data_10882sadabs _publ_requested_journal 'test 10882' _publ_section_title ; ? Title ; loop_ _publ_author_name _publ_author_address 'Pascal Ortsack' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Josep Cornella' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'J\"org Rust' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Christian W. Lehmann' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; _audit_block_code ORP-OB-014 _audit_creation_date 2017-07-27 _audit_creation_method ; Olex2 1.2 (compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_id_orcid ? _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ; Title ; _chemical_formula_moiety 'C32 H56 Li2 Ni O4' _chemical_formula_sum 'C32 H56 Li2 Ni O4' _chemical_formula_weight 577.35 _chemical_properties_physical 'Air- & Moisture-sensitive' _chemical_melting_point ? 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' Li Li -0.0003 0.0001 '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' _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. ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.5241(13) _cell_length_b 18.135(2) _cell_length_c 17.197(2) _cell_angle_alpha 90 _cell_angle_beta 107.478(2) _cell_angle_gamma 90 _cell_volume 3130.6(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9890 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 0.29114(2) 0.65816(2) 0.66741(2) 0.01297(3) Uani 1 1 d . . . . . O1 O 0.16589(7) 0.52490(4) 0.81508(4) 0.02085(13) Uani 1 1 d . . . . . O2 O 0.16224(8) 0.44854(4) 0.66504(4) 0.02270(13) Uani 1 1 d . . . . . O3 O 0.38824(8) 0.61069(4) 0.47267(4) 0.02261(13) Uani 1 1 d . . . . . O4 O 0.46445(8) 0.76858(4) 0.52481(5) 0.02317(13) Uani 1 1 d . . . . . C1 C 0.09732(8) 0.64178(5) 0.61612(5) 0.01646(14) Uani 1 1 d . . . . . H1 H 0.071543 0.590110 0.597732 0.020 Uiso 1 1 calc R . . . . C2 C 0.15405(8) 0.68491(5) 0.56270(5) 0.01673(14) Uani 1 1 d . . . . . H2 H 0.161599 0.658506 0.513222 0.020 Uiso 1 1 calc R . . . . C3 C 0.12902(9) 0.76784(5) 0.55261(6) 0.01999(15) Uani 1 1 d . . . . . H3A H 0.032618 0.776673 0.527091 0.024 Uiso 1 1 calc R . . . . H3B H 0.176823 0.787750 0.515624 0.024 Uiso 1 1 calc R . . . . C4 C 0.17567(9) 0.80923(5) 0.63497(6) 0.01986(15) Uani 1 1 d . . . . . H4A H 0.215765 0.856904 0.626882 0.024 Uiso 1 1 calc R . . . . H4B H 0.097342 0.819941 0.653683 0.024 Uiso 1 1 calc R . . . . C5 C 0.27725(9) 0.76534(4) 0.70089(5) 0.01671(14) Uani 1 1 d . . . . . H5 H 0.364482 0.790729 0.725384 0.020 Uiso 1 1 calc R . . . . C6 C 0.23709(9) 0.71756(5) 0.75455(5) 0.01693(14) Uani 1 1 d . . . . . H6 H 0.299650 0.714245 0.811171 0.020 Uiso 1 1 calc R . . . . C7 C 0.09024(9) 0.70671(5) 0.74674(6) 0.01958(15) Uani 1 1 d . . . . . H7A H 0.052501 0.754074 0.758083 0.023 Uiso 1 1 calc R . . . . H7B H 0.082051 0.670559 0.788101 0.023 Uiso 1 1 calc R . . . . C8 C 0.00886(9) 0.67921(5) 0.66120(6) 0.01977(15) Uani 1 1 d . . . . . H8A H -0.059411 0.643739 0.666741 0.024 Uiso 1 1 calc R . . . . H8B H -0.037847 0.721515 0.628523 0.024 Uiso 1 1 calc R . . . . C9 C 0.41961(8) 0.57618(5) 0.71191(5) 0.01672(14) Uani 1 1 d . . . . . H9 H 0.402187 0.532175 0.675167 0.020 Uiso 1 1 calc R . . . . C10 C 0.48020(8) 0.63732(5) 0.67907(5) 0.01506(13) Uani 1 1 d . . . . . H10 H 0.5096(14) 0.6218(8) 0.6317(8) 0.023(3) Uiso 1 1 d . . . . . C11 C 0.58383(8) 0.68773(5) 0.73449(5) 0.01687(14) Uani 1 1 d . . . . . H11A H 0.554449 0.700216 0.782447 0.020 Uiso 1 1 calc R . . . . H11B H 0.586581 0.734182 0.704805 0.020 Uiso 1 1 calc R . . . . C12 C 0.72839(9) 0.65578(6) 0.76556(6) 0.02171(17) Uani 1 1 d . . . . . H12A H 0.735593 0.613580 0.730613 0.026 Uiso 1 1 calc R . . . . H12B H 0.791944 0.694088 0.759753 0.026 Uiso 1 1 calc R . . . . C13 C 0.76768(10) 0.63054(6) 0.85294(6) 0.02535(19) Uani 1 1 d . . . . . H13 H 0.831621 0.659161 0.892037 0.030 Uiso 1 1 calc R . . . . C14 C 0.71925(10) 0.57098(6) 0.87935(6) 0.0273(2) Uani 1 1 d . . . . . H14 H 0.752169 0.559719 0.935814 0.033 Uiso 1 1 calc R . . . . C15 C 0.61654(10) 0.52039(6) 0.82646(7) 0.02612(19) Uani 1 1 d . . . . . H15A H 0.616060 0.473592 0.856011 0.031 Uiso 1 1 calc R . . . . H15B H 0.641064 0.508843 0.776558 0.031 Uiso 1 1 calc R . . . . C16 C 0.47317(9) 0.55466(5) 0.80156(6) 0.02075(16) Uani 1 1 d . . . . . H16A H 0.483437 0.602378 0.831967 0.025 Uiso 1 1 calc R . . . . H16B H 0.4122(14) 0.5196(8) 0.8162(9) 0.025(3) Uiso 1 1 d . . . . . C17 C 0.22124(9) 0.56044(5) 0.89333(5) 0.01751(14) Uani 1 1 d . . . . . H17A H 0.244410 0.612360 0.886049 0.021 Uiso 1 1 calc R . . . . H17B H 0.302517 0.534416 0.925883 0.021 Uiso 1 1 calc R . . . . C18 C 0.11351(10) 0.55658(5) 0.93521(6) 0.02067(16) Uani 1 1 d . . . . . H18A H 0.054269 0.600164 0.921977 0.025 Uiso 1 1 calc R . . . . H18B H 0.152400 0.552859 0.995118 0.025 Uiso 1 1 calc R . . . . C19 C 0.03894(9) 0.48616(5) 0.89952(6) 0.02054(16) Uani 1 1 d . . . . . H19A H 0.086494 0.441591 0.926563 0.025 Uiso 1 1 calc R . . . . H19B H -0.052895 0.486061 0.903624 0.025 Uiso 1 1 calc R . . . . C20 C 0.03954(10) 0.49147(6) 0.81215(6) 0.02436(18) Uani 1 1 d . . . . . H20A H 0.031564 0.441905 0.787023 0.029 Uiso 1 1 calc R . . . . H20B H -0.035421 0.522372 0.779994 0.029 Uiso 1 1 calc R . . . . C21 C 0.23917(17) 0.38541(6) 0.70252(7) 0.0412(3) Uani 1 1 d . . . . . H21A H 0.209563 0.367286 0.748560 0.049 Uiso 0.75 1 calc R . P A 1 H21B H 0.335000 0.397998 0.723128 0.049 Uiso 0.75 1 calc R . P A 1 H21C H 0.182636 0.349032 0.719579 0.049 Uiso 0.25 1 calc R . P B 2 H21D H 0.313232 0.400193 0.750808 0.049 Uiso 0.25 1 calc R . P B 2 C22A C 0.21473(18) 0.32749(7) 0.63568(9) 0.0301(3) Uani 0.75 1 d . . P C 1 H22A H 0.292576 0.294445 0.644091 0.036 Uiso 0.75 1 calc R . P C 1 H22B H 0.134855 0.297545 0.632970 0.036 Uiso 0.75 1 calc R . P C 1 C22B C 0.2936(6) 0.3527(3) 0.6347(4) 0.0414(11) Uiso 0.25 1 d . . P C 2 H22C H 0.381279 0.374258 0.637434 0.050 Uiso 0.25 1 calc R . P C 2 H22D H 0.302466 0.298399 0.639633 0.050 Uiso 0.25 1 calc R . P C 2 C23 C 0.19401(13) 0.37338(7) 0.56070(7) 0.0327(2) Uani 1 1 d . . . . . H23A H 0.145202 0.345923 0.510940 0.039 Uiso 0.75 1 calc R . P C 1 H23B H 0.279482 0.391538 0.555011 0.039 Uiso 0.75 1 calc R . P C 1 H23C H 0.136293 0.330555 0.538282 0.039 Uiso 0.25 1 calc R . P C 2 H23D H 0.237129 0.389534 0.519739 0.039 Uiso 0.25 1 calc R . P C 2 C24 C 0.11107(10) 0.43554(6) 0.57856(6) 0.02411(18) Uani 1 1 d . . . . . H24A H 0.119848 0.480394 0.547767 0.029 Uiso 1 1 calc R . . . . H24B H 0.015913 0.421336 0.563258 0.029 Uiso 1 1 calc R . . . . C25 C 0.32884(11) 0.54093(5) 0.48259(6) 0.02465(18) Uani 1 1 d . . . . . H25A H 0.267387 0.547154 0.515842 0.030 Uiso 1 1 calc R . . . . H25B H 0.398567 0.504887 0.509998 0.030 Uiso 1 1 calc R . . . . C26 C 0.25332(14) 0.51454(7) 0.39743(8) 0.0372(3) Uani 1 1 d . . . . . H26A H 0.165499 0.493912 0.395901 0.045 Uiso 1 1 calc R . . . . H26B H 0.304633 0.476528 0.378401 0.045 Uiso 1 1 calc R . . . . C27 C 0.23729(12) 0.58426(7) 0.34555(7) 0.0335(2) Uani 1 1 d . . . . . H27A H 0.229849 0.572536 0.288125 0.040 Uiso 1 1 calc R . . . . H27B H 0.158576 0.613244 0.347478 0.040 Uiso 1 1 calc R . . . . C28 C 0.36480(14) 0.62408(7) 0.38685(6) 0.0337(2) Uani 1 1 d . . . . . H28A H 0.438915 0.604449 0.368627 0.040 Uiso 1 1 calc R . . . . H28B H 0.355582 0.677537 0.374819 0.040 Uiso 1 1 calc R . . . . C29 C 0.58717(12) 0.75717(6) 0.50533(8) 0.0325(2) Uani 1 1 d . . . . . H29A H 0.574287 0.766742 0.446787 0.039 Uiso 1 1 calc R . . . . H29B H 0.619085 0.705914 0.517948 0.039 Uiso 1 1 calc R . . . . C30 C 0.68565(11) 0.81130(6) 0.55773(7) 0.02766(19) Uani 1 1 d . . . . . H30A H 0.755889 0.824599 0.532740 0.033 Uiso 1 1 calc R . . . . H30B H 0.727623 0.791550 0.613198 0.033 Uiso 1 1 calc R . . . . C31 C 0.59542(11) 0.87669(5) 0.55906(6) 0.02451(18) Uani 1 1 d . . . . . H31A H 0.634406 0.908565 0.607039 0.029 Uiso 1 1 calc R . . . . H31B H 0.578499 0.906592 0.508809 0.029 Uiso 1 1 calc R . . . . C32 C 0.46874(10) 0.83941(5) 0.56414(6) 0.02040(16) Uani 1 1 d . . . . . H32A H 0.471029 0.832996 0.621714 0.024 Uiso 1 1 calc R . . . . H32B H 0.389593 0.869230 0.535783 0.024 Uiso 1 1 calc R . . . . Li1 Li 0.20608(17) 0.54805(9) 0.71347(10) 0.0196(3) Uani 1 1 d . . . . . Li2 Li 0.37199(17) 0.68550(9) 0.55297(10) 0.0206(3) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ni1 0.01223(5) 0.01237(5) 0.01373(5) 0.00024(3) 0.00301(3) 0.00076(3) O1 0.0207(3) 0.0279(3) 0.0148(3) -0.0052(2) 0.0067(2) -0.0095(2) O2 0.0350(4) 0.0154(3) 0.0155(3) -0.0016(2) 0.0043(3) -0.0003(2) O3 0.0311(3) 0.0211(3) 0.0147(3) -0.0019(2) 0.0054(2) -0.0056(3) O4 0.0276(3) 0.0175(3) 0.0288(3) -0.0042(2) 0.0151(3) -0.0047(2) C1 0.0139(3) 0.0153(3) 0.0191(3) -0.0015(3) 0.0033(3) 0.0000(3) C2 0.0162(3) 0.0166(3) 0.0157(3) -0.0001(3) 0.0023(3) 0.0016(3) C3 0.0202(4) 0.0179(4) 0.0197(4) 0.0041(3) 0.0028(3) 0.0034(3) C4 0.0224(4) 0.0138(3) 0.0228(4) 0.0016(3) 0.0059(3) 0.0027(3) C5 0.0180(3) 0.0134(3) 0.0181(3) -0.0010(3) 0.0044(3) -0.0001(3) C6 0.0182(3) 0.0162(3) 0.0164(3) -0.0012(3) 0.0053(3) 0.0005(3) C7 0.0197(4) 0.0198(4) 0.0215(4) -0.0005(3) 0.0095(3) 0.0022(3) C8 0.0147(3) 0.0212(4) 0.0239(4) -0.0010(3) 0.0065(3) 0.0014(3) C9 0.0158(3) 0.0153(3) 0.0190(3) 0.0015(3) 0.0051(3) 0.0027(3) C10 0.0140(3) 0.0177(3) 0.0134(3) -0.0002(3) 0.0039(2) 0.0009(3) C11 0.0139(3) 0.0191(3) 0.0168(3) 0.0001(3) 0.0034(3) 0.0001(3) C12 0.0135(3) 0.0301(4) 0.0210(4) -0.0018(3) 0.0044(3) 0.0010(3) C13 0.0167(4) 0.0343(5) 0.0212(4) -0.0028(4) -0.0001(3) 0.0080(3) C14 0.0218(4) 0.0382(5) 0.0201(4) 0.0052(4) 0.0034(3) 0.0139(4) C15 0.0225(4) 0.0261(4) 0.0300(5) 0.0090(4) 0.0082(4) 0.0104(3) C16 0.0182(4) 0.0225(4) 0.0227(4) 0.0080(3) 0.0080(3) 0.0059(3) C17 0.0176(3) 0.0198(4) 0.0145(3) -0.0020(3) 0.0040(3) -0.0017(3) C18 0.0238(4) 0.0208(4) 0.0199(4) -0.0026(3) 0.0103(3) -0.0011(3) C19 0.0216(4) 0.0202(4) 0.0216(4) 0.0018(3) 0.0092(3) -0.0020(3) C20 0.0203(4) 0.0328(5) 0.0195(4) -0.0034(3) 0.0052(3) -0.0098(3) C21 0.0754(10) 0.0231(5) 0.0183(4) 0.0035(3) 0.0037(5) 0.0152(5) C22A 0.0456(8) 0.0148(5) 0.0264(6) 0.0014(4) 0.0054(6) 0.0064(5) C23 0.0368(6) 0.0340(5) 0.0237(4) -0.0047(4) 0.0035(4) 0.0133(4) C24 0.0238(4) 0.0265(4) 0.0182(4) -0.0053(3) 0.0006(3) 0.0057(3) C25 0.0304(5) 0.0176(4) 0.0263(4) -0.0018(3) 0.0090(4) -0.0016(3) C26 0.0481(7) 0.0302(5) 0.0323(5) -0.0140(4) 0.0107(5) -0.0127(5) C27 0.0320(5) 0.0421(6) 0.0224(4) -0.0073(4) 0.0022(4) -0.0017(5) C28 0.0455(6) 0.0365(6) 0.0159(4) 0.0002(4) 0.0042(4) -0.0106(5) C29 0.0366(6) 0.0251(5) 0.0465(6) -0.0118(4) 0.0284(5) -0.0076(4) C30 0.0250(4) 0.0272(5) 0.0335(5) 0.0000(4) 0.0129(4) -0.0024(4) C31 0.0305(5) 0.0184(4) 0.0258(4) -0.0013(3) 0.0103(4) -0.0052(3) C32 0.0257(4) 0.0157(3) 0.0213(4) 0.0005(3) 0.0094(3) 0.0010(3) Li1 0.0225(7) 0.0186(7) 0.0182(7) -0.0009(5) 0.0068(6) -0.0022(6) Li2 0.0237(8) 0.0192(7) 0.0187(7) -0.0007(5) 0.0062(6) -0.0024(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; _olex2_submission_special_instructions 'No special instructions were received' _exptl_special_details ; Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75 ; _chemical_absolute_configuration rmad _shelx_SHELXL_version_number 2016/6