1 C56 C57 78.8(2) . . . . ? N2 C51 C52 C53 176.2(2) . . . . ? N2 C51 C52 C54 55.7(3) . . . . ? N2 C51 C52 C55 -64.8(3) . . . . ? N3 P2 C10 C11 71.9(2) . . . . ? N3 P2 C10 C12 -168.5(2) . . . . ? N3 P2 C13 C15 59.5(3) . . . . ? N3 P2 C13 C14 -68.4(3) . . . . ? N3 C5 C6 C8 58.9(3) . . . . ? N3 C5 C6 C9 179.3(2) . . . . ? N3 C5 C6 C7 -61.3(3) . . . . ? C62 N1 C51 Mg1 -171.8(3) . . . . ? C62 N1 C51 N2 -170.6(2) . . . . ? C62 N1 C51 C52 11.3(4) . . . . ? C62 C63 C71 C72 -168.0(2) . . . . ? C62 C63 C71 C78 64.8(3) . . . . ? C62 C63 C64 C65 -2.6(3) . . . . ? C62 C67 C66 C65 0.7(4) . . . . ? C62 C67 C84 C85 -139.3(2) . . . . ? C62 C67 C84 C91 91.1(3) . . . . ? C63 C62 C67 C66 -8.4(3) . . . . ? C63 C62 C67 C84 171.7(2) . . . . ? C63 C71 C78 C83 -146.0(2) . . . . ? C63 C71 C78 C79 36.4(3) . . . . ? C63 C64 C65 C66 -4.9(4) . . . . ? C63 C64 C65 C68 174.5(2) . . . . ? C72 C71 C78 C83 86.0(3) . . . . ? C72 C71 C78 C79 -91.7(3) . . . . ? C72 C77 C76 C75 -1.3(5) . . . . ? C72 C73 C74 C75 -0.3(5) . . . . ? C5 N4 C16 C21 -106.9(3) . . . . ? C5 N4 C16 C17 80.4(3) . . . . ? C71 C63 C64 C65 174.7(2) . . . . ? C71 C72 C77 C76 179.3(3) . . . . ? C71 C72 C73 C74 -178.7(3) . . . . ? C71 C78 C83 C82 -177.5(2) . . . . ? C71 C78 C79 C80 177.0(2) . . . . ? C51 N1 C62 C63 78.0(3) . . . . ? C51 N1 C62 C67 -109.3(3) . . . . ? C78 C83 C82 C81 0.4(4) . . . . ? C78 C79 C80 C81 0.5(4) . . . . ? C64 C63 C71 C72 14.7(3) . . . . ? C64 C63 C71 C78 -112.6(2) . . . . ? C64 C65 C66 C67 6.0(4) . . . . ? C64 C65 C68 C70 -118.9(3) . . . . ? C64 C65 C68 C69 117.8(3) . . . . ? C21 C20 C19 C18 4.9(4) . . . . ? C21 C20 C19 C22 -173.5(3) . . . . ? C21 C38 C39 C40 56.9(3) . . . . ? C21 C38 C39 C44 -124.4(3) . . . . ? C21 C38 C45 C46 -138.0(2) . . . . ? C21 C38 C45 C50 44.1(3) . . . . ? C25 C26 C31 C30 177.9(2) . . . . ? C25 C26 C27 C28 -179.4(3) . . . . ? C25 C17 C16 N4 1.0(3) . . . . ? C25 C17 C16 C21 -171.7(2) . . . . ? C25 C17 C18 C19 179.2(2) . . . . ? C25 C32 C33 C34 -175.0(3) . . . . ? C25 C32 C37 C36 175.4(3) . . . . ? C67 C62 C63 C71 -168.2(2) . . . . ? C67 C62 C63 C64 9.3(3) . . . . ? C67 C84 C85 C90 -101.6(3) . . . . ? C67 C84 C85 C86 74.3(3) . . . . ? C67 C84 C91 C96 -141.1(2) . . . . ? C67 C84 C91 C92 38.4(4) . . . . ? C26 C25 C17 C16 -165.2(2) . . . . ? C26 C25 C17 C18 14.2(3) . . . . ? C26 C25 C32 C33 72.9(3) . . . . ? C26 C25 C32 C37 -101.6(3) . . . . ? C26 C31 C30 C29 2.0(4) . . . . ? C26 C27 C28 C29 1.0(5) . . . . ? C17 C25 C26 C31 84.6(3) . . . . ? C17 C25 C26 C27 -95.7(3) . . . . ? C17 C25 C32 C33 -158.6(3) . . . . ? C17 C25 C32 C37 26.9(4) . . . . ? C17 C18 C19 C20 -5.4(4) . . . . ? C17 C18 C19 C22 172.9(3) . . . . ? C20 C21 C38 C39 36.3(3) . . . . ? C20 C21 C38 C45 -93.4(3) . . . . ? C20 C21 C16 N4 177.9(2) . . . . ? C20 C21 C16 C17 -9.3(4) . . . . ? C20 C19 C22 C24 -154.6(3) . . . . ? C20 C19 C22 C23 83.2(3) . . . . ? C38 C21 C20 C19 -176.6(2) . . . . ? C38 C21 C16 N4 -3.1(4) . . . . ? C38 C21 C16 C17 169.7(2) . . . . ? C38 C39 C40 C41 179.4(2) . . . . ? C38 C39 C44 C43 -178.2(3) . . . . ? C38 C45 C46 C47 -178.6(3) . . . . ? C38 C45 C50 C49 177.8(3) . . . . ? C16 N4 C5 Mg2 -174.3(3) . . . . ? C16 N4 C5 N3 -175.2(2) . . . . ? C16 N4 C5 C6 6.0(4) . . . . ? C16 C21 C20 C19 2.4(4) . . . . ? C16 C21 C38 C39 -142.7(2) . . . . ? C16 C21 C38 C45 87.7(3) . . . . ? C16 C17 C18 C19 -1.4(4) . . . . ? C66 C65 C68 C70 60.6(3) . . . . ? C66 C65 C68 C69 -62.8(3) . . . . ? C66 C67 C84 C85 40.7(3) . . . . ? C66 C67 C84 C91 -88.9(3) . . . . ? C68 C65 C66 C67 -173.5(2) . . . . ? C83 C78 C79 C80 -0.7(4) . . . . ? C83 C82 C81 C80 -0.7(4) . . . . ? C39 C38 C45 C46 93.6(3) . . . . ? C39 C38 C45 C50 -84.4(3) . . . . ? C39 C40 C41 C42 -1.4(4) . . . . ? C39 C44 C43 C42 -0.9(5) . . . . ? C84 C67 C66 C65 -179.4(2) . . . . ? C84 C85 C90 C89 175.1(3) . . . . ? C84 C85 C86 C87 -175.5(2) . . . . ? C84 C91 C96 C95 179.2(3) . . . . ? C84 C91 C92 C93 179.8(3) . . . . ? C45 C38 C39 C40 -173.3(2) . . . . ? C45 C38 C39 C44 5.5(3) . . . . ? C45 C46 C47 C48 0.3(5) . . . . ? C45 C50 C49 C48 1.3(5) . . . . ? C85 C84 C91 C96 91.2(3) . . . . ? C85 C84 C91 C92 -89.3(3) . . . . ? C85 C90 C89 C88 0.2(5) . . . . ? C85 C86 C87 C88 0.4(4) . . . . ? C91 C84 C85 C90 28.0(3) . . . . ? C91 C84 C85 C86 -156.1(2) . . . . ? C91 C96 C95 C94 0.5(5) . . . . ? C91 C92 C93 C94 1.5(5) . . . . ? C18 C17 C16 N4 -178.4(2) . . . . ? C18 C17 C16 C21 8.9(4) . . . . ? C18 C19 C22 C24 27.1(4) . . . . ? C18 C19 C22 C23 -95.1(3) . . . . ? C77 C72 C71 C63 -96.9(3) . . . . ? C77 C72 C71 C78 29.3(3) . . . . ? C77 C72 C73 C74 -0.4(4) . . . . ? C77 C76 C75 C74 0.6(5) . . . . ? C32 C25 C26 C31 -147.3(2) . . . . ? C32 C25 C26 C27 32.4(3) . . . . ? C32 C25 C17 C16 67.6(3) . . . . ? C32 C25 C17 C18 -113.0(3) . . . . ? C32 C33 C34 C35 -0.6(6) . . . . ? C32 C37 C36 C35 -0.6(6) . . . . ? C46 C45 C50 C49 -0.2(4) . . . . ? C46 C47 C48 C49 0.8(5) . . . . ? C90 C85 C86 C87 0.6(4) . . . . ? C90 C89 C88 C87 0.8(5) . . . . ? C73 C72 C71 C63 81.3(3) . . . . ? C73 C72 C71 C78 -152.5(2) . . . . ? C73 C72 C77 C76 1.2(4) . . . . ? C31 C26 C27 C28 0.3(4) . . . . ? C31 C30 C29 C28 -0.6(5) . . . . ? C82 C81 C80 C79 0.3(4) . . . . ? C96 C91 C92 C93 -0.7(4) . . . . ? C59 P1 N2 Mg1 -40.6(2) . . . . ? C59 P1 N2 C51 126.6(2) . . . . ? C59 P1 C56 C58 55.5(2) . . . . ? C59 P1 C56 C57 -178.8(2) . . . . ? C79 C78 C83 C82 0.3(4) . . . . ? C40 C39 C44 C43 0.5(4) . . . . ? C40 C41 C42 C43 1.0(5) . . . . ? C47 C48 C49 C50 -1.5(5) . . . . ? C76 C75 C74 C73 0.2(5) . . . . ? C92 C91 C96 C95 -0.3(4) . . . . ? C10 P2 N3 Mg2 50.1(2) . . . . ? C10 P2 N3 C5 -129.0(2) . . . . ? C10 P2 C13 C15 -43.6(3) . . . . ? C10 P2 C13 C14 -171.5(3) . . . . ? C41 C42 C43 C44 0.1(6) . . . . ? C86 C85 C90 C89 -0.8(4) . . . . ? C27 C26 C31 C30 -1.8(4) . . . . ? C30 C29 C28 C27 -0.9(5) . . . . ? C56 P1 N2 Mg1 63.4(2) . . . . ? C56 P1 N2 C51 -129.4(2) . . . . ? C56 P1 C59 C60 -178.70(19) . . . . ? C56 P1 C59 C61 59.8(2) . . . . ? C44 C39 C40 C41 0.6(4) . . . . ? C50 C45 C46 C47 -0.5(4) . . . . ? C33 C32 C37 C36 0.8(5) . . . . ? C37 C32 C33 C34 -0.3(5) . . . . ? C37 C36 C35 C34 -0.2(6) . . . . ? C89 C88 C87 C86 -1.1(5) . . . . ? C95 C94 C93 C92 -1.3(5) . . . . ? C93 C94 C95 C96 0.3(5) . . . . ? C13 P2 N3 Mg2 -55.4(2) . . . . ? C13 P2 N3 C5 125.5(2) . . . . ? C13 P2 C10 C11 177.6(2) . . . . ? C13 P2 C10 C12 -62.9(2) . . . . ? C36 C35 C34 C33 0.8(6) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.500 0.000 0.000 758.8 179.7 ? 2 0.101 0.910 0.371 11.0 0.0 ? 3 0.320 0.469 0.880 7.2 0.0 ? 4 0.680 0.531 0.120 7.2 0.0 ? 5 0.899 0.090 0.629 11.0 0.0 ?