# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Nobuharu Iwasawa' _publ_contact_author_email niwasawa@chem.titech.ac.jp _publ_section_title ; Reaction of Bis(o-phosphinophenyl)silane with M(PPh3)4 (M=Ni, Pd, Pt): Synthesis and Structural Analysis of e2-(Si-H)metal(0) and Pentacoordinate Silyl Metal(II) Hydride Complexes of Ni Triad Bearing PSiP-Pincer Ligand ; loop_ _publ_author_name J.Takaya N.Iwasawa #============================================================================== data___h2-(Si-H)Pd(0) #TrackingRef '- Iwasawa_Dalton.cif' _database_code_depnum_ccdc_archive 'CCDC 740720' #============================================================================== _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C55 H47 P3 Pd Si' _chemical_formula_weight 935.33 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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.617(6) _cell_length_b 10.690(4) _cell_length_c 25.340(8) _cell_angle_alpha 90.00 _cell_angle_beta 93.252(12) _cell_angle_gamma 90.00 _cell_volume 4494(3) _cell_formula_units_Z 4 _cell_measurement_temperature 83(2) _cell_measurement_reflns_used 10160 _cell_measurement_theta_min 1.23 _cell_measurement_theta_max 27.35 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.382 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1928 _exptl_absorpt_coefficient_mu 0.584 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.869 _exptl_absorpt_correction_T_max 0.900 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 83(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rigaku rotating anode UX-18' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000' _diffrn_measurement_method \w-scan _diffrn_detector_area_resol_mean 8.33 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 58040 _diffrn_reflns_av_R_equivalents 0.0988 _diffrn_reflns_av_sigmaI/netI 0.0514 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.23 _diffrn_reflns_theta_max 27.35 _reflns_number_total 10160 _reflns_number_gt 8418 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+5.0394P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10160 _refine_ls_number_parameters 553 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0447 _refine_ls_R_factor_gt 0.0326 _refine_ls_wR_factor_ref 0.0816 _refine_ls_wR_factor_gt 0.0744 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_restrained_S_all 1.031 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.93863(15) 0.2149(2) 0.48033(9) 0.0208(5) Uani 1 1 d . A 1 C2 C 0.9086(2) 0.1223(3) 0.51153(14) 0.0571(11) Uani 1 1 d . A 1 H2 H 0.8581 0.0851 0.5015 0.068 Uiso 1 1 calc R A 1 C3 C 0.9516(2) 0.0815(4) 0.55813(15) 0.0678(13) Uani 1 1 d . A 1 H3 H 0.9287 0.0204 0.5800 0.081 Uiso 1 1 calc R A 1 C4 C 1.02705(17) 0.1307(3) 0.57193(11) 0.0336(6) Uani 1 1 d . A 1 H4 H 1.0566 0.1016 0.6027 0.040 Uiso 1 1 calc R A 1 C5 C 1.05922(15) 0.2225(2) 0.54072(9) 0.0236(5) Uani 1 1 d . A 1 H5 H 1.1109 0.2565 0.5501 0.028 Uiso 1 1 calc R A 1 C6 C 1.01529(15) 0.2652(2) 0.49503(9) 0.0226(5) Uani 1 1 d . A 1 H6 H 1.0374 0.3286 0.4739 0.027 Uiso 1 1 calc R A 1 C7 C 0.82330(13) 0.4062(2) 0.45074(8) 0.0155(4) Uani 1 1 d . A 1 C8 C 0.82966(16) 0.4364(3) 0.50475(9) 0.0282(6) Uani 1 1 d . A 1 H8 H 0.8650 0.3899 0.5281 0.034 Uiso 1 1 calc R A 1 C9 C 0.78405(17) 0.5351(3) 0.52443(10) 0.0341(6) Uani 1 1 d . A 1 H9 H 0.7881 0.5538 0.5611 0.041 Uiso 1 1 calc R A 1 C10 C 0.73312(16) 0.6056(2) 0.49078(11) 0.0277(6) Uani 1 1 d . A 1 H10 H 0.7025 0.6720 0.5045 0.033 Uiso 1 1 calc R A 1 C11 C 0.72699(16) 0.5786(2) 0.43671(10) 0.0262(5) Uani 1 1 d . A 1 H11 H 0.6931 0.6276 0.4134 0.031 Uiso 1 1 calc R A 1 C12 C 0.77133(16) 0.4786(2) 0.41711(9) 0.0237(5) Uani 1 1 d . A 1 H12 H 0.7662 0.4594 0.3805 0.028 Uiso 1 1 calc R A 1 C13 C 0.95527(13) 0.3463(2) 0.38587(9) 0.0176(4) Uani 1 1 d . A 1 C14 C 0.97892(14) 0.4723(2) 0.39393(9) 0.0203(5) Uani 1 1 d . A 1 H14 H 0.9480 0.5256 0.4149 0.024 Uiso 1 1 calc R A 1 C15 C 1.04785(15) 0.5189(2) 0.37101(9) 0.0242(5) Uani 1 1 d . A 1 H15 H 1.0630 0.6039 0.3763 0.029 Uiso 1 1 calc R A 1 C16 C 1.09440(15) 0.4406(3) 0.34042(10) 0.0258(5) Uani 1 1 d . A 1 H16 H 1.1417 0.4719 0.3257 0.031 Uiso 1 1 calc R A 1 C17 C 1.07074(15) 0.3161(3) 0.33172(9) 0.0258(5) Uani 1 1 d . A 1 H17 H 1.1019 0.2632 0.3107 0.031 Uiso 1 1 calc R A 1 C18 C 1.00118(15) 0.2690(2) 0.35381(9) 0.0210(5) Uani 1 1 d . A 1 H18 H 0.9850 0.1850 0.3471 0.025 Uiso 1 1 calc R A 1 C19 C 0.59131(13) 0.1764(2) 0.43523(8) 0.0147(4) Uani 1 1 d . A 1 C20 C 0.50967(14) 0.1460(2) 0.42214(9) 0.0189(5) Uani 1 1 d . A 1 H20 H 0.4959 0.0637 0.4107 0.023 Uiso 1 1 calc R A 1 C21 C 0.44899(15) 0.2362(2) 0.42583(10) 0.0232(5) Uani 1 1 d . A 1 H21 H 0.3944 0.2141 0.4174 0.028 Uiso 1 1 calc R A 1 C22 C 0.46797(15) 0.3583(2) 0.44186(9) 0.0227(5) Uani 1 1 d . A 1 H22 H 0.4265 0.4189 0.4443 0.027 Uiso 1 1 calc R A 1 C23 C 0.54873(15) 0.3907(2) 0.45436(10) 0.0238(5) Uani 1 1 d . A 1 H23 H 0.5622 0.4738 0.4649 0.029 Uiso 1 1 calc R A 1 C24 C 0.60929(14) 0.3007(2) 0.45131(9) 0.0202(5) Uani 1 1 d . A 1 H24 H 0.6637 0.3233 0.4602 0.024 Uiso 1 1 calc R A 1 C25 C 0.69927(13) 0.0239(2) 0.50075(8) 0.0166(4) Uani 1 1 d D A 1 C26 C 0.75302(15) -0.0749(2) 0.51166(9) 0.0217(5) Uani 1 1 d . A 1 H26 H 0.7748 -0.1185 0.4831 0.026 Uiso 1 1 calc R A 1 C27 C 0.77556(16) -0.1112(2) 0.56371(10) 0.0252(5) Uani 1 1 d . A 1 H27 H 0.8137 -0.1765 0.5700 0.030 Uiso 1 1 calc R A 1 C28 C 0.7421(2) -0.0514(3) 0.60614(10) 0.0275(7) Uani 0.926(4) 1 d P A 1 H28 H 0.7579 -0.0746 0.6414 0.033 Uiso 0.926(4) 1 calc PR A 1 C29 C 0.68513(18) 0.0426(3) 0.59621(10) 0.0284(7) Uani 0.926(4) 1 d P A 1 H29 H 0.6606 0.0816 0.6249 0.034 Uiso 0.926(4) 1 calc PR A 1 C30 C 0.66353(17) 0.0805(3) 0.54388(10) 0.0235(6) Uani 0.926(4) 1 d P A 1 H30 H 0.6246 0.1447 0.5377 0.028 Uiso 0.926(4) 1 calc PR A 1 C25B C 0.719(5) 0.046(5) 0.4996(9) 0.025 Uiso 0.00 1 d PGD A 2 C26B C 0.758(7) -0.068(6) 0.5103(15) 0.025 Uiso 0.00 1 d PG A 2 H26B H 0.7658 -0.1252 0.4825 0.030 Uiso 0.00 1 calc PR A 2 C27B C 0.784(5) -0.098(5) 0.5618(16) 0.025 Uiso 0.00 1 d PG A 2 H27B H 0.8104 -0.1751 0.5692 0.030 Uiso 0.00 1 calc PR A 2 C28B C 0.772(2) -0.014(3) 0.6026(9) 0.025 Uiso 0.074(4) 1 d PG A 2 H28B H 0.7905 -0.0340 0.6378 0.030 Uiso 0.074(4) 1 calc PR A 2 C29B C 0.7341(19) 0.100(2) 0.5919(7) 0.025 Uiso 0.074(4) 1 d PG A 2 H29B H 0.7260 0.1571 0.6197 0.030 Uiso 0.074(4) 1 calc PR A 2 C30B C 0.708(2) 0.129(3) 0.5404(9) 0.025 Uiso 0.074(4) 1 d PG A 2 H30B H 0.6813 0.2070 0.5331 0.030 Uiso 0.074(4) 1 calc PR A 2 C31 C 0.63082(13) -0.0777(2) 0.40445(8) 0.0150(4) Uani 1 1 d . A . C32 C 0.56901(14) -0.1397(2) 0.43098(9) 0.0182(4) Uani 1 1 d . . . H32 H 0.5546 -0.1109 0.4646 0.022 Uiso 1 1 calc R . . C33 C 0.52943(15) -0.2428(2) 0.40768(10) 0.0229(5) Uani 1 1 d . . . H33 H 0.4879 -0.2836 0.4253 0.028 Uiso 1 1 calc R . . C34 C 0.55136(16) -0.2861(2) 0.35791(10) 0.0251(5) Uani 1 1 d . . . H34 H 0.5227 -0.3532 0.3410 0.030 Uiso 1 1 calc R . . C35 C 0.61553(15) -0.2297(2) 0.33344(9) 0.0208(5) Uani 1 1 d . . . H35 H 0.6312 -0.2618 0.3006 0.025 Uiso 1 1 calc R . . C36 C 0.65796(13) -0.1257(2) 0.35634(8) 0.0157(4) Uani 1 1 d . . . C37 C 0.72211(14) 0.1146(2) 0.24054(8) 0.0173(4) Uani 1 1 d . A . C38 C 0.72725(13) -0.0125(2) 0.25477(8) 0.0156(4) Uani 1 1 d . . . C39 C 0.71014(14) -0.1032(2) 0.21442(9) 0.0197(5) Uani 1 1 d . . . H39 H 0.7137 -0.1896 0.2229 0.024 Uiso 1 1 calc R . . C40 C 0.68816(15) -0.0671(2) 0.16244(9) 0.0234(5) Uani 1 1 d . . . H40 H 0.6767 -0.1290 0.1362 0.028 Uiso 1 1 calc R . . C41 C 0.68302(17) 0.0596(2) 0.14904(9) 0.0280(6) Uani 1 1 d . . . H41 H 0.6682 0.0838 0.1137 0.034 Uiso 1 1 calc R . . C42 C 0.69976(16) 0.1505(2) 0.18768(9) 0.0251(5) Uani 1 1 d . . . H42 H 0.6962 0.2366 0.1786 0.030 Uiso 1 1 calc R . . C43 C 0.83104(14) 0.3193(2) 0.26110(8) 0.0172(4) Uani 1 1 d . A . C44 C 0.84955(15) 0.4451(2) 0.27411(9) 0.0211(5) Uani 1 1 d . . . H44 H 0.8166 0.4894 0.2972 0.025 Uiso 1 1 calc R . . C45 C 0.91548(15) 0.5055(2) 0.25353(10) 0.0247(5) Uani 1 1 d . . . H45 H 0.9265 0.5902 0.2626 0.030 Uiso 1 1 calc R . . C46 C 0.96548(16) 0.4423(2) 0.21973(10) 0.0266(5) Uani 1 1 d . . . H46 H 1.0100 0.4838 0.2056 0.032 Uiso 1 1 calc R . . C47 C 0.94902(16) 0.3174(2) 0.20701(10) 0.0274(5) Uani 1 1 d . . . H47 H 0.9827 0.2736 0.1842 0.033 Uiso 1 1 calc R . . C48 C 0.88265(15) 0.2559(2) 0.22775(9) 0.0220(5) Uani 1 1 d . . . H48 H 0.8726 0.1706 0.2192 0.026 Uiso 1 1 calc R . . C49 C 0.65939(14) 0.3413(2) 0.27853(8) 0.0179(4) Uani 1 1 d . A . C50 C 0.58884(15) 0.3093(2) 0.30370(9) 0.0240(5) Uani 1 1 d . . . H50 H 0.5903 0.2435 0.3289 0.029 Uiso 1 1 calc R . . C51 C 0.51636(16) 0.3736(3) 0.29197(10) 0.0300(6) Uani 1 1 d . . . H51 H 0.4691 0.3502 0.3089 0.036 Uiso 1 1 calc R . . C52 C 0.51339(16) 0.4721(3) 0.25541(10) 0.0284(6) Uani 1 1 d . . . H52 H 0.4641 0.5148 0.2472 0.034 Uiso 1 1 calc R . . C53 C 0.58357(16) 0.5072(2) 0.23103(10) 0.0264(5) Uani 1 1 d . . . H53 H 0.5821 0.5751 0.2068 0.032 Uiso 1 1 calc R . . C54 C 0.65633(15) 0.4421(2) 0.24238(9) 0.0217(5) Uani 1 1 d . . . H54 H 0.7036 0.4662 0.2256 0.026 Uiso 1 1 calc R . . C55 C 0.81460(15) -0.2146(2) 0.31879(9) 0.0218(5) Uani 1 1 d . . . H55A H 0.7812 -0.2762 0.2991 0.033 Uiso 1 1 calc R . . H55B H 0.8305 -0.2479 0.3539 0.033 Uiso 1 1 calc R . . H55C H 0.8629 -0.1969 0.2996 0.033 Uiso 1 1 calc R . . Si1 Si 0.75453(4) -0.06370(5) 0.32625(2) 0.01354(12) Uani 1 1 d . . . P1 P 0.87505(3) 0.27032(5) 0.42234(2) 0.01435(11) Uani 1 1 d . . . P2 P 0.67773(3) 0.06853(5) 0.43025(2) 0.01260(11) Uani 1 1 d D . . P3 P 0.74758(3) 0.23578(5) 0.29184(2) 0.01417(11) Uani 1 1 d . . . Pd1 Pd 0.780920(10) 0.129837(14) 0.374334(6) 0.01208(5) Uani 1 1 d . A . H91 H 0.8317(18) 0.007(3) 0.3520(11) 0.032(8) 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 C1 0.0217(12) 0.0188(11) 0.0212(11) 0.0007(9) -0.0057(9) -0.0007(9) C2 0.0355(17) 0.071(2) 0.061(2) 0.0423(18) -0.0297(16) -0.0309(17) C3 0.043(2) 0.086(3) 0.070(2) 0.058(2) -0.0304(18) -0.036(2) C4 0.0282(14) 0.0367(15) 0.0343(14) 0.0099(12) -0.0126(12) 0.0033(12) C5 0.0177(11) 0.0274(13) 0.0251(12) -0.0062(10) -0.0046(9) 0.0019(10) C6 0.0202(12) 0.0235(12) 0.0239(12) -0.0005(9) -0.0008(9) -0.0017(10) C7 0.0146(10) 0.0146(10) 0.0174(10) -0.0026(8) 0.0013(8) -0.0045(8) C8 0.0234(13) 0.0428(16) 0.0179(11) -0.0070(10) -0.0027(10) 0.0073(11) C9 0.0293(14) 0.0485(17) 0.0245(13) -0.0174(12) 0.0025(11) 0.0067(13) C10 0.0216(12) 0.0231(12) 0.0395(14) -0.0107(11) 0.0110(11) -0.0043(10) C11 0.0301(14) 0.0183(11) 0.0308(13) 0.0069(10) 0.0085(11) 0.0045(10) C12 0.0316(14) 0.0212(12) 0.0185(11) 0.0023(9) 0.0033(10) 0.0065(10) C13 0.0143(10) 0.0207(11) 0.0172(10) -0.0025(8) -0.0027(8) -0.0013(9) C14 0.0197(11) 0.0205(11) 0.0208(11) -0.0040(9) 0.0014(9) -0.0033(9) C15 0.0240(12) 0.0252(12) 0.0230(12) -0.0007(9) -0.0020(10) -0.0072(10) C16 0.0179(12) 0.0360(14) 0.0237(12) 0.0027(10) 0.0023(9) -0.0025(10) C17 0.0236(12) 0.0340(14) 0.0204(11) -0.0024(10) 0.0058(9) 0.0058(11) C18 0.0228(12) 0.0211(11) 0.0189(11) -0.0040(9) 0.0002(9) 0.0001(10) C19 0.0154(10) 0.0175(10) 0.0114(9) 0.0003(8) 0.0020(8) 0.0011(9) C20 0.0187(11) 0.0186(11) 0.0192(10) 0.0013(8) 0.0002(9) -0.0007(9) C21 0.0155(11) 0.0260(12) 0.0279(12) 0.0040(10) 0.0001(9) 0.0005(10) C22 0.0192(12) 0.0233(12) 0.0256(12) 0.0007(9) 0.0018(9) 0.0083(10) C23 0.0217(12) 0.0204(12) 0.0295(12) -0.0061(10) 0.0017(10) 0.0026(10) C24 0.0143(11) 0.0217(12) 0.0245(11) -0.0056(9) 0.0009(9) 0.0000(9) C25 0.0168(10) 0.0204(11) 0.0124(10) -0.0018(8) 0.0002(8) -0.0016(9) C26 0.0244(12) 0.0220(12) 0.0186(11) -0.0024(9) 0.0000(9) 0.0009(10) C27 0.0265(13) 0.0246(12) 0.0239(12) 0.0044(10) -0.0051(10) 0.0008(10) C28 0.0368(17) 0.0312(15) 0.0137(12) 0.0033(10) -0.0061(11) -0.0063(13) C29 0.0363(17) 0.0347(16) 0.0144(12) -0.0044(11) 0.0027(11) -0.0009(13) C30 0.0264(15) 0.0282(14) 0.0159(12) -0.0016(10) 0.0007(10) 0.0055(12) C31 0.0158(10) 0.0141(10) 0.0148(10) 0.0000(8) -0.0017(8) -0.0001(8) C32 0.0181(11) 0.0190(11) 0.0178(10) -0.0007(8) 0.0041(8) 0.0019(9) C33 0.0185(11) 0.0210(12) 0.0297(12) 0.0024(9) 0.0048(10) -0.0032(9) C34 0.0260(13) 0.0220(12) 0.0267(12) -0.0041(10) -0.0025(10) -0.0089(10) C35 0.0257(12) 0.0193(11) 0.0175(11) -0.0039(9) 0.0012(9) -0.0055(10) C36 0.0165(10) 0.0155(10) 0.0151(10) 0.0001(8) 0.0007(8) -0.0014(9) C37 0.0162(10) 0.0215(11) 0.0140(10) -0.0021(8) -0.0004(8) -0.0004(9) C38 0.0122(10) 0.0224(11) 0.0124(9) -0.0027(8) 0.0034(8) -0.0011(9) C39 0.0192(11) 0.0209(11) 0.0191(11) -0.0051(9) 0.0023(9) -0.0032(9) C40 0.0229(12) 0.0288(13) 0.0179(11) -0.0091(9) -0.0039(9) -0.0023(10) C41 0.0330(14) 0.0335(14) 0.0165(11) -0.0013(10) -0.0064(10) 0.0059(12) C42 0.0330(14) 0.0241(12) 0.0176(11) -0.0004(9) -0.0048(10) 0.0051(11) C43 0.0178(11) 0.0188(11) 0.0147(10) 0.0027(8) -0.0008(8) 0.0000(9) C44 0.0235(12) 0.0200(11) 0.0198(11) -0.0017(9) 0.0008(9) 0.0000(10) C45 0.0273(13) 0.0191(12) 0.0272(12) 0.0017(9) -0.0017(10) -0.0023(10) C46 0.0236(13) 0.0267(13) 0.0302(13) 0.0063(10) 0.0067(10) -0.0050(10) C47 0.0257(13) 0.0278(13) 0.0299(13) -0.0003(10) 0.0112(10) 0.0001(11) C48 0.0226(12) 0.0197(11) 0.0239(12) -0.0004(9) 0.0043(9) -0.0007(9) C49 0.0199(11) 0.0218(11) 0.0118(10) -0.0019(8) -0.0013(8) 0.0011(9) C50 0.0221(12) 0.0301(13) 0.0199(11) 0.0029(10) 0.0013(9) 0.0016(10) C51 0.0209(12) 0.0435(16) 0.0256(12) -0.0024(11) 0.0020(10) 0.0048(11) C52 0.0245(13) 0.0342(14) 0.0253(12) -0.0073(11) -0.0078(10) 0.0102(11) C53 0.0341(14) 0.0231(12) 0.0213(12) -0.0007(9) -0.0055(10) 0.0080(11) C54 0.0247(12) 0.0232(12) 0.0168(10) 0.0005(9) -0.0013(9) 0.0032(10) C55 0.0212(12) 0.0195(11) 0.0246(12) -0.0037(9) 0.0000(9) 0.0025(9) Si1 0.0140(3) 0.0140(3) 0.0126(3) -0.0021(2) 0.0009(2) -0.0005(2) P1 0.0146(3) 0.0140(3) 0.0140(2) -0.0015(2) -0.0023(2) -0.0010(2) P2 0.0129(3) 0.0144(3) 0.0105(2) -0.00160(19) 0.00107(19) -0.0002(2) P3 0.0165(3) 0.0149(3) 0.0110(2) -0.0010(2) 0.0002(2) 0.0000(2) Pd1 0.01179(8) 0.01278(8) 0.01159(8) -0.00186(6) -0.00003(5) -0.00112(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. ; 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 C1 C2 1.378(4) . ? C1 C6 1.413(3) . ? C1 P1 1.857(2) . ? C2 C3 1.413(4) . ? C2 H2 0.9500 . ? C3 C4 1.386(4) . ? C3 H3 0.9500 . ? C4 C5 1.386(4) . ? C4 H4 0.9500 . ? C5 C6 1.410(3) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.404(3) . ? C7 C12 1.410(3) . ? C7 P1 1.854(2) . ? C8 C9 1.407(4) . ? C8 H8 0.9500 . ? C9 C10 1.389(4) . ? C9 H9 0.9500 . ? C10 C11 1.398(4) . ? C10 H10 0.9500 . ? C11 C12 1.405(3) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.412(3) . ? C13 C14 1.415(3) . ? C13 P1 1.852(2) . ? C14 C15 1.405(3) . ? C14 H14 0.9500 . ? C15 C16 1.403(4) . ? C15 H15 0.9500 . ? C16 C17 1.402(4) . ? C16 H16 0.9500 . ? C17 C18 1.406(4) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C24 1.416(3) . ? C19 C20 1.416(3) . ? C19 P2 1.852(2) . ? C20 C21 1.402(3) . ? C20 H20 0.9500 . ? C21 C22 1.397(3) . ? C21 H21 0.9500 . ? C22 C23 1.405(3) . ? C22 H22 0.9500 . ? C23 C24 1.398(3) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.400(3) . ? C25 C30 1.410(3) . ? C25 P2 1.864(2) . ? C26 C27 1.405(3) . ? C26 H26 0.9500 . ? C27 C28 1.393(4) . ? C27 H27 0.9500 . ? C28 C29 1.394(4) . ? C28 H28 0.9500 . ? C29 C30 1.413(4) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C25B C26B 1.3900 . ? C25B C30B 1.3900 . ? C25B P2 1.868(16) . ? C26B C27B 1.3900 . ? C26B H26B 0.9500 . ? C27B C28B 1.3900 . ? C27B H27B 0.9500 . ? C28B C29B 1.3900 . ? C28B H28B 0.9500 . ? C29B C30B 1.3900 . ? C29B H29B 0.9500 . ? C30B H30B 0.9500 . ? C31 C36 1.420(3) . ? C31 C32 1.423(3) . ? C31 P2 1.849(2) . ? C32 C33 1.397(3) . ? C32 H32 0.9500 . ? C33 C34 1.410(4) . ? C33 H33 0.9500 . ? C34 C35 1.400(4) . ? C34 H34 0.9500 . ? C35 C36 1.423(3) . ? C35 H35 0.9500 . ? C36 Si1 1.933(2) . ? C37 C38 1.408(3) . ? C37 C42 1.422(3) . ? C37 P3 1.866(2) . ? C38 C39 1.426(3) . ? C38 Si1 1.922(2) . ? C39 C40 1.401(3) . ? C39 H39 0.9500 . ? C40 C41 1.398(4) . ? C40 H40 0.9500 . ? C41 C42 1.397(3) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.411(3) . ? C43 C44 1.415(3) . ? C43 P3 1.857(2) . ? C44 C45 1.398(4) . ? C44 H44 0.9500 . ? C45 C46 1.400(4) . ? C45 H45 0.9500 . ? C46 C47 1.397(4) . ? C46 H46 0.9500 . ? C47 C48 1.411(4) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C50 1.408(3) . ? C49 C54 1.413(3) . ? C49 P3 1.865(2) . ? C50 C51 1.404(4) . ? C50 H50 0.9500 . ? C51 C52 1.402(4) . ? C51 H51 0.9500 . ? C52 C53 1.401(4) . ? C52 H52 0.9500 . ? C53 C54 1.411(3) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 Si1 1.912(2) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? Si1 Pd1 2.4283(8) . ? Si1 H91 1.60(3) . ? P1 Pd1 2.4425(8) . ? P2 Pd1 2.3776(8) . ? P3 Pd1 2.4140(8) . ? Pd1 H91 1.67(3) . ? 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 C2 C1 C6 118.2(2) . . ? C2 C1 P1 118.36(19) . . ? C6 C1 P1 123.44(18) . . ? C1 C2 C3 121.3(3) . . ? C1 C2 H2 119.4 . . ? C3 C2 H2 119.4 . . ? C4 C3 C2 120.0(3) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C5 C4 C3 119.8(2) . . ? C5 C4 H4 120.1 . . ? C3 C4 H4 120.1 . . ? C4 C5 C6 120.0(2) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C1 120.7(2) . . ? C5 C6 H6 119.7 . . ? C1 C6 H6 119.7 . . ? C8 C7 C12 118.2(2) . . ? C8 C7 P1 123.20(18) . . ? C12 C7 P1 118.52(17) . . ? C7 C8 C9 120.4(2) . . ? C7 C8 H8 119.8 . . ? C9 C8 H8 119.8 . . ? C10 C9 C8 120.7(2) . . ? C10 C9 H9 119.6 . . ? C8 C9 H9 119.6 . . ? C9 C10 C11 119.9(2) . . ? C9 C10 H10 120.1 . . ? C11 C10 H10 120.1 . . ? C10 C11 C12 119.5(2) . . ? C10 C11 H11 120.2 . . ? C12 C11 H11 120.2 . . ? C11 C12 C7 121.3(2) . . ? C11 C12 H12 119.3 . . ? C7 C12 H12 119.3 . . ? C18 C13 C14 119.0(2) . . ? C18 C13 P1 117.28(17) . . ? C14 C13 P1 123.17(18) . . ? C15 C14 C13 120.3(2) . . ? C15 C14 H14 119.8 . . ? C13 C14 H14 119.8 . . ? C16 C15 C14 120.3(2) . . ? C16 C15 H15 119.8 . . ? C14 C15 H15 119.8 . . ? C17 C16 C15 119.7(2) . . ? C17 C16 H16 120.2 . . ? C15 C16 H16 120.2 . . ? C16 C17 C18 120.5(2) . . ? C16 C17 H17 119.8 . . ? C18 C17 H17 119.8 . . ? C17 C18 C13 120.2(2) . . ? C17 C18 H18 119.9 . . ? C13 C18 H18 119.9 . . ? C24 C19 C20 117.8(2) . . ? C24 C19 P2 116.88(16) . . ? C20 C19 P2 125.26(17) . . ? C21 C20 C19 120.6(2) . . ? C21 C20 H20 119.7 . . ? C19 C20 H20 119.7 . . ? C22 C21 C20 120.7(2) . . ? C22 C21 H21 119.7 . . ? C20 C21 H21 119.7 . . ? C21 C22 C23 119.6(2) . . ? C21 C22 H22 120.2 . . ? C23 C22 H22 120.2 . . ? C24 C23 C22 119.9(2) . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C23 C24 C19 121.4(2) . . ? C23 C24 H24 119.3 . . ? C19 C24 H24 119.3 . . ? C26 C25 C30 117.6(2) . . ? C26 C25 P2 117.90(16) . . ? C30 C25 P2 124.52(18) . . ? C25 C26 C27 121.8(2) . . ? C25 C26 H26 119.1 . . ? C27 C26 H26 119.1 . . ? C28 C27 C26 120.1(2) . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C27 C28 C29 119.2(2) . . ? C27 C28 H28 120.4 . . ? C29 C28 H28 120.4 . . ? C28 C29 C30 120.7(2) . . ? C28 C29 H29 119.7 . . ? C30 C29 H29 119.7 . . ? C25 C30 C29 120.6(2) . . ? C25 C30 H30 119.7 . . ? C29 C30 H30 119.7 . . ? C26B C25B C30B 120.0 . . ? C26B C25B P2 116(2) . . ? C30B C25B P2 124(2) . . ? C25B C26B C27B 120.0 . . ? C25B C26B H26B 120.0 . . ? C27B C26B H26B 120.0 . . ? C26B C27B C28B 120.0 . . ? C26B C27B H27B 120.0 . . ? C28B C27B H27B 120.0 . . ? C29B C28B C27B 120.0 . . ? C29B C28B H28B 120.0 . . ? C27B C28B H28B 120.0 . . ? C28B C29B C30B 120.0 . . ? C28B C29B H29B 120.0 . . ? C30B C29B H29B 120.0 . . ? C29B C30B C25B 120.0 . . ? C29B C30B H30B 120.0 . . ? C25B C30B H30B 120.0 . . ? C36 C31 C32 120.7(2) . . ? C36 C31 P2 117.46(16) . . ? C32 C31 P2 121.86(16) . . ? C33 C32 C31 120.2(2) . . ? C33 C32 H32 119.9 . . ? C31 C32 H32 119.9 . . ? C32 C33 C34 119.8(2) . . ? C32 C33 H33 120.1 . . ? C34 C33 H33 120.1 . . ? C35 C34 C33 119.8(2) . . ? C35 C34 H34 120.1 . . ? C33 C34 H34 120.1 . . ? C34 C35 C36 121.9(2) . . ? C34 C35 H35 119.1 . . ? C36 C35 H35 119.1 . . ? C31 C36 C35 117.3(2) . . ? C31 C36 Si1 121.75(16) . . ? C35 C36 Si1 120.69(17) . . ? C38 C37 C42 120.7(2) . . ? C38 C37 P3 118.92(16) . . ? C42 C37 P3 120.38(18) . . ? C37 C38 C39 117.8(2) . . ? C37 C38 Si1 121.60(15) . . ? C39 C38 Si1 120.60(17) . . ? C40 C39 C38 121.2(2) . . ? C40 C39 H39 119.4 . . ? C38 C39 H39 119.4 . . ? C41 C40 C39 120.3(2) . . ? C41 C40 H40 119.9 . . ? C39 C40 H40 119.9 . . ? C42 C41 C40 119.8(2) . . ? C42 C41 H41 120.1 . . ? C40 C41 H41 120.1 . . ? C41 C42 C37 120.2(2) . . ? C41 C42 H42 119.9 . . ? C37 C42 H42 119.9 . . ? C48 C43 C44 117.7(2) . . ? C48 C43 P3 120.92(17) . . ? C44 C43 P3 121.12(18) . . ? C45 C44 C43 121.1(2) . . ? C45 C44 H44 119.5 . . ? C43 C44 H44 119.5 . . ? C44 C45 C46 120.7(2) . . ? C44 C45 H45 119.6 . . ? C46 C45 H45 119.6 . . ? C47 C46 C45 119.1(2) . . ? C47 C46 H46 120.4 . . ? C45 C46 H46 120.4 . . ? C46 C47 C48 120.4(2) . . ? C46 C47 H47 119.8 . . ? C48 C47 H47 119.8 . . ? C47 C48 C43 120.9(2) . . ? C47 C48 H48 119.5 . . ? C43 C48 H48 119.5 . . ? C50 C49 C54 118.6(2) . . ? C50 C49 P3 115.91(17) . . ? C54 C49 P3 125.28(18) . . ? C51 C50 C49 120.8(2) . . ? C51 C50 H50 119.6 . . ? C49 C50 H50 119.6 . . ? C52 C51 C50 120.3(3) . . ? C52 C51 H51 119.8 . . ? C50 C51 H51 119.8 . . ? C53 C52 C51 119.6(2) . . ? C53 C52 H52 120.2 . . ? C51 C52 H52 120.2 . . ? C52 C53 C54 120.2(2) . . ? C52 C53 H53 119.9 . . ? C54 C53 H53 119.9 . . ? C53 C54 C49 120.5(2) . . ? C53 C54 H54 119.8 . . ? C49 C54 H54 119.8 . . ? Si1 C55 H55A 109.5 . . ? Si1 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? Si1 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C55 Si1 C38 104.10(10) . . ? C55 Si1 C36 101.53(11) . . ? C38 Si1 C36 108.22(9) . . ? C55 Si1 Pd1 133.47(8) . . ? C38 Si1 Pd1 104.86(7) . . ? C36 Si1 Pd1 102.97(7) . . ? C55 Si1 H91 91.7(10) . . ? C38 Si1 H91 113.0(10) . . ? C36 Si1 H91 131.9(10) . . ? Pd1 Si1 H91 43.3(10) . . ? C13 P1 C7 102.31(10) . . ? C13 P1 C1 98.12(11) . . ? C7 P1 C1 101.42(10) . . ? C13 P1 Pd1 118.67(7) . . ? C7 P1 Pd1 112.14(7) . . ? C1 P1 Pd1 121.17(8) . . ? C31 P2 C19 103.74(10) . . ? C31 P2 C25 100.18(10) . . ? C19 P2 C25 101.63(10) . . ? C31 P2 C25B 110(2) . . ? C19 P2 C25B 105.3(16) . . ? C25 P2 C25B 13(3) . . ? C31 P2 Pd1 109.03(7) . . ? C19 P2 Pd1 117.21(7) . . ? C25 P2 Pd1 122.40(8) . . ? C25B P2 Pd1 111(3) . . ? C43 P3 C49 103.36(11) . . ? C43 P3 C37 100.75(10) . . ? C49 P3 C37 98.56(10) . . ? C43 P3 Pd1 116.65(7) . . ? C49 P3 Pd1 125.44(7) . . ? C37 P3 Pd1 108.03(8) . . ? P2 Pd1 P3 120.49(3) . . ? P2 Pd1 Si1 87.04(3) . . ? P3 Pd1 Si1 86.51(3) . . ? P2 Pd1 P1 109.63(3) . . ? P3 Pd1 P1 104.59(3) . . ? Si1 Pd1 P1 150.00(2) . . ? P2 Pd1 H91 112.4(10) . . ? P3 Pd1 H91 99.7(9) . . ? Si1 Pd1 H91 40.9(10) . . ? P1 Pd1 H91 109.2(10) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.35 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.584 _refine_diff_density_min -0.775 _refine_diff_density_rms 0.083 #===END #============================================================================== data___h2-(Si-H)Ni(0) #TrackingRef '- Iwasawa_Dalton.cif' _database_code_depnum_ccdc_archive 'CCDC 819276' #============================================================================== #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C55 H47 Ni P3 Si ' _chemical_formula_moiety 'C55 H47 Ni P3 Si ' _chemical_formula_weight 887.68 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 12.2584(4) _cell_length_b 18.3081(8) _cell_length_c 19.6284(8) _cell_angle_alpha 91.3972(13) _cell_angle_beta 90.1161(12) _cell_angle_gamma 90.9045(12) _cell_volume 4403.3(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 75153 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.14 _exptl_crystal_density_diffrn 1.339 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1856.00 _exptl_absorpt_coefficient_mu 0.615 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 173.1 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 104417 _diffrn_reflns_av_R_equivalents 0.035 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 20082 _reflns_number_gt 17720 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0340 _refine_ls_wR_factor_ref 0.1229 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 20082 _refine_ls_number_parameters 1090 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0030 _refine_diff_density_max 0.44 _refine_diff_density_min -0.53 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Ni Ni 0.339 1.112 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Si Si 0.082 0.070 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ni(1) Ni 0.625526(15) 0.367006(11) 0.752220(10) 0.01817(5) Uani 1.00 1 d . . . Ni(2) Ni 0.874152(15) -0.130573(10) 0.756018(9) 0.01731(5) Uani 1.00 1 d . . . P(1) P 0.56529(3) 0.32789(2) 0.65194(2) 0.02079(8) Uani 1.00 1 d . . . P(2) P 0.52205(3) 0.32440(2) 0.83417(2) 0.02052(8) Uani 1.00 1 d . . . P(3) P 0.79787(3) 0.34034(2) 0.76589(2) 0.01953(8) Uani 1.00 1 d . . . P(4) P 0.97742(3) -0.17791(2) 0.83602(2) 0.01908(8) Uani 1.00 1 d . . . P(5) P 0.92849(3) -0.16361(2) 0.65393(2) 0.02010(8) Uani 1.00 1 d . . . P(6) P 0.70144(3) -0.16114(2) 0.76851(2) 0.01830(8) Uani 1.00 1 d . . . Si(1) Si 0.50417(3) 0.45971(2) 0.74726(2) 0.02010(8) Uani 1.00 1 d . . . Si(2) Si 1.00148(3) -0.03977(2) 0.75342(2) 0.02029(8) Uani 1.00 1 d . . . C(1) C 0.62510(14) 0.36054(10) 0.57138(8) 0.0252(3) Uani 1.00 1 d . . . C(2) C 0.6191(2) 0.43490(12) 0.55969(11) 0.0435(5) Uani 1.00 1 d . . . C(3) C 0.6585(2) 0.46449(13) 0.50009(13) 0.0510(5) Uani 1.00 1 d . . . C(4) C 0.70643(17) 0.41967(13) 0.45130(10) 0.0411(4) Uani 1.00 1 d . . . C(5) C 0.71505(16) 0.34635(12) 0.46213(10) 0.0380(4) Uani 1.00 1 d . . . C(6) C 0.67427(15) 0.31673(11) 0.52184(9) 0.0313(3) Uani 1.00 1 d . . . C(7) C 0.42594(13) 0.36181(9) 0.64102(8) 0.0227(3) Uani 1.00 1 d . . . C(8) C 0.39613(13) 0.41689(9) 0.68776(8) 0.0231(3) Uani 1.00 1 d . . . C(9) C 0.28909(14) 0.44238(10) 0.68581(10) 0.0304(3) Uani 1.00 1 d . . . C(10) C 0.21383(15) 0.41403(11) 0.63917(11) 0.0363(4) Uani 1.00 1 d . . . C(11) C 0.24652(15) 0.36262(12) 0.59024(10) 0.0366(4) Uani 1.00 1 d . . . C(12) C 0.35259(15) 0.33725(10) 0.59035(9) 0.0303(3) Uani 1.00 1 d . . . C(13) C 0.55467(16) 0.22902(9) 0.63496(9) 0.0288(3) Uani 1.00 1 d . . . C(14) C 0.45688(19) 0.18932(11) 0.62972(10) 0.0391(4) Uani 1.00 1 d . . . C(15) C 0.4574(2) 0.11395(12) 0.61811(13) 0.0554(6) Uani 1.00 1 d . . . C(16) C 0.5524(2) 0.07736(13) 0.61304(14) 0.0648(7) Uani 1.00 1 d . . . C(17) C 0.6505(2) 0.11485(14) 0.62009(15) 0.0639(7) Uani 1.00 1 d . . . C(18) C 0.65167(19) 0.19018(12) 0.63138(12) 0.0431(4) Uani 1.00 1 d . . . C(19) C 0.41330(14) 0.25957(10) 0.80740(9) 0.0273(3) Uani 1.00 1 d . . . C(20) C 0.30887(15) 0.28260(12) 0.79079(10) 0.0365(4) Uani 1.00 1 d . . . C(21) C 0.23101(17) 0.23298(15) 0.76467(12) 0.0495(5) Uani 1.00 1 d . . . C(22) C 0.2560(2) 0.15992(15) 0.75623(13) 0.0529(6) Uani 1.00 1 d . . . C(23) C 0.3582(2) 0.13615(13) 0.77305(12) 0.0475(5) Uani 1.00 1 d . . . C(24) C 0.43701(17) 0.18562(11) 0.79735(10) 0.0356(4) Uani 1.00 1 d . . . C(25) C 0.44417(13) 0.40025(9) 0.87285(8) 0.0247(3) Uani 1.00 1 d . . . C(26) C 0.43891(13) 0.46381(9) 0.83440(8) 0.0234(3) Uani 1.00 1 d . . . C(27) C 0.38209(14) 0.52375(10) 0.86179(10) 0.0302(3) Uani 1.00 1 d . . . C(28) C 0.33279(16) 0.52012(12) 0.92502(10) 0.0384(4) Uani 1.00 1 d . . . C(29) C 0.33706(18) 0.45689(13) 0.96148(10) 0.0425(4) Uani 1.00 1 d . . . C(30) C 0.39288(16) 0.39679(12) 0.93583(10) 0.0353(4) Uani 1.00 1 d . . . C(31) C 0.57395(14) 0.28081(9) 0.91141(8) 0.0246(3) Uani 1.00 1 d . . . C(32) C 0.67054(15) 0.30766(11) 0.93991(10) 0.0336(3) Uani 1.00 1 d . . . C(33) C 0.71165(18) 0.27883(14) 0.99948(11) 0.0460(5) Uani 1.00 1 d . . . C(34) C 0.6576(2) 0.22223(14) 1.03063(11) 0.0474(5) Uani 1.00 1 d . . . C(35) C 0.56206(19) 0.19423(12) 1.00269(10) 0.0406(4) Uani 1.00 1 d . . . C(36) C 0.52014(16) 0.22373(11) 0.94392(9) 0.0332(3) Uani 1.00 1 d . . . C(37) C 0.88927(13) 0.40469(9) 0.81324(8) 0.0235(3) Uani 1.00 1 d . . . C(38) C 0.84584(14) 0.45242(9) 0.86169(9) 0.0277(3) Uani 1.00 1 d . . . C(39) C 0.91353(16) 0.49773(11) 0.90165(10) 0.0351(4) Uani 1.00 1 d . . . C(40) C 1.02551(16) 0.49649(11) 0.89278(10) 0.0369(4) Uani 1.00 1 d . . . C(41) C 1.07033(15) 0.45022(12) 0.84413(10) 0.0360(4) Uani 1.00 1 d . . . C(42) C 1.00249(14) 0.40481(11) 0.80407(10) 0.0315(3) Uani 1.00 1 d . . . C(43) C 0.87459(13) 0.32875(9) 0.68624(8) 0.0232(3) Uani 1.00 1 d . . . C(44) C 0.87714(14) 0.38702(10) 0.64174(9) 0.0283(3) Uani 1.00 1 d . . . C(45) C 0.92545(15) 0.37995(11) 0.57857(9) 0.0329(3) Uani 1.00 1 d . . . C(46) C 0.97106(15) 0.31409(12) 0.55769(10) 0.0353(4) Uani 1.00 1 d . . . C(47) C 0.96882(18) 0.25597(12) 0.60114(11) 0.0416(4) Uani 1.00 1 d . . . C(48) C 0.92254(16) 0.26316(11) 0.66578(10) 0.0339(4) Uani 1.00 1 d . . . C(49) C 0.82433(13) 0.25401(9) 0.80788(8) 0.0235(3) Uani 1.00 1 d . . . C(50) C 0.75096(15) 0.19687(10) 0.79449(9) 0.0292(3) Uani 1.00 1 d . . . C(51) C 0.76657(17) 0.12842(10) 0.82165(11) 0.0370(4) Uani 1.00 1 d . . . C(52) C 0.85550(18) 0.11687(11) 0.86371(10) 0.0387(4) Uani 1.00 1 d . . . C(53) C 0.92740(17) 0.17368(11) 0.87901(10) 0.0367(4) Uani 1.00 1 d . . . C(54) C 0.91303(15) 0.24185(10) 0.85084(9) 0.0308(3) Uani 1.00 1 d . . . C(55) C 0.51728(15) 0.55562(9) 0.71371(9) 0.0278(3) Uani 1.00 1 d . . . C(56) C 0.92438(13) -0.22284(9) 0.91261(8) 0.0234(3) Uani 1.00 1 d . . . C(57) C 0.83198(15) -0.19401(12) 0.94324(10) 0.0340(4) Uani 1.00 1 d . . . C(58) C 0.79163(18) -0.22244(15) 1.00341(11) 0.0463(5) Uani 1.00 1 d . . . C(59) C 0.84145(19) -0.28078(13) 1.03301(10) 0.0452(5) Uani 1.00 1 d . . . C(60) C 0.93347(19) -0.31060(11) 1.00306(10) 0.0399(4) Uani 1.00 1 d . . . C(61) C 0.97470(16) -0.28154(10) 0.94383(9) 0.0314(3) Uani 1.00 1 d . . . C(62) C 1.05938(13) -0.10334(9) 0.87664(8) 0.0228(3) Uani 1.00 1 d . . . C(63) C 1.06780(13) -0.03825(9) 0.84032(8) 0.0225(3) Uani 1.00 1 d . . . C(64) C 1.12739(14) 0.02035(10) 0.86974(10) 0.0289(3) Uani 1.00 1 d . . . C(65) C 1.17738(15) 0.01443(11) 0.93311(10) 0.0355(4) Uani 1.00 1 d . . . C(66) C 1.17002(17) -0.05043(12) 0.96741(10) 0.0396(4) Uani 1.00 1 d . . . C(67) C 1.11116(15) -0.10941(11) 0.93951(9) 0.0323(3) Uani 1.00 1 d . . . C(68) C 1.08373(13) -0.24229(9) 0.80776(8) 0.0233(3) Uani 1.00 1 d . . . C(69) C 1.05653(15) -0.31597(10) 0.79589(9) 0.0299(3) Uani 1.00 1 d . . . C(70) C 1.13399(18) -0.36411(11) 0.76996(10) 0.0382(4) Uani 1.00 1 d . . . C(71) C 1.23711(18) -0.33901(12) 0.75358(11) 0.0430(5) Uani 1.00 1 d . . . C(72) C 1.26484(16) -0.26645(13) 0.76476(12) 0.0426(5) Uani 1.00 1 d . . . C(73) C 1.18839(14) -0.21812(11) 0.79241(10) 0.0318(3) Uani 1.00 1 d . . . C(74) C 0.91643(15) -0.25999(10) 0.62891(8) 0.0265(3) Uani 1.00 1 d . . . C(75) C 0.81284(17) -0.28630(12) 0.60792(10) 0.0388(4) Uani 1.00 1 d . . . C(76) C 0.7944(2) -0.35992(13) 0.59341(12) 0.0481(5) Uani 1.00 1 d . . . C(77) C 0.8799(2) -0.40866(13) 0.59926(12) 0.0549(6) Uani 1.00 1 d . . . C(78) C 0.9814(2) -0.38360(12) 0.62026(12) 0.0501(5) Uani 1.00 1 d . . . C(79) C 1.00080(18) -0.30949(11) 0.63528(10) 0.0350(4) Uani 1.00 1 d . . . C(80) C 1.07378(13) -0.13791(9) 0.64742(8) 0.0223(3) Uani 1.00 1 d . . . C(81) C 1.10749(13) -0.08323(9) 0.69413(8) 0.0227(3) Uani 1.00 1 d . . . C(82) C 1.21808(14) -0.06084(10) 0.69371(9) 0.0288(3) Uani 1.00 1 d . . . C(83) C 1.29130(14) -0.09248(11) 0.64851(10) 0.0340(4) Uani 1.00 1 d . . . C(84) C 1.25488(15) -0.14381(11) 0.60015(10) 0.0350(4) Uani 1.00 1 d . . . C(85) C 1.14634(14) -0.16619(10) 0.59877(9) 0.0296(3) Uani 1.00 1 d . . . C(86) C 0.88126(14) -0.11895(11) 0.57602(9) 0.0289(3) Uani 1.00 1 d . . . C(87) C 0.87044(19) -0.04320(12) 0.57933(11) 0.0428(4) Uani 1.00 1 d . . . C(88) C 0.8468(2) -0.00438(15) 0.52159(13) 0.0583(6) Uani 1.00 1 d . . . C(89) C 0.8312(2) -0.04049(18) 0.46011(12) 0.0662(8) Uani 1.00 1 d . . . C(90) C 0.8384(2) -0.11441(18) 0.45621(11) 0.0669(8) Uani 1.00 1 d . . . C(91) C 0.86441(19) -0.15437(14) 0.51379(10) 0.0464(5) Uani 1.00 1 d . . . C(92) C 0.62321(12) -0.17474(9) 0.68919(8) 0.0222(3) Uani 1.00 1 d . . . C(93) C 0.63167(14) -0.12023(10) 0.64083(9) 0.0262(3) Uani 1.00 1 d . . . C(94) C 0.58434(15) -0.13003(11) 0.57659(9) 0.0315(3) Uani 1.00 1 d . . . C(95) C 0.52898(15) -0.19422(12) 0.56012(9) 0.0338(4) Uani 1.00 1 d . . . C(96) C 0.51824(15) -0.24828(11) 0.60795(10) 0.0356(4) Uani 1.00 1 d . . . C(97) C 0.56470(14) -0.23843(10) 0.67235(9) 0.0284(3) Uani 1.00 1 d . . . C(98) C 0.61049(13) -0.09982(9) 0.81673(8) 0.0212(3) Uani 1.00 1 d . . . C(99) C 0.65441(14) -0.05040(9) 0.86499(9) 0.0256(3) Uani 1.00 1 d . . . C(100) C 0.58705(16) -0.00542(11) 0.90395(10) 0.0334(3) Uani 1.00 1 d . . . C(101) C 0.47523(15) -0.00865(11) 0.89490(10) 0.0337(4) Uani 1.00 1 d . . . C(102) C 0.42996(14) -0.05668(11) 0.84658(10) 0.0340(4) Uani 1.00 1 d . . . C(103) C 0.49722(14) -0.10154(11) 0.80757(9) 0.0303(3) Uani 1.00 1 d . . . C(104) C 0.67786(13) -0.24916(9) 0.80893(8) 0.0228(3) Uani 1.00 1 d . . . C(105) C 0.74784(14) -0.30537(9) 0.78974(9) 0.0280(3) Uani 1.00 1 d . . . C(106) C 0.73524(17) -0.37425(10) 0.81716(11) 0.0357(4) Uani 1.00 1 d . . . C(107) C 0.65333(18) -0.38740(11) 0.86389(10) 0.0389(4) Uani 1.00 1 d . . . C(108) C 0.58434(18) -0.33189(11) 0.88365(10) 0.0371(4) Uani 1.00 1 d . . . C(109) C 0.59593(15) -0.26309(10) 0.85603(9) 0.0303(3) Uani 1.00 1 d . . . C(110) C 0.99193(15) 0.05716(9) 0.72180(9) 0.0297(3) Uani 1.00 1 d . . . H(1) H 0.5873 0.4661 0.5933 0.052 Uiso 1.00 1 c R . . H(2) H 0.6527 0.5154 0.4928 0.061 Uiso 1.00 1 c R . . H(3) H 0.7333 0.4397 0.4103 0.049 Uiso 1.00 1 c R . . H(4) H 0.7489 0.3157 0.4289 0.046 Uiso 1.00 1 c R . . H(5) H 0.6802 0.2658 0.5288 0.038 Uiso 1.00 1 c R . . H(6) H 0.2677 0.4799 0.7171 0.036 Uiso 1.00 1 c R . . H(7) H 0.1403 0.4296 0.6406 0.044 Uiso 1.00 1 c R . . H(8) H 0.1961 0.3449 0.5567 0.044 Uiso 1.00 1 c R . . H(9) H 0.3754 0.3033 0.5561 0.036 Uiso 1.00 1 c R . . H(10) H 0.3894 0.2138 0.6341 0.047 Uiso 1.00 1 c R . . H(11) H 0.3901 0.0878 0.6137 0.066 Uiso 1.00 1 c R . . H(12) H 0.5515 0.0260 0.6047 0.078 Uiso 1.00 1 c R . . H(13) H 0.7171 0.0892 0.6172 0.077 Uiso 1.00 1 c R . . H(14) H 0.7195 0.2155 0.6367 0.052 Uiso 1.00 1 c R . . H(15) H 0.2906 0.3325 0.7973 0.044 Uiso 1.00 1 c R . . H(16) H 0.1606 0.2494 0.7527 0.059 Uiso 1.00 1 c R . . H(17) H 0.2026 0.1262 0.7388 0.064 Uiso 1.00 1 c R . . H(18) H 0.3749 0.0858 0.7681 0.057 Uiso 1.00 1 c R . . H(19) H 0.5081 0.1689 0.8073 0.043 Uiso 1.00 1 c R . . H(20) H 0.3775 0.5673 0.8366 0.036 Uiso 1.00 1 c R . . H(21) H 0.2959 0.5614 0.9433 0.046 Uiso 1.00 1 c R . . H(22) H 0.3016 0.4544 1.0044 0.051 Uiso 1.00 1 c R . . H(23) H 0.3960 0.3534 0.9613 0.042 Uiso 1.00 1 c R . . H(24) H 0.7091 0.3462 0.9185 0.040 Uiso 1.00 1 c R . . H(25) H 0.7774 0.2983 1.0188 0.055 Uiso 1.00 1 c R . . H(26) H 0.6860 0.2026 1.0712 0.057 Uiso 1.00 1 c R . . H(27) H 0.5250 0.1548 1.0237 0.049 Uiso 1.00 1 c R . . H(28) H 0.4536 0.2047 0.9254 0.040 Uiso 1.00 1 c R . . H(29) H 0.7690 0.4542 0.8676 0.033 Uiso 1.00 1 c R . . H(30) H 0.8828 0.5296 0.9351 0.042 Uiso 1.00 1 c R . . H(31) H 1.0715 0.5275 0.9202 0.044 Uiso 1.00 1 c R . . H(32) H 1.1471 0.4493 0.8380 0.043 Uiso 1.00 1 c R . . H(33) H 1.0335 0.3736 0.7702 0.038 Uiso 1.00 1 c R . . H(34) H 0.8452 0.4321 0.6551 0.034 Uiso 1.00 1 c R . . H(35) H 0.9276 0.4204 0.5491 0.039 Uiso 1.00 1 c R . . H(36) H 1.0035 0.3092 0.5139 0.042 Uiso 1.00 1 c R . . H(37) H 0.9991 0.2107 0.5869 0.050 Uiso 1.00 1 c R . . H(38) H 0.9237 0.2234 0.6959 0.041 Uiso 1.00 1 c R . . H(39) H 0.6893 0.2047 0.7664 0.035 Uiso 1.00 1 c R . . H(40) H 0.7164 0.0896 0.8114 0.044 Uiso 1.00 1 c R . . H(41) H 0.8668 0.0700 0.8819 0.046 Uiso 1.00 1 c R . . H(42) H 0.9870 0.1662 0.9089 0.044 Uiso 1.00 1 c R . . H(43) H 0.9638 0.2804 0.8609 0.037 Uiso 1.00 1 c R . . H(44) H 0.5422 0.5891 0.7504 0.033 Uiso 1.00 1 c R . . H(45) H 0.4462 0.5712 0.6970 0.033 Uiso 1.00 1 c R . . H(46) H 0.5702 0.5562 0.6764 0.033 Uiso 1.00 1 c R . . H(47) H 0.7960 -0.1545 0.9229 0.041 Uiso 1.00 1 c R . . H(48) H 0.7292 -0.2015 1.0243 0.056 Uiso 1.00 1 c R . . H(49) H 0.8129 -0.3005 1.0737 0.054 Uiso 1.00 1 c R . . H(50) H 0.9681 -0.3509 1.0232 0.048 Uiso 1.00 1 c R . . H(51) H 1.0384 -0.3018 0.9239 0.038 Uiso 1.00 1 c R . . H(52) H 1.1338 0.0649 0.8461 0.035 Uiso 1.00 1 c R . . H(53) H 1.2165 0.0550 0.9527 0.043 Uiso 1.00 1 c R . . H(54) H 1.2053 -0.0548 1.0102 0.048 Uiso 1.00 1 c R . . H(55) H 1.1062 -0.1539 0.9633 0.039 Uiso 1.00 1 c R . . H(56) H 0.9849 -0.3333 0.8055 0.036 Uiso 1.00 1 c R . . H(57) H 1.1157 -0.4144 0.7635 0.046 Uiso 1.00 1 c R . . H(58) H 1.2890 -0.3717 0.7346 0.052 Uiso 1.00 1 c R . . H(59) H 1.3360 -0.2492 0.7537 0.051 Uiso 1.00 1 c R . . H(60) H 1.2084 -0.1684 0.8007 0.038 Uiso 1.00 1 c R . . H(61) H 0.7547 -0.2530 0.6036 0.047 Uiso 1.00 1 c R . . H(62) H 0.7240 -0.3770 0.5796 0.058 Uiso 1.00 1 c R . . H(63) H 0.8682 -0.4591 0.5888 0.066 Uiso 1.00 1 c R . . H(64) H 1.0391 -0.4172 0.6246 0.060 Uiso 1.00 1 c R . . H(65) H 1.0711 -0.2930 0.6498 0.042 Uiso 1.00 1 c R . . H(66) H 1.2428 -0.0236 0.7248 0.035 Uiso 1.00 1 c R . . H(67) H 1.3664 -0.0790 0.6506 0.041 Uiso 1.00 1 c R . . H(68) H 1.3046 -0.1637 0.5678 0.042 Uiso 1.00 1 c R . . H(69) H 1.1212 -0.2006 0.5650 0.036 Uiso 1.00 1 c R . . H(70) H 0.8794 -0.0179 0.6218 0.051 Uiso 1.00 1 c R . . H(71) H 0.8414 0.0473 0.5245 0.070 Uiso 1.00 1 c R . . H(72) H 0.8154 -0.0138 0.4204 0.079 Uiso 1.00 1 c R . . H(73) H 0.8257 -0.1393 0.4139 0.080 Uiso 1.00 1 c R . . H(74) H 0.8705 -0.2060 0.5101 0.056 Uiso 1.00 1 c R . . H(75) H 0.6701 -0.0760 0.6519 0.031 Uiso 1.00 1 c R . . H(76) H 0.5902 -0.0925 0.5442 0.038 Uiso 1.00 1 c R . . H(77) H 0.4982 -0.2014 0.5160 0.041 Uiso 1.00 1 c R . . H(78) H 0.4791 -0.2922 0.5968 0.043 Uiso 1.00 1 c R . . H(79) H 0.5564 -0.2755 0.7051 0.034 Uiso 1.00 1 c R . . H(80) H 0.7312 -0.0474 0.8713 0.031 Uiso 1.00 1 c R . . H(81) H 0.6181 0.0277 0.9369 0.040 Uiso 1.00 1 c R . . H(82) H 0.4295 0.0220 0.9217 0.040 Uiso 1.00 1 c R . . H(83) H 0.3532 -0.0589 0.8401 0.041 Uiso 1.00 1 c R . . H(84) H 0.4658 -0.1339 0.7742 0.036 Uiso 1.00 1 c R . . H(85) H 0.8044 -0.2965 0.7578 0.034 Uiso 1.00 1 c R . . H(86) H 0.7829 -0.4124 0.8038 0.043 Uiso 1.00 1 c R . . H(87) H 0.6445 -0.4346 0.8824 0.047 Uiso 1.00 1 c R . . H(88) H 0.5288 -0.3408 0.9162 0.044 Uiso 1.00 1 c R . . H(89) H 0.5476 -0.2253 0.8694 0.036 Uiso 1.00 1 c R . . H(90) H 1.0114 0.0579 0.6734 0.036 Uiso 1.00 1 c R . . H(91) H 1.0423 0.0892 0.7479 0.036 Uiso 1.00 1 c R . . H(92) H 0.9172 0.0744 0.7278 0.036 Uiso 1.00 1 c R . . H(93) H 0.6317(17) 0.4450(11) 0.7616(10) 0.033(5) Uiso 1.00 1 c . . . H(94) H 0.870(2) -0.0527(15) 0.7735(14) 0.061(7) Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ni(1) 0.01743(11) 0.01940(11) 0.01778(11) 0.00173(7) -0.00016(7) 0.00128(7) Ni(2) 0.01681(10) 0.01887(11) 0.01632(10) 0.00024(7) 0.00069(7) 0.00179(7) P(1) 0.0228(2) 0.0208(2) 0.01873(19) 0.00135(15) -0.00105(15) 0.00060(15) P(2) 0.01940(19) 0.0224(2) 0.01994(19) 0.00125(15) 0.00072(15) 0.00322(15) P(3) 0.01828(19) 0.02029(19) 0.02010(19) 0.00230(14) 0.00040(14) 0.00093(14) P(4) 0.01909(19) 0.02025(19) 0.01802(19) -0.00032(14) -0.00068(14) 0.00305(14) P(5) 0.02025(19) 0.0239(2) 0.01629(18) 0.00241(15) 0.00119(14) 0.00223(15) P(6) 0.01754(18) 0.01897(19) 0.01838(18) -0.00044(14) 0.00006(14) 0.00067(14) Si(1) 0.0196(2) 0.0197(2) 0.0212(2) 0.00198(15) -0.00061(16) 0.00149(16) Si(2) 0.0204(2) 0.0194(2) 0.0211(2) -0.00091(16) 0.00126(16) 0.00294(16) C(1) 0.0248(7) 0.0292(8) 0.0216(7) -0.0013(6) -0.0016(6) 0.0010(6) C(2) 0.0598(13) 0.0313(10) 0.0398(11) 0.0055(9) 0.0177(9) 0.0051(8) C(3) 0.0653(15) 0.0399(12) 0.0489(13) 0.0035(10) 0.0128(11) 0.0177(10) C(4) 0.0430(11) 0.0528(12) 0.0278(9) -0.0056(9) 0.0034(8) 0.0095(8) C(5) 0.0379(10) 0.0464(11) 0.0291(9) -0.0038(8) 0.0074(7) -0.0057(8) C(6) 0.0345(9) 0.0318(9) 0.0274(8) -0.0033(7) 0.0012(7) -0.0037(7) C(7) 0.0212(7) 0.0249(7) 0.0222(7) -0.0008(5) -0.0027(5) 0.0047(6) C(8) 0.0223(7) 0.0233(7) 0.0239(7) -0.0004(5) -0.0025(6) 0.0058(6) C(9) 0.0273(8) 0.0320(9) 0.0320(9) 0.0034(6) -0.0012(6) 0.0046(7) C(10) 0.0221(8) 0.0428(10) 0.0446(11) 0.0022(7) -0.0062(7) 0.0093(8) C(11) 0.0280(9) 0.0453(11) 0.0364(10) -0.0049(7) -0.0113(7) 0.0040(8) C(12) 0.0320(9) 0.0338(9) 0.0250(8) -0.0039(7) -0.0048(6) 0.0001(6) C(13) 0.0433(10) 0.0230(8) 0.0201(7) 0.0037(7) -0.0045(6) -0.0006(6) C(14) 0.0552(12) 0.0267(9) 0.0353(10) -0.0070(8) -0.0030(8) 0.0039(7) C(15) 0.0873(18) 0.0279(10) 0.0505(13) -0.0161(11) -0.0122(12) 0.0042(9) C(16) 0.109(2) 0.0242(10) 0.0607(16) 0.0052(12) -0.0181(15) -0.0057(10) C(17) 0.0848(19) 0.0352(12) 0.0721(18) 0.0275(12) -0.0082(14) -0.0072(11) C(18) 0.0504(12) 0.0326(10) 0.0462(11) 0.0122(8) -0.0089(9) -0.0045(8) C(19) 0.0252(8) 0.0337(9) 0.0230(7) -0.0061(6) 0.0014(6) 0.0073(6) C(20) 0.0258(8) 0.0483(11) 0.0358(10) -0.0043(7) 0.0006(7) 0.0111(8) C(21) 0.0276(9) 0.0752(17) 0.0457(12) -0.0143(10) -0.0063(8) 0.0162(11) C(22) 0.0489(13) 0.0602(15) 0.0490(13) -0.0327(11) -0.0051(10) 0.0084(11) C(23) 0.0571(13) 0.0387(11) 0.0460(12) -0.0220(10) -0.0027(10) 0.0034(9) C(24) 0.0381(10) 0.0311(9) 0.0377(10) -0.0089(7) -0.0016(8) 0.0060(7) C(25) 0.0219(7) 0.0292(8) 0.0230(7) 0.0047(6) 0.0019(6) -0.0009(6) C(26) 0.0198(7) 0.0263(8) 0.0239(7) 0.0016(5) -0.0015(5) -0.0017(6) C(27) 0.0270(8) 0.0300(9) 0.0336(9) 0.0049(6) -0.0014(7) -0.0033(7) C(28) 0.0368(10) 0.0441(11) 0.0343(10) 0.0146(8) 0.0027(7) -0.0105(8) C(29) 0.0428(11) 0.0583(13) 0.0268(9) 0.0160(9) 0.0088(8) -0.0016(8) C(30) 0.0338(9) 0.0444(11) 0.0281(9) 0.0095(8) 0.0076(7) 0.0069(7) C(31) 0.0257(7) 0.0276(8) 0.0209(7) 0.0077(6) 0.0017(6) 0.0031(6) C(32) 0.0298(9) 0.0415(10) 0.0296(9) 0.0019(7) -0.0003(7) 0.0052(7) C(33) 0.0361(10) 0.0680(15) 0.0341(10) 0.0086(10) -0.0103(8) 0.0040(10) C(34) 0.0566(13) 0.0595(14) 0.0276(9) 0.0263(11) -0.0017(9) 0.0123(9) C(35) 0.0532(12) 0.0417(11) 0.0279(9) 0.0122(9) 0.0084(8) 0.0124(8) C(36) 0.0351(9) 0.0375(10) 0.0274(8) 0.0028(7) 0.0052(7) 0.0084(7) C(37) 0.0227(7) 0.0239(7) 0.0239(7) -0.0013(6) -0.0015(6) 0.0010(6) C(38) 0.0264(8) 0.0247(8) 0.0320(8) 0.0011(6) 0.0002(6) -0.0006(6) C(39) 0.0398(10) 0.0301(9) 0.0350(9) -0.0010(7) -0.0033(7) -0.0073(7) C(40) 0.0380(10) 0.0349(10) 0.0374(10) -0.0108(7) -0.0091(8) -0.0001(7) C(41) 0.0235(8) 0.0446(11) 0.0398(10) -0.0061(7) -0.0045(7) 0.0021(8) C(42) 0.0249(8) 0.0382(10) 0.0312(9) 0.0003(7) 0.0004(6) -0.0013(7) C(43) 0.0191(7) 0.0278(8) 0.0227(7) 0.0010(5) 0.0011(5) 0.0002(6) C(44) 0.0282(8) 0.0310(9) 0.0258(8) 0.0032(6) 0.0007(6) 0.0022(6) C(45) 0.0295(8) 0.0438(10) 0.0255(8) -0.0017(7) 0.0012(6) 0.0070(7) C(46) 0.0265(8) 0.0539(12) 0.0252(8) -0.0005(8) 0.0056(6) -0.0020(8) C(47) 0.0423(11) 0.0436(11) 0.0390(10) 0.0099(8) 0.0149(8) -0.0066(8) C(48) 0.0358(9) 0.0333(9) 0.0329(9) 0.0075(7) 0.0098(7) 0.0016(7) C(49) 0.0251(7) 0.0232(7) 0.0223(7) 0.0061(6) 0.0041(6) 0.0024(6) C(50) 0.0296(8) 0.0267(8) 0.0315(8) 0.0016(6) 0.0039(6) 0.0049(6) C(51) 0.0430(10) 0.0255(9) 0.0427(10) 0.0000(7) 0.0074(8) 0.0052(7) C(52) 0.0547(12) 0.0295(9) 0.0328(9) 0.0125(8) 0.0108(8) 0.0107(7) C(53) 0.0454(11) 0.0370(10) 0.0281(9) 0.0153(8) -0.0038(7) 0.0031(7) C(54) 0.0343(9) 0.0306(9) 0.0277(8) 0.0085(7) -0.0045(7) 0.0009(6) C(55) 0.0320(8) 0.0205(7) 0.0311(8) 0.0027(6) -0.0006(6) 0.0043(6) C(56) 0.0242(7) 0.0276(8) 0.0181(7) -0.0054(6) -0.0015(5) 0.0019(6) C(57) 0.0292(8) 0.0443(11) 0.0288(9) 0.0023(7) 0.0015(7) 0.0051(7) C(58) 0.0333(10) 0.0733(16) 0.0321(10) -0.0053(10) 0.0098(8) 0.0039(10) C(59) 0.0511(12) 0.0594(14) 0.0249(9) -0.0225(10) 0.0025(8) 0.0115(9) C(60) 0.0581(12) 0.0354(10) 0.0264(9) -0.0092(9) -0.0064(8) 0.0098(7) C(61) 0.0383(9) 0.0313(9) 0.0248(8) 0.0008(7) -0.0030(7) 0.0061(6) C(62) 0.0206(7) 0.0268(8) 0.0209(7) -0.0023(5) -0.0009(5) -0.0005(6) C(63) 0.0189(7) 0.0257(8) 0.0229(7) -0.0009(5) 0.0015(5) -0.0017(6) C(64) 0.0264(8) 0.0264(8) 0.0335(9) -0.0036(6) 0.0019(6) -0.0036(6) C(65) 0.0315(9) 0.0406(10) 0.0335(9) -0.0112(7) -0.0013(7) -0.0108(8) C(66) 0.0382(10) 0.0548(12) 0.0252(9) -0.0132(9) -0.0077(7) -0.0020(8) C(67) 0.0320(9) 0.0392(10) 0.0256(8) -0.0070(7) -0.0055(7) 0.0052(7) C(68) 0.0230(7) 0.0267(8) 0.0206(7) 0.0054(6) -0.0016(5) 0.0050(6) C(69) 0.0332(9) 0.0265(8) 0.0304(8) 0.0061(6) 0.0002(7) 0.0031(6) C(70) 0.0485(11) 0.0293(9) 0.0373(10) 0.0154(8) -0.0012(8) 0.0029(7) C(71) 0.0436(11) 0.0454(11) 0.0410(10) 0.0247(9) 0.0054(8) 0.0071(9) C(72) 0.0253(9) 0.0544(13) 0.0491(12) 0.0126(8) 0.0092(8) 0.0118(10) C(73) 0.0263(8) 0.0348(9) 0.0346(9) 0.0041(7) 0.0021(7) 0.0085(7) C(74) 0.0352(9) 0.0273(8) 0.0170(7) 0.0001(6) 0.0060(6) -0.0014(6) C(75) 0.0392(10) 0.0419(11) 0.0343(10) -0.0046(8) 0.0063(8) -0.0142(8) C(76) 0.0579(13) 0.0417(12) 0.0434(12) -0.0163(10) 0.0066(10) -0.0142(9) C(77) 0.095(2) 0.0310(11) 0.0383(11) -0.0126(11) 0.0087(12) -0.0040(8) C(78) 0.0817(17) 0.0303(10) 0.0390(11) 0.0128(10) 0.0001(11) 0.0066(8) C(79) 0.0476(11) 0.0308(9) 0.0270(8) 0.0058(7) -0.0004(7) 0.0058(7) C(80) 0.0194(7) 0.0256(7) 0.0224(7) 0.0037(5) 0.0032(5) 0.0065(6) C(81) 0.0209(7) 0.0251(7) 0.0227(7) 0.0019(5) 0.0023(5) 0.0081(6) C(82) 0.0243(8) 0.0306(8) 0.0318(8) -0.0014(6) 0.0006(6) 0.0074(7) C(83) 0.0197(7) 0.0396(10) 0.0431(10) 0.0028(7) 0.0048(7) 0.0106(8) C(84) 0.0269(8) 0.0403(10) 0.0382(10) 0.0086(7) 0.0130(7) 0.0052(8) C(85) 0.0289(8) 0.0326(9) 0.0275(8) 0.0058(6) 0.0047(6) 0.0019(7) C(86) 0.0228(7) 0.0429(10) 0.0215(7) 0.0070(6) 0.0041(6) 0.0090(7) C(87) 0.0497(12) 0.0411(11) 0.0382(10) 0.0026(9) -0.0067(9) 0.0155(9) C(88) 0.0655(15) 0.0576(15) 0.0539(14) 0.0168(12) 0.0062(12) 0.0319(12) C(89) 0.0698(16) 0.097(2) 0.0348(12) 0.0462(15) 0.0131(11) 0.0323(13) C(90) 0.0843(19) 0.098(2) 0.0198(9) 0.0537(17) 0.0011(10) 0.0051(11) C(91) 0.0543(12) 0.0636(14) 0.0221(8) 0.0321(11) -0.0002(8) -0.0002(8) C(92) 0.0184(7) 0.0267(8) 0.0215(7) 0.0020(5) -0.0003(5) -0.0029(6) C(93) 0.0267(8) 0.0267(8) 0.0254(8) 0.0035(6) -0.0027(6) 0.0001(6) C(94) 0.0308(8) 0.0412(10) 0.0228(8) 0.0097(7) -0.0002(6) 0.0031(7) C(95) 0.0289(8) 0.0497(11) 0.0227(8) 0.0075(7) -0.0056(6) -0.0064(7) C(96) 0.0305(9) 0.0396(10) 0.0361(10) -0.0019(7) -0.0096(7) -0.0097(8) C(97) 0.0262(8) 0.0296(8) 0.0294(8) -0.0026(6) -0.0042(6) -0.0001(6) C(98) 0.0210(7) 0.0211(7) 0.0215(7) 0.0012(5) 0.0022(5) 0.0016(5) C(99) 0.0228(7) 0.0249(8) 0.0290(8) -0.0004(6) 0.0015(6) -0.0014(6) C(100) 0.0357(9) 0.0308(9) 0.0334(9) 0.0009(7) 0.0007(7) -0.0067(7) C(101) 0.0324(9) 0.0349(9) 0.0340(9) 0.0095(7) 0.0073(7) -0.0032(7) C(102) 0.0214(8) 0.0444(10) 0.0362(9) 0.0070(7) 0.0021(7) -0.0020(8) C(103) 0.0228(8) 0.0381(9) 0.0297(8) 0.0010(6) -0.0004(6) -0.0055(7) C(104) 0.0246(7) 0.0219(7) 0.0218(7) -0.0038(5) -0.0042(5) 0.0019(5) C(105) 0.0286(8) 0.0253(8) 0.0302(8) -0.0014(6) -0.0043(6) 0.0040(6) C(106) 0.0413(10) 0.0239(8) 0.0422(10) 0.0021(7) -0.0100(8) 0.0049(7) C(107) 0.0530(12) 0.0270(9) 0.0366(10) -0.0107(8) -0.0118(8) 0.0107(7) C(108) 0.0473(11) 0.0363(10) 0.0274(9) -0.0145(8) 0.0023(7) 0.0065(7) C(109) 0.0337(9) 0.0303(9) 0.0266(8) -0.0076(7) 0.0012(6) 0.0010(6) C(110) 0.0337(9) 0.0225(8) 0.0331(9) -0.0017(6) 0.0007(7) 0.0059(6) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR2002 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ni(1) P(1) 2.2003(4) yes . . Ni(1) P(2) 2.2007(4) yes . . Ni(1) P(3) 2.1932(4) yes . . Ni(1) Si(1) 2.2782(4) yes . . Ni(2) P(4) 2.2164(4) yes . . Ni(2) P(5) 2.1872(4) yes . . Ni(2) P(6) 2.1971(4) yes . . Ni(2) Si(2) 2.2639(4) yes . . P(1) C(1) 1.8526(16) yes . . P(1) C(7) 1.8407(16) yes . . P(1) C(13) 1.8351(16) yes . . P(2) C(19) 1.8382(17) yes . . P(2) C(25) 1.8465(16) yes . . P(2) C(31) 1.8470(16) yes . . P(3) C(37) 1.8460(16) yes . . P(3) C(43) 1.8357(16) yes . . P(3) C(49) 1.8334(16) yes . . P(4) C(56) 1.8458(16) yes . . P(4) C(62) 1.8464(16) yes . . P(4) C(68) 1.8479(16) yes . . P(5) C(74) 1.8237(18) yes . . P(5) C(80) 1.8404(16) yes . . P(5) C(86) 1.8479(18) yes . . P(6) C(92) 1.8366(15) yes . . P(6) C(98) 1.8415(16) yes . . P(6) C(104) 1.8326(16) yes . . Si(1) C(8) 1.9102(16) yes . . Si(1) C(26) 1.8901(16) yes . . Si(1) C(55) 1.8949(17) yes . . Si(2) C(63) 1.8875(16) yes . . Si(2) C(81) 1.9157(16) yes . . Si(2) C(110) 1.8995(17) yes . . C(1) C(2) 1.389(2) yes . . C(1) C(6) 1.390(2) yes . . C(2) C(3) 1.386(3) yes . . C(3) C(4) 1.384(3) yes . . C(4) C(5) 1.370(3) yes . . C(5) C(6) 1.394(2) yes . . C(7) C(8) 1.400(2) yes . . C(7) C(12) 1.401(2) yes . . C(8) C(9) 1.400(2) yes . . C(9) C(10) 1.385(2) yes . . C(10) C(11) 1.392(2) yes . . C(11) C(12) 1.388(2) yes . . C(13) C(14) 1.394(2) yes . . C(13) C(18) 1.396(2) yes . . C(14) C(15) 1.393(2) yes . . C(15) C(16) 1.355(4) yes . . C(16) C(17) 1.380(4) yes . . C(17) C(18) 1.391(3) yes . . C(19) C(20) 1.395(2) yes . . C(19) C(24) 1.399(2) yes . . C(20) C(21) 1.395(3) yes . . C(21) C(22) 1.383(3) yes . . C(22) C(23) 1.375(3) yes . . C(23) C(24) 1.390(3) yes . . C(25) C(26) 1.405(2) yes . . C(25) C(30) 1.390(2) yes . . C(26) C(27) 1.405(2) yes . . C(27) C(28) 1.384(2) yes . . C(28) C(29) 1.377(3) yes . . C(29) C(30) 1.389(3) yes . . C(31) C(32) 1.386(2) yes . . C(31) C(36) 1.395(2) yes . . C(32) C(33) 1.391(2) yes . . C(33) C(34) 1.378(3) yes . . C(34) C(35) 1.378(3) yes . . C(35) C(36) 1.387(2) yes . . C(37) C(38) 1.388(2) yes . . C(37) C(42) 1.400(2) yes . . C(38) C(39) 1.391(2) yes . . C(39) C(40) 1.385(2) yes . . C(40) C(41) 1.382(2) yes . . C(41) C(42) 1.395(2) yes . . C(43) C(44) 1.395(2) yes . . C(43) C(48) 1.396(2) yes . . C(44) C(45) 1.379(2) yes . . C(45) C(46) 1.390(2) yes . . C(46) C(47) 1.380(3) yes . . C(47) C(48) 1.395(2) yes . . C(49) C(50) 1.389(2) yes . . C(49) C(54) 1.399(2) yes . . C(50) C(51) 1.390(2) yes . . C(51) C(52) 1.388(2) yes . . C(52) C(53) 1.380(2) yes . . C(53) C(54) 1.391(2) yes . . C(56) C(57) 1.389(2) yes . . C(56) C(61) 1.401(2) yes . . C(57) C(58) 1.391(3) yes . . C(58) C(59) 1.379(3) yes . . C(59) C(60) 1.387(3) yes . . C(60) C(61) 1.384(2) yes . . C(62) C(63) 1.406(2) yes . . C(62) C(67) 1.394(2) yes . . C(63) C(64) 1.401(2) yes . . C(64) C(65) 1.393(2) yes . . C(65) C(66) 1.381(2) yes . . C(66) C(67) 1.390(2) yes . . C(68) C(69) 1.398(2) yes . . C(68) C(73) 1.387(2) yes . . C(69) C(70) 1.394(2) yes . . C(70) C(71) 1.379(3) yes . . C(71) C(72) 1.378(3) yes . . C(72) C(73) 1.400(2) yes . . C(74) C(75) 1.408(2) yes . . C(74) C(79) 1.393(2) yes . . C(75) C(76) 1.386(3) yes . . C(76) C(77) 1.394(3) yes . . C(77) C(78) 1.379(4) yes . . C(78) C(79) 1.398(2) yes . . C(80) C(81) 1.398(2) yes . . C(80) C(85) 1.402(2) yes . . C(81) C(82) 1.410(2) yes . . C(82) C(83) 1.387(2) yes . . C(83) C(84) 1.387(2) yes . . C(84) C(85) 1.386(2) yes . . C(86) C(87) 1.395(2) yes . . C(86) C(91) 1.383(2) yes . . C(87) C(88) 1.385(3) yes . . C(88) C(89) 1.373(3) yes . . C(89) C(90) 1.358(4) yes . . C(90) C(91) 1.400(3) yes . . C(92) C(93) 1.397(2) yes . . C(92) C(97) 1.392(2) yes . . C(93) C(94) 1.393(2) yes . . C(94) C(95) 1.379(2) yes . . C(95) C(96) 1.386(2) yes . . C(96) C(97) 1.392(2) yes . . C(98) C(99) 1.395(2) yes . . C(98) C(103) 1.400(2) yes . . C(99) C(100) 1.392(2) yes . . C(100) C(101) 1.382(2) yes . . C(101) C(102) 1.387(2) yes . . C(102) C(103) 1.391(2) yes . . C(104) C(105) 1.395(2) yes . . C(104) C(109) 1.391(2) yes . . C(105) C(106) 1.390(2) yes . . C(106) C(107) 1.384(2) yes . . C(107) C(108) 1.381(2) yes . . C(108) C(109) 1.389(2) yes . . Ni(1) H(93) 1.44(2) no . . Ni(2) H(94) 1.46(2) no . . Si(1) H(93) 1.62(2) no . . Si(2) H(94) 1.68(2) no . . C(2) H(1) 0.950 no . . C(3) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(5) H(4) 0.950 no . . C(6) H(5) 0.950 no . . C(9) H(6) 0.950 no . . C(10) H(7) 0.950 no . . C(11) H(8) 0.950 no . . C(12) H(9) 0.950 no . . C(14) H(10) 0.950 no . . C(15) H(11) 0.950 no . . C(16) H(12) 0.950 no . . C(17) H(13) 0.950 no . . C(18) H(14) 0.950 no . . C(20) H(15) 0.950 no . . C(21) H(16) 0.950 no . . C(22) H(17) 0.950 no . . C(23) H(18) 0.950 no . . C(24) H(19) 0.950 no . . C(27) H(20) 0.950 no . . C(28) H(21) 0.950 no . . C(29) H(22) 0.950 no . . C(30) H(23) 0.950 no . . C(32) H(24) 0.950 no . . C(33) H(25) 0.950 no . . C(34) H(26) 0.950 no . . C(35) H(27) 0.950 no . . C(36) H(28) 0.950 no . . C(38) H(29) 0.950 no . . C(39) H(30) 0.950 no . . C(40) H(31) 0.950 no . . C(41) H(32) 0.950 no . . C(42) H(33) 0.950 no . . C(44) H(34) 0.950 no . . C(45) H(35) 0.950 no . . C(46) H(36) 0.950 no . . C(47) H(37) 0.950 no . . C(48) H(38) 0.950 no . . C(50) H(39) 0.950 no . . C(51) H(40) 0.950 no . . C(52) H(41) 0.950 no . . C(53) H(42) 0.950 no . . C(54) H(43) 0.950 no . . C(55) H(44) 0.980 no . . C(55) H(45) 0.980 no . . C(55) H(46) 0.980 no . . C(57) H(47) 0.950 no . . C(58) H(48) 0.950 no . . C(59) H(49) 0.950 no . . C(60) H(50) 0.950 no . . C(61) H(51) 0.950 no . . C(64) H(52) 0.950 no . . C(65) H(53) 0.950 no . . C(66) H(54) 0.950 no . . C(67) H(55) 0.950 no . . C(69) H(56) 0.950 no . . C(70) H(57) 0.950 no . . C(71) H(58) 0.950 no . . C(72) H(59) 0.950 no . . C(73) H(60) 0.950 no . . C(75) H(61) 0.950 no . . C(76) H(62) 0.950 no . . C(77) H(63) 0.950 no . . C(78) H(64) 0.950 no . . C(79) H(65) 0.950 no . . C(82) H(66) 0.950 no . . C(83) H(67) 0.950 no . . C(84) H(68) 0.950 no . . C(85) H(69) 0.950 no . . C(87) H(70) 0.950 no . . C(88) H(71) 0.950 no . . C(89) H(72) 0.950 no . . C(90) H(73) 0.950 no . . C(91) H(74) 0.950 no . . C(93) H(75) 0.950 no . . C(94) H(76) 0.950 no . . C(95) H(77) 0.950 no . . C(96) H(78) 0.950 no . . C(97) H(79) 0.950 no . . C(99) H(80) 0.950 no . . C(100) H(81) 0.950 no . . C(101) H(82) 0.950 no . . C(102) H(83) 0.950 no . . C(103) H(84) 0.950 no . . C(105) H(85) 0.950 no . . C(106) H(86) 0.950 no . . C(107) H(87) 0.950 no . . C(108) H(88) 0.950 no . . C(109) H(89) 0.950 no . . C(110) H(90) 0.980 no . . C(110) H(91) 0.980 no . . C(110) H(92) 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 P(1) Ni(1) P(2) 110.634(15) yes . . . P(1) Ni(1) P(3) 111.011(16) yes . . . P(1) Ni(1) Si(1) 88.271(15) yes . . . P(2) Ni(1) P(3) 112.320(16) yes . . . P(2) Ni(1) Si(1) 85.902(15) yes . . . P(3) Ni(1) Si(1) 144.674(16) yes . . . P(4) Ni(2) P(5) 111.468(15) yes . . . P(4) Ni(2) P(6) 111.632(15) yes . . . P(4) Ni(2) Si(2) 85.730(14) yes . . . P(5) Ni(2) P(6) 109.576(15) yes . . . P(5) Ni(2) Si(2) 87.446(15) yes . . . P(6) Ni(2) Si(2) 147.388(16) yes . . . Ni(1) P(1) C(1) 122.00(5) yes . . . Ni(1) P(1) C(7) 107.91(5) yes . . . Ni(1) P(1) C(13) 118.59(5) yes . . . C(1) P(1) C(7) 98.63(7) yes . . . C(1) P(1) C(13) 101.76(8) yes . . . C(7) P(1) C(13) 105.16(8) yes . . . Ni(1) P(2) C(19) 115.96(5) yes . . . Ni(1) P(2) C(25) 109.11(5) yes . . . Ni(1) P(2) C(31) 124.60(5) yes . . . C(19) P(2) C(25) 102.29(7) yes . . . C(19) P(2) C(31) 101.28(7) yes . . . C(25) P(2) C(31) 100.56(7) yes . . . Ni(1) P(3) C(37) 119.75(5) yes . . . Ni(1) P(3) C(43) 114.57(5) yes . . . Ni(1) P(3) C(49) 115.79(5) yes . . . C(37) P(3) C(43) 100.40(7) yes . . . C(37) P(3) C(49) 101.95(7) yes . . . C(43) P(3) C(49) 101.66(7) yes . . . Ni(2) P(4) C(56) 124.54(5) yes . . . Ni(2) P(4) C(62) 108.32(5) yes . . . Ni(2) P(4) C(68) 117.20(5) yes . . . C(56) P(4) C(62) 99.91(7) yes . . . C(56) P(4) C(68) 101.49(7) yes . . . C(62) P(4) C(68) 102.03(7) yes . . . Ni(2) P(5) C(74) 118.07(5) yes . . . Ni(2) P(5) C(80) 107.32(5) yes . . . Ni(2) P(5) C(86) 122.76(6) yes . . . C(74) P(5) C(80) 106.94(7) yes . . . C(74) P(5) C(86) 101.60(8) yes . . . C(80) P(5) C(86) 97.51(7) yes . . . Ni(2) P(6) C(92) 115.63(5) yes . . . Ni(2) P(6) C(98) 119.67(5) yes . . . Ni(2) P(6) C(104) 114.60(5) yes . . . C(92) P(6) C(98) 100.64(7) yes . . . C(92) P(6) C(104) 100.93(7) yes . . . C(98) P(6) C(104) 102.69(7) yes . . . Ni(1) Si(1) C(8) 100.77(5) yes . . . Ni(1) Si(1) C(26) 104.92(5) yes . . . Ni(1) Si(1) C(55) 131.70(5) yes . . . C(8) Si(1) C(26) 105.55(6) yes . . . C(8) Si(1) C(55) 101.89(7) yes . . . C(26) Si(1) C(55) 109.15(7) yes . . . Ni(2) Si(2) C(63) 105.36(5) yes . . . Ni(2) Si(2) C(81) 100.64(5) yes . . . Ni(2) Si(2) C(110) 130.41(5) yes . . . C(63) Si(2) C(81) 104.57(7) yes . . . C(63) Si(2) C(110) 109.54(7) yes . . . C(81) Si(2) C(110) 103.35(7) yes . . . P(1) C(1) C(2) 116.88(13) yes . . . P(1) C(1) C(6) 125.36(14) yes . . . C(2) C(1) C(6) 117.75(16) yes . . . C(1) C(2) C(3) 121.39(19) yes . . . C(2) C(3) C(4) 119.8(2) yes . . . C(3) C(4) C(5) 119.96(19) yes . . . C(4) C(5) C(6) 120.04(18) yes . . . C(1) C(6) C(5) 121.06(18) yes . . . P(1) C(7) C(8) 114.75(11) yes . . . P(1) C(7) C(12) 124.91(12) yes . . . C(8) C(7) C(12) 120.33(15) yes . . . Si(1) C(8) C(7) 119.42(11) yes . . . Si(1) C(8) C(9) 122.05(12) yes . . . C(7) C(8) C(9) 118.37(14) yes . . . C(8) C(9) C(10) 121.29(16) yes . . . C(9) C(10) C(11) 119.65(17) yes . . . C(10) C(11) C(12) 120.14(17) yes . . . C(7) C(12) C(11) 119.89(16) yes . . . P(1) C(13) C(14) 124.76(14) yes . . . P(1) C(13) C(18) 117.43(14) yes . . . C(14) C(13) C(18) 117.67(17) yes . . . C(13) C(14) C(15) 120.5(2) yes . . . C(14) C(15) C(16) 121.0(2) yes . . . C(15) C(16) C(17) 119.8(2) yes . . . C(16) C(17) C(18) 120.0(2) yes . . . C(13) C(18) C(17) 120.9(2) yes . . . P(2) C(19) C(20) 121.94(14) yes . . . P(2) C(19) C(24) 119.78(13) yes . . . C(20) C(19) C(24) 118.04(17) yes . . . C(19) C(20) C(21) 120.6(2) yes . . . C(20) C(21) C(22) 120.2(2) yes . . . C(21) C(22) C(23) 119.9(2) yes . . . C(22) C(23) C(24) 120.1(2) yes . . . C(19) C(24) C(23) 121.06(19) yes . . . P(2) C(25) C(26) 115.73(11) yes . . . P(2) C(25) C(30) 123.75(13) yes . . . C(26) C(25) C(30) 120.52(16) yes . . . Si(1) C(26) C(25) 116.52(11) yes . . . Si(1) C(26) C(27) 125.18(13) yes . . . C(25) C(26) C(27) 118.24(15) yes . . . C(26) C(27) C(28) 120.76(17) yes . . . C(27) C(28) C(29) 120.22(19) yes . . . C(28) C(29) C(30) 120.34(18) yes . . . C(25) C(30) C(29) 119.90(18) yes . . . P(2) C(31) C(32) 118.13(13) yes . . . P(2) C(31) C(36) 123.87(13) yes . . . C(32) C(31) C(36) 117.97(16) yes . . . C(31) C(32) C(33) 120.78(18) yes . . . C(32) C(33) C(34) 120.4(2) yes . . . C(33) C(34) C(35) 119.8(2) yes . . . C(34) C(35) C(36) 119.9(2) yes . . . C(31) C(36) C(35) 121.22(17) yes . . . P(3) C(37) C(38) 119.52(12) yes . . . P(3) C(37) C(42) 121.95(12) yes . . . C(38) C(37) C(42) 118.47(15) yes . . . C(37) C(38) C(39) 120.76(16) yes . . . C(38) C(39) C(40) 120.17(17) yes . . . C(39) C(40) C(41) 120.02(17) yes . . . C(40) C(41) C(42) 119.82(17) yes . . . C(37) C(42) C(41) 120.74(17) yes . . . P(3) C(43) C(44) 117.71(12) yes . . . P(3) C(43) C(48) 123.39(13) yes . . . C(44) C(43) C(48) 118.70(15) yes . . . C(43) C(44) C(45) 120.76(16) yes . . . C(44) C(45) C(46) 120.46(17) yes . . . C(45) C(46) C(47) 119.36(18) yes . . . C(46) C(47) C(48) 120.58(19) yes . . . C(43) C(48) C(47) 120.10(18) yes . . . P(3) C(49) C(50) 116.62(12) yes . . . P(3) C(49) C(54) 124.77(12) yes . . . C(50) C(49) C(54) 118.60(15) yes . . . C(49) C(50) C(51) 120.89(16) yes . . . C(50) C(51) C(52) 119.93(17) yes . . . C(51) C(52) C(53) 119.82(18) yes . . . C(52) C(53) C(54) 120.30(18) yes . . . C(49) C(54) C(53) 120.42(16) yes . . . P(4) C(56) C(57) 117.75(13) yes . . . P(4) C(56) C(61) 124.16(12) yes . . . C(57) C(56) C(61) 118.00(16) yes . . . C(56) C(57) C(58) 120.69(19) yes . . . C(57) C(58) C(59) 120.5(2) yes . . . C(58) C(59) C(60) 119.68(19) yes . . . C(59) C(60) C(61) 119.80(19) yes . . . C(56) C(61) C(60) 121.29(17) yes . . . P(4) C(62) C(63) 116.12(11) yes . . . P(4) C(62) C(67) 123.36(13) yes . . . C(63) C(62) C(67) 120.52(15) yes . . . Si(2) C(63) C(62) 115.98(11) yes . . . Si(2) C(63) C(64) 125.80(13) yes . . . C(62) C(63) C(64) 118.17(15) yes . . . C(63) C(64) C(65) 121.08(17) yes . . . C(64) C(65) C(66) 119.92(17) yes . . . C(65) C(66) C(67) 120.23(18) yes . . . C(62) C(67) C(66) 120.06(17) yes . . . P(4) C(68) C(69) 119.73(12) yes . . . P(4) C(68) C(73) 121.32(13) yes . . . C(69) C(68) C(73) 118.72(15) yes . . . C(68) C(69) C(70) 120.34(16) yes . . . C(69) C(70) C(71) 120.30(18) yes . . . C(70) C(71) C(72) 119.92(19) yes . . . C(71) C(72) C(73) 120.13(18) yes . . . C(68) C(73) C(72) 120.56(18) yes . . . P(5) C(74) C(75) 117.32(14) yes . . . P(5) C(74) C(79) 123.63(14) yes . . . C(75) C(74) C(79) 118.79(17) yes . . . C(74) C(75) C(76) 121.1(2) yes . . . C(75) C(76) C(77) 119.5(2) yes . . . C(76) C(77) C(78) 119.9(2) yes . . . C(77) C(78) C(79) 121.0(2) yes . . . C(74) C(79) C(78) 119.7(2) yes . . . P(5) C(80) C(81) 114.04(11) yes . . . P(5) C(80) C(85) 125.10(12) yes . . . C(81) C(80) C(85) 120.78(14) yes . . . Si(2) C(81) C(80) 118.97(11) yes . . . Si(2) C(81) C(82) 122.93(12) yes . . . C(80) C(81) C(82) 118.06(14) yes . . . C(81) C(82) C(83) 120.91(16) yes . . . C(82) C(83) C(84) 120.01(16) yes . . . C(83) C(84) C(85) 120.27(17) yes . . . C(80) C(85) C(84) 119.71(16) yes . . . P(5) C(86) C(87) 117.13(14) yes . . . P(5) C(86) C(91) 124.64(16) yes . . . C(87) C(86) C(91) 118.02(18) yes . . . C(86) C(87) C(88) 121.0(2) yes . . . C(87) C(88) C(89) 120.1(2) yes . . . C(88) C(89) C(90) 119.8(2) yes . . . C(89) C(90) C(91) 120.9(2) yes . . . C(86) C(91) C(90) 120.2(2) yes . . . P(6) C(92) C(93) 117.29(12) yes . . . P(6) C(92) C(97) 123.83(12) yes . . . C(93) C(92) C(97) 118.62(15) yes . . . C(92) C(93) C(94) 120.67(16) yes . . . C(93) C(94) C(95) 119.97(17) yes . . . C(94) C(95) C(96) 120.03(16) yes . . . C(95) C(96) C(97) 120.13(17) yes . . . C(92) C(97) C(96) 120.54(16) yes . . . P(6) C(98) C(99) 119.69(12) yes . . . P(6) C(98) C(103) 122.23(12) yes . . . C(99) C(98) C(103) 118.07(15) yes . . . C(98) C(99) C(100) 120.80(16) yes . . . C(99) C(100) C(101) 120.31(17) yes . . . C(100) C(101) C(102) 119.84(17) yes . . . C(101) C(102) C(103) 119.87(16) yes . . . C(98) C(103) C(102) 121.09(16) yes . . . P(6) C(104) C(105) 116.28(12) yes . . . P(6) C(104) C(109) 124.70(13) yes . . . C(105) C(104) C(109) 119.02(15) yes . . . C(104) C(105) C(106) 120.29(16) yes . . . C(105) C(106) C(107) 120.11(17) yes . . . C(106) C(107) C(108) 119.98(18) yes . . . C(107) C(108) C(109) 120.19(18) yes . . . C(104) C(109) C(108) 120.40(17) yes . . . P(1) Ni(1) H(93) 115.3(8) no . . . P(2) Ni(1) H(93) 107.2(8) no . . . P(3) Ni(1) H(93) 99.9(8) no . . . Si(1) Ni(1) H(93) 44.8(8) no . . . P(4) Ni(2) H(94) 105.1(10) no . . . P(5) Ni(2) H(94) 118.6(10) no . . . P(6) Ni(2) H(94) 99.9(10) no . . . Si(2) Ni(2) H(94) 47.8(10) no . . . Ni(1) Si(1) H(93) 38.8(7) no . . . C(8) Si(1) H(93) 134.7(7) no . . . C(26) Si(1) H(93) 105.0(7) no . . . C(55) Si(1) H(93) 98.7(7) no . . . Ni(2) Si(2) H(94) 40.1(9) no . . . C(63) Si(2) H(94) 101.5(9) no . . . C(81) Si(2) H(94) 138.0(9) no . . . C(110) Si(2) H(94) 98.2(9) no . . . C(1) C(2) H(1) 119.3 no . . . C(3) C(2) H(1) 119.3 no . . . C(2) C(3) H(2) 120.1 no . . . C(4) C(3) H(2) 120.1 no . . . C(3) C(4) H(3) 120.0 no . . . C(5) C(4) H(3) 120.0 no . . . C(4) C(5) H(4) 120.0 no . . . C(6) C(5) H(4) 120.0 no . . . C(1) C(6) H(5) 119.5 no . . . C(5) C(6) H(5) 119.5 no . . . C(8) C(9) H(6) 119.4 no . . . C(10) C(9) H(6) 119.4 no . . . C(9) C(10) H(7) 120.2 no . . . C(11) C(10) H(7) 120.2 no . . . C(10) C(11) H(8) 119.9 no . . . C(12) C(11) H(8) 119.9 no . . . C(7) C(12) H(9) 120.1 no . . . C(11) C(12) H(9) 120.0 no . . . C(13) C(14) H(10) 119.8 no . . . C(15) C(14) H(10) 119.8 no . . . C(14) C(15) H(11) 119.5 no . . . C(16) C(15) H(11) 119.5 no . . . C(15) C(16) H(12) 120.1 no . . . C(17) C(16) H(12) 120.1 no . . . C(16) C(17) H(13) 120.0 no . . . C(18) C(17) H(13) 120.0 no . . . C(13) C(18) H(14) 119.5 no . . . C(17) C(18) H(14) 119.5 no . . . C(19) C(20) H(15) 119.7 no . . . C(21) C(20) H(15) 119.7 no . . . C(20) C(21) H(16) 119.9 no . . . C(22) C(21) H(16) 119.9 no . . . C(21) C(22) H(17) 120.0 no . . . C(23) C(22) H(17) 120.0 no . . . C(22) C(23) H(18) 119.9 no . . . C(24) C(23) H(18) 119.9 no . . . C(19) C(24) H(19) 119.5 no . . . C(23) C(24) H(19) 119.5 no . . . C(26) C(27) H(20) 119.6 no . . . C(28) C(27) H(20) 119.6 no . . . C(27) C(28) H(21) 119.9 no . . . C(29) C(28) H(21) 119.9 no . . . C(28) C(29) H(22) 119.8 no . . . C(30) C(29) H(22) 119.8 no . . . C(25) C(30) H(23) 120.1 no . . . C(29) C(30) H(23) 120.0 no . . . C(31) C(32) H(24) 119.6 no . . . C(33) C(32) H(24) 119.6 no . . . C(32) C(33) H(25) 119.8 no . . . C(34) C(33) H(25) 119.8 no . . . C(33) C(34) H(26) 120.1 no . . . C(35) C(34) H(26) 120.1 no . . . C(34) C(35) H(27) 120.0 no . . . C(36) C(35) H(27) 120.1 no . . . C(31) C(36) H(28) 119.4 no . . . C(35) C(36) H(28) 119.4 no . . . C(37) C(38) H(29) 119.6 no . . . C(39) C(38) H(29) 119.6 no . . . C(38) C(39) H(30) 119.9 no . . . C(40) C(39) H(30) 119.9 no . . . C(39) C(40) H(31) 120.0 no . . . C(41) C(40) H(31) 120.0 no . . . C(40) C(41) H(32) 120.1 no . . . C(42) C(41) H(32) 120.1 no . . . C(37) C(42) H(33) 119.6 no . . . C(41) C(42) H(33) 119.6 no . . . C(43) C(44) H(34) 119.6 no . . . C(45) C(44) H(34) 119.6 no . . . C(44) C(45) H(35) 119.8 no . . . C(46) C(45) H(35) 119.8 no . . . C(45) C(46) H(36) 120.3 no . . . C(47) C(46) H(36) 120.3 no . . . C(46) C(47) H(37) 119.7 no . . . C(48) C(47) H(37) 119.7 no . . . C(43) C(48) H(38) 119.9 no . . . C(47) C(48) H(38) 120.0 no . . . C(49) C(50) H(39) 119.6 no . . . C(51) C(50) H(39) 119.5 no . . . C(50) C(51) H(40) 120.0 no . . . C(52) C(51) H(40) 120.0 no . . . C(51) C(52) H(41) 120.1 no . . . C(53) C(52) H(41) 120.1 no . . . C(52) C(53) H(42) 119.8 no . . . C(54) C(53) H(42) 119.9 no . . . C(49) C(54) H(43) 119.8 no . . . C(53) C(54) H(43) 119.8 no . . . Si(1) C(55) H(44) 109.5 no . . . Si(1) C(55) H(45) 109.5 no . . . Si(1) C(55) H(46) 109.5 no . . . H(44) C(55) H(45) 109.5 no . . . H(44) C(55) H(46) 109.5 no . . . H(45) C(55) H(46) 109.5 no . . . C(56) C(57) H(47) 119.6 no . . . C(58) C(57) H(47) 119.7 no . . . C(57) C(58) H(48) 119.7 no . . . C(59) C(58) H(48) 119.8 no . . . C(58) C(59) H(49) 120.2 no . . . C(60) C(59) H(49) 120.2 no . . . C(59) C(60) H(50) 120.1 no . . . C(61) C(60) H(50) 120.1 no . . . C(56) C(61) H(51) 119.4 no . . . C(60) C(61) H(51) 119.4 no . . . C(63) C(64) H(52) 119.5 no . . . C(65) C(64) H(52) 119.5 no . . . C(64) C(65) H(53) 120.0 no . . . C(66) C(65) H(53) 120.0 no . . . C(65) C(66) H(54) 119.9 no . . . C(67) C(66) H(54) 119.9 no . . . C(62) C(67) H(55) 120.0 no . . . C(66) C(67) H(55) 120.0 no . . . C(68) C(69) H(56) 119.8 no . . . C(70) C(69) H(56) 119.8 no . . . C(69) C(70) H(57) 119.9 no . . . C(71) C(70) H(57) 119.8 no . . . C(70) C(71) H(58) 120.0 no . . . C(72) C(71) H(58) 120.0 no . . . C(71) C(72) H(59) 119.9 no . . . C(73) C(72) H(59) 119.9 no . . . C(68) C(73) H(60) 119.7 no . . . C(72) C(73) H(60) 119.7 no . . . C(74) C(75) H(61) 119.5 no . . . C(76) C(75) H(61) 119.5 no . . . C(75) C(76) H(62) 120.3 no . . . C(77) C(76) H(62) 120.3 no . . . C(76) C(77) H(63) 120.0 no . . . C(78) C(77) H(63) 120.0 no . . . C(77) C(78) H(64) 119.5 no . . . C(79) C(78) H(64) 119.5 no . . . C(74) C(79) H(65) 120.2 no . . . C(78) C(79) H(65) 120.2 no . . . C(81) C(82) H(66) 119.5 no . . . C(83) C(82) H(66) 119.5 no . . . C(82) C(83) H(67) 120.0 no . . . C(84) C(83) H(67) 120.0 no . . . C(83) C(84) H(68) 119.9 no . . . C(85) C(84) H(68) 119.9 no . . . C(80) C(85) H(69) 120.1 no . . . C(84) C(85) H(69) 120.1 no . . . C(86) C(87) H(70) 119.5 no . . . C(88) C(87) H(70) 119.5 no . . . C(87) C(88) H(71) 120.0 no . . . C(89) C(88) H(71) 119.9 no . . . C(88) C(89) H(72) 120.1 no . . . C(90) C(89) H(72) 120.1 no . . . C(89) C(90) H(73) 119.6 no . . . C(91) C(90) H(73) 119.6 no . . . C(86) C(91) H(74) 119.9 no . . . C(90) C(91) H(74) 119.9 no . . . C(92) C(93) H(75) 119.7 no . . . C(94) C(93) H(75) 119.7 no . . . C(93) C(94) H(76) 120.0 no . . . C(95) C(94) H(76) 120.0 no . . . C(94) C(95) H(77) 120.0 no . . . C(96) C(95) H(77) 120.0 no . . . C(95) C(96) H(78) 119.9 no . . . C(97) C(96) H(78) 119.9 no . . . C(92) C(97) H(79) 119.7 no . . . C(96) C(97) H(79) 119.7 no . . . C(98) C(99) H(80) 119.6 no . . . C(100) C(99) H(80) 119.6 no . . . C(99) C(100) H(81) 119.8 no . . . C(101) C(100) H(81) 119.9 no . . . C(100) C(101) H(82) 120.1 no . . . C(102) C(101) H(82) 120.1 no . . . C(101) C(102) H(83) 120.1 no . . . C(103) C(102) H(83) 120.1 no . . . C(98) C(103) H(84) 119.5 no . . . C(102) C(103) H(84) 119.4 no . . . C(104) C(105) H(85) 119.8 no . . . C(106) C(105) H(85) 119.9 no . . . C(105) C(106) H(86) 119.9 no . . . C(107) C(106) H(86) 119.9 no . . . C(106) C(107) H(87) 120.0 no . . . C(108) C(107) H(87) 120.0 no . . . C(107) C(108) H(88) 119.9 no . . . C(109) C(108) H(88) 119.9 no . . . C(104) C(109) H(89) 119.8 no . . . C(108) C(109) H(89) 119.8 no . . . Si(2) C(110) H(90) 109.5 no . . . Si(2) C(110) H(91) 109.5 no . . . Si(2) C(110) H(92) 109.5 no . . . H(90) C(110) H(91) 109.5 no . . . H(90) C(110) H(92) 109.5 no . . . H(91) C(110) H(92) 109.5 no . . . Ni(1) H(93) Si(1) 96.4(11) no . . . Ni(2) H(94) Si(2) 92.1(14) no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 P(1) Ni(1) P(2) C(19) 4.72(6) ? . . . . P(1) Ni(1) P(2) C(25) -110.07(5) ? . . . . P(1) Ni(1) P(2) C(31) 131.60(6) ? . . . . P(2) Ni(1) P(1) C(1) 173.89(6) ? . . . . P(2) Ni(1) P(1) C(7) 61.08(5) ? . . . . P(2) Ni(1) P(1) C(13) -58.21(7) ? . . . . P(1) Ni(1) P(3) C(37) 144.28(6) ? . . . . P(1) Ni(1) P(3) C(43) 24.94(6) ? . . . . P(1) Ni(1) P(3) C(49) -92.95(5) ? . . . . P(3) Ni(1) P(1) C(1) -60.70(7) ? . . . . P(3) Ni(1) P(1) C(7) -173.52(5) ? . . . . P(3) Ni(1) P(1) C(13) 67.20(7) ? . . . . P(1) Ni(1) Si(1) C(8) 25.49(5) ? . . . . P(1) Ni(1) Si(1) C(26) 134.94(5) ? . . . . P(1) Ni(1) Si(1) C(55) -91.27(7) ? . . . . Si(1) Ni(1) P(1) C(1) 88.93(6) ? . . . . Si(1) Ni(1) P(1) C(7) -23.89(5) ? . . . . Si(1) Ni(1) P(1) C(13) -143.17(7) ? . . . . P(2) Ni(1) P(3) C(37) -91.26(6) ? . . . . P(2) Ni(1) P(3) C(43) 149.40(5) ? . . . . P(2) Ni(1) P(3) C(49) 31.51(6) ? . . . . P(3) Ni(1) P(2) C(19) -119.95(6) ? . . . . P(3) Ni(1) P(2) C(25) 125.27(5) ? . . . . P(3) Ni(1) P(2) C(31) 6.94(6) ? . . . . P(2) Ni(1) Si(1) C(8) -85.34(5) ? . . . . P(2) Ni(1) Si(1) C(26) 24.11(5) ? . . . . P(2) Ni(1) Si(1) C(55) 157.90(7) ? . . . . Si(1) Ni(1) P(2) C(19) 91.32(6) ? . . . . Si(1) Ni(1) P(2) C(25) -23.47(5) ? . . . . Si(1) Ni(1) P(2) C(31) -141.80(6) ? . . . . P(3) Ni(1) Si(1) C(8) 150.78(5) ? . . . . P(3) Ni(1) Si(1) C(26) -99.76(5) ? . . . . P(3) Ni(1) Si(1) C(55) 34.02(8) ? . . . . Si(1) Ni(1) P(3) C(37) 25.20(7) ? . . . . Si(1) Ni(1) P(3) C(43) -94.14(6) ? . . . . Si(1) Ni(1) P(3) C(49) 147.97(5) ? . . . . P(4) Ni(2) P(5) C(74) 65.83(6) ? . . . . P(4) Ni(2) P(5) C(80) -54.98(5) ? . . . . P(4) Ni(2) P(5) C(86) -166.29(7) ? . . . . P(5) Ni(2) P(4) C(56) -133.51(6) ? . . . . P(5) Ni(2) P(4) C(62) 109.87(5) ? . . . . P(5) Ni(2) P(4) C(68) -4.77(6) ? . . . . P(4) Ni(2) P(6) C(92) -145.70(5) ? . . . . P(4) Ni(2) P(6) C(98) 93.70(6) ? . . . . P(4) Ni(2) P(6) C(104) -28.90(5) ? . . . . P(6) Ni(2) P(4) C(56) -10.60(6) ? . . . . P(6) Ni(2) P(4) C(62) -127.22(5) ? . . . . P(6) Ni(2) P(4) C(68) 118.13(5) ? . . . . P(4) Ni(2) Si(2) C(63) -25.21(5) ? . . . . P(4) Ni(2) Si(2) C(81) 83.28(5) ? . . . . P(4) Ni(2) Si(2) C(110) -158.79(7) ? . . . . Si(2) Ni(2) P(4) C(56) 140.93(6) ? . . . . Si(2) Ni(2) P(4) C(62) 24.31(5) ? . . . . Si(2) Ni(2) P(4) C(68) -90.34(5) ? . . . . P(5) Ni(2) P(6) C(92) -21.72(6) ? . . . . P(5) Ni(2) P(6) C(98) -142.32(6) ? . . . . P(5) Ni(2) P(6) C(104) 95.07(5) ? . . . . P(6) Ni(2) P(5) C(74) -58.25(6) ? . . . . P(6) Ni(2) P(5) C(80) -179.06(5) ? . . . . P(6) Ni(2) P(5) C(86) 69.63(7) ? . . . . P(5) Ni(2) Si(2) C(63) -136.97(5) ? . . . . P(5) Ni(2) Si(2) C(81) -28.48(5) ? . . . . P(5) Ni(2) Si(2) C(110) 89.45(7) ? . . . . Si(2) Ni(2) P(5) C(74) 150.23(6) ? . . . . Si(2) Ni(2) P(5) C(80) 29.41(5) ? . . . . Si(2) Ni(2) P(5) C(86) -81.89(7) ? . . . . P(6) Ni(2) Si(2) C(63) 99.49(5) ? . . . . P(6) Ni(2) Si(2) C(81) -152.03(5) ? . . . . P(6) Ni(2) Si(2) C(110) -34.10(8) ? . . . . Si(2) Ni(2) P(6) C(92) 96.19(6) ? . . . . Si(2) Ni(2) P(6) C(98) -24.41(7) ? . . . . Si(2) Ni(2) P(6) C(104) -147.02(5) ? . . . . Ni(1) P(1) C(1) C(2) -60.86(16) ? . . . . Ni(1) P(1) C(1) C(6) 119.72(14) ? . . . . Ni(1) P(1) C(7) C(8) 13.99(13) ? . . . . Ni(1) P(1) C(7) C(12) -166.88(13) ? . . . . Ni(1) P(1) C(13) C(14) 108.64(15) ? . . . . Ni(1) P(1) C(13) C(18) -67.06(16) ? . . . . C(1) P(1) C(7) C(8) -113.76(13) ? . . . . C(1) P(1) C(7) C(12) 65.37(16) ? . . . . C(7) P(1) C(1) C(2) 56.62(16) ? . . . . C(7) P(1) C(1) C(6) -122.80(15) ? . . . . C(1) P(1) C(13) C(14) -114.48(16) ? . . . . C(1) P(1) C(13) C(18) 69.82(16) ? . . . . C(13) P(1) C(1) C(2) 164.19(15) ? . . . . C(13) P(1) C(1) C(6) -15.23(17) ? . . . . C(7) P(1) C(13) C(14) -12.06(18) ? . . . . C(7) P(1) C(13) C(18) 172.24(15) ? . . . . C(13) P(1) C(7) C(8) 141.48(12) ? . . . . C(13) P(1) C(7) C(12) -39.39(16) ? . . . . Ni(1) P(2) C(19) C(20) -90.81(15) ? . . . . Ni(1) P(2) C(19) C(24) 83.43(15) ? . . . . Ni(1) P(2) C(25) C(26) 16.83(13) ? . . . . Ni(1) P(2) C(25) C(30) -163.18(13) ? . . . . Ni(1) P(2) C(31) C(32) 36.12(16) ? . . . . Ni(1) P(2) C(31) C(36) -145.74(13) ? . . . . C(19) P(2) C(25) C(26) -106.51(13) ? . . . . C(19) P(2) C(25) C(30) 73.48(16) ? . . . . C(25) P(2) C(19) C(20) 27.79(17) ? . . . . C(25) P(2) C(19) C(24) -157.97(14) ? . . . . C(19) P(2) C(31) C(32) 168.95(14) ? . . . . C(19) P(2) C(31) C(36) -12.90(16) ? . . . . C(31) P(2) C(19) C(20) 131.37(15) ? . . . . C(31) P(2) C(19) C(24) -54.40(16) ? . . . . C(25) P(2) C(31) C(32) -86.10(14) ? . . . . C(25) P(2) C(31) C(36) 92.05(15) ? . . . . C(31) P(2) C(25) C(26) 149.35(12) ? . . . . C(31) P(2) C(25) C(30) -30.66(16) ? . . . . Ni(1) P(3) C(37) C(38) 25.72(15) ? . . . . Ni(1) P(3) C(37) C(42) -157.20(12) ? . . . . Ni(1) P(3) C(43) C(44) 57.33(14) ? . . . . Ni(1) P(3) C(43) C(48) -117.37(14) ? . . . . Ni(1) P(3) C(49) C(50) 34.50(14) ? . . . . Ni(1) P(3) C(49) C(54) -146.60(13) ? . . . . C(37) P(3) C(43) C(44) -72.36(14) ? . . . . C(37) P(3) C(43) C(48) 112.93(15) ? . . . . C(43) P(3) C(37) C(38) 152.02(13) ? . . . . C(43) P(3) C(37) C(42) -30.91(16) ? . . . . C(37) P(3) C(49) C(50) 166.24(13) ? . . . . C(37) P(3) C(49) C(54) -14.86(16) ? . . . . C(49) P(3) C(37) C(38) -103.57(14) ? . . . . C(49) P(3) C(37) C(42) 73.50(15) ? . . . . C(43) P(3) C(49) C(50) -90.34(13) ? . . . . C(43) P(3) C(49) C(54) 88.56(15) ? . . . . C(49) P(3) C(43) C(44) -177.01(13) ? . . . . C(49) P(3) C(43) C(48) 8.28(16) ? . . . . Ni(2) P(4) C(56) C(57) -37.03(16) ? . . . . Ni(2) P(4) C(56) C(61) 146.58(12) ? . . . . Ni(2) P(4) C(62) C(63) -17.41(13) ? . . . . Ni(2) P(4) C(62) C(67) 162.72(13) ? . . . . Ni(2) P(4) C(68) C(69) -83.99(13) ? . . . . Ni(2) P(4) C(68) C(73) 90.48(14) ? . . . . C(56) P(4) C(62) C(63) -149.03(12) ? . . . . C(56) P(4) C(62) C(67) 31.10(15) ? . . . . C(62) P(4) C(56) C(57) 83.48(14) ? . . . . C(62) P(4) C(56) C(61) -92.91(15) ? . . . . C(56) P(4) C(68) C(69) 55.04(14) ? . . . . C(56) P(4) C(68) C(73) -130.50(14) ? . . . . C(68) P(4) C(56) C(57) -171.96(13) ? . . . . C(68) P(4) C(56) C(61) 11.66(16) ? . . . . C(62) P(4) C(68) C(69) 157.92(13) ? . . . . C(62) P(4) C(68) C(73) -27.62(15) ? . . . . C(68) P(4) C(62) C(63) 106.85(13) ? . . . . C(68) P(4) C(62) C(67) -73.03(15) ? . . . . Ni(2) P(5) C(74) C(75) 79.62(14) ? . . . . Ni(2) P(5) C(74) C(79) -94.45(15) ? . . . . Ni(2) P(5) C(80) C(81) -21.40(13) ? . . . . Ni(2) P(5) C(80) C(85) 161.72(13) ? . . . . Ni(2) P(5) C(86) C(87) 39.65(17) ? . . . . Ni(2) P(5) C(86) C(91) -145.69(15) ? . . . . C(74) P(5) C(80) C(81) -149.01(12) ? . . . . C(74) P(5) C(80) C(85) 34.11(16) ? . . . . C(80) P(5) C(74) C(75) -159.38(13) ? . . . . C(80) P(5) C(74) C(79) 26.56(17) ? . . . . C(74) P(5) C(86) C(87) 174.34(15) ? . . . . C(74) P(5) C(86) C(91) -11.01(18) ? . . . . C(86) P(5) C(74) C(75) -57.73(15) ? . . . . C(86) P(5) C(74) C(79) 128.21(15) ? . . . . C(80) P(5) C(86) C(87) -76.57(16) ? . . . . C(80) P(5) C(86) C(91) 98.08(17) ? . . . . C(86) P(5) C(80) C(81) 106.39(13) ? . . . . C(86) P(5) C(80) C(85) -70.49(16) ? . . . . Ni(2) P(6) C(92) C(93) -49.16(14) ? . . . . Ni(2) P(6) C(92) C(97) 124.88(12) ? . . . . Ni(2) P(6) C(98) C(99) -23.65(15) ? . . . . Ni(2) P(6) C(98) C(103) 157.36(12) ? . . . . Ni(2) P(6) C(104) C(105) -39.61(14) ? . . . . Ni(2) P(6) C(104) C(109) 140.88(13) ? . . . . C(92) P(6) C(98) C(99) -151.50(13) ? . . . . C(92) P(6) C(98) C(103) 29.52(16) ? . . . . C(98) P(6) C(92) C(93) 81.28(13) ? . . . . C(98) P(6) C(92) C(97) -104.67(14) ? . . . . C(92) P(6) C(104) C(105) 85.33(13) ? . . . . C(92) P(6) C(104) C(109) -94.18(15) ? . . . . C(104) P(6) C(92) C(93) -173.41(12) ? . . . . C(104) P(6) C(92) C(97) 0.63(15) ? . . . . C(98) P(6) C(104) C(105) -171.00(12) ? . . . . C(98) P(6) C(104) C(109) 9.49(16) ? . . . . C(104) P(6) C(98) C(99) 104.61(14) ? . . . . C(104) P(6) C(98) C(103) -74.37(15) ? . . . . Ni(1) Si(1) C(8) C(7) -25.71(13) ? . . . . Ni(1) Si(1) C(8) C(9) 158.99(13) ? . . . . Ni(1) Si(1) C(26) C(25) -21.57(13) ? . . . . Ni(1) Si(1) C(26) C(27) 161.46(13) ? . . . . C(8) Si(1) C(26) C(25) 84.38(13) ? . . . . C(8) Si(1) C(26) C(27) -92.59(15) ? . . . . C(26) Si(1) C(8) C(7) -134.67(13) ? . . . . C(26) Si(1) C(8) C(9) 50.03(16) ? . . . . C(55) Si(1) C(8) C(7) 111.35(13) ? . . . . C(55) Si(1) C(8) C(9) -63.95(15) ? . . . . C(55) Si(1) C(26) C(25) -166.78(12) ? . . . . C(55) Si(1) C(26) C(27) 16.25(16) ? . . . . Ni(2) Si(2) C(63) C(62) 22.53(13) ? . . . . Ni(2) Si(2) C(63) C(64) -160.23(13) ? . . . . Ni(2) Si(2) C(81) C(80) 24.75(13) ? . . . . Ni(2) Si(2) C(81) C(82) -157.49(13) ? . . . . C(63) Si(2) C(81) C(80) 133.86(13) ? . . . . C(63) Si(2) C(81) C(82) -48.39(15) ? . . . . C(81) Si(2) C(63) C(62) -83.08(13) ? . . . . C(81) Si(2) C(63) C(64) 94.15(15) ? . . . . C(110) Si(2) C(63) C(62) 166.72(12) ? . . . . C(110) Si(2) C(63) C(64) -16.05(17) ? . . . . C(110) Si(2) C(81) C(80) -111.51(13) ? . . . . C(110) Si(2) C(81) C(82) 66.25(15) ? . . . . P(1) C(1) C(2) C(3) -178.07(18) ? . . . . P(1) C(1) C(6) C(5) 178.71(14) ? . . . . C(2) C(1) C(6) C(5) -0.7(2) ? . . . . C(6) C(1) C(2) C(3) 1.4(3) ? . . . . C(1) C(2) C(3) C(4) -1.0(3) ? . . . . C(2) C(3) C(4) C(5) -0.2(3) ? . . . . C(3) C(4) C(5) C(6) 0.9(3) ? . . . . C(4) C(5) C(6) C(1) -0.4(2) ? . . . . P(1) C(7) C(8) Si(1) 8.62(17) ? . . . . P(1) C(7) C(8) C(9) -175.90(13) ? . . . . P(1) C(7) C(12) C(11) 174.91(14) ? . . . . C(8) C(7) C(12) C(11) -6.0(2) ? . . . . C(12) C(7) C(8) Si(1) -170.55(13) ? . . . . C(12) C(7) C(8) C(9) 4.9(2) ? . . . . Si(1) C(8) C(9) C(10) 175.56(14) ? . . . . C(7) C(8) C(9) C(10) 0.2(2) ? . . . . C(8) C(9) C(10) C(11) -4.3(2) ? . . . . C(9) C(10) C(11) C(12) 3.2(3) ? . . . . C(10) C(11) C(12) C(7) 1.9(2) ? . . . . P(1) C(13) C(14) C(15) -178.63(16) ? . . . . P(1) C(13) C(18) C(17) 178.66(19) ? . . . . C(14) C(13) C(18) C(17) 2.7(3) ? . . . . C(18) C(13) C(14) C(15) -2.9(2) ? . . . . C(13) C(14) C(15) C(16) 1.4(3) ? . . . . C(14) C(15) C(16) C(17) 0.6(4) ? . . . . C(15) C(16) C(17) C(18) -0.9(4) ? . . . . C(16) C(17) C(18) C(13) -0.8(3) ? . . . . P(2) C(19) C(20) C(21) 174.07(16) ? . . . . P(2) C(19) C(24) C(23) -175.95(16) ? . . . . C(20) C(19) C(24) C(23) -1.5(2) ? . . . . C(24) C(19) C(20) C(21) -0.3(2) ? . . . . C(19) C(20) C(21) C(22) 1.3(3) ? . . . . C(20) C(21) C(22) C(23) -0.6(3) ? . . . . C(21) C(22) C(23) C(24) -1.2(3) ? . . . . C(22) C(23) C(24) C(19) 2.2(3) ? . . . . P(2) C(25) C(26) Si(1) 3.77(16) ? . . . . P(2) C(25) C(26) C(27) -179.05(12) ? . . . . P(2) C(25) C(30) C(29) 179.20(14) ? . . . . C(26) C(25) C(30) C(29) -0.8(2) ? . . . . C(30) C(25) C(26) Si(1) -176.22(13) ? . . . . C(30) C(25) C(26) C(27) 1.0(2) ? . . . . Si(1) C(26) C(27) C(28) 176.99(13) ? . . . . C(25) C(26) C(27) C(28) 0.1(2) ? . . . . C(26) C(27) C(28) C(29) -1.3(2) ? . . . . C(27) C(28) C(29) C(30) 1.4(3) ? . . . . C(28) C(29) C(30) C(25) -0.4(3) ? . . . . P(2) C(31) C(32) C(33) 177.66(15) ? . . . . P(2) C(31) C(36) C(35) -178.59(15) ? . . . . C(32) C(31) C(36) C(35) -0.4(2) ? . . . . C(36) C(31) C(32) C(33) -0.6(2) ? . . . . C(31) C(32) C(33) C(34) 0.9(3) ? . . . . C(32) C(33) C(34) C(35) -0.2(3) ? . . . . C(33) C(34) C(35) C(36) -0.8(3) ? . . . . C(34) C(35) C(36) C(31) 1.2(3) ? . . . . P(3) C(37) C(38) C(39) 175.24(14) ? . . . . P(3) C(37) C(42) C(41) -175.16(15) ? . . . . C(38) C(37) C(42) C(41) 1.9(2) ? . . . . C(42) C(37) C(38) C(39) -1.9(2) ? . . . . C(37) C(38) C(39) C(40) 1.0(2) ? . . . . C(38) C(39) C(40) C(41) 0.0(2) ? . . . . C(39) C(40) C(41) C(42) -0.0(2) ? . . . . C(40) C(41) C(42) C(37) -1.0(3) ? . . . . P(3) C(43) C(44) C(45) -174.56(13) ? . . . . P(3) C(43) C(48) C(47) 172.68(15) ? . . . . C(44) C(43) C(48) C(47) -2.0(2) ? . . . . C(48) C(43) C(44) C(45) 0.4(2) ? . . . . C(43) C(44) C(45) C(46) 1.0(2) ? . . . . C(44) C(45) C(46) C(47) -0.8(2) ? . . . . C(45) C(46) C(47) C(48) -0.8(3) ? . . . . C(46) C(47) C(48) C(43) 2.2(3) ? . . . . P(3) C(49) C(50) C(51) 177.30(14) ? . . . . P(3) C(49) C(54) C(53) -178.43(14) ? . . . . C(50) C(49) C(54) C(53) 0.4(2) ? . . . . C(54) C(49) C(50) C(51) -1.7(2) ? . . . . C(49) C(50) C(51) C(52) 1.1(2) ? . . . . C(50) C(51) C(52) C(53) 0.7(3) ? . . . . C(51) C(52) C(53) C(54) -2.0(3) ? . . . . C(52) C(53) C(54) C(49) 1.4(2) ? . . . . P(4) C(56) C(57) C(58) -176.08(16) ? . . . . P(4) C(56) C(61) C(60) 176.94(14) ? . . . . C(57) C(56) C(61) C(60) 0.6(2) ? . . . . C(61) C(56) C(57) C(58) 0.5(2) ? . . . . C(56) C(57) C(58) C(59) -1.3(3) ? . . . . C(57) C(58) C(59) C(60) 1.0(3) ? . . . . C(58) C(59) C(60) C(61) 0.1(3) ? . . . . C(59) C(60) C(61) C(56) -0.9(2) ? . . . . P(4) C(62) C(63) Si(2) -3.77(16) ? . . . . P(4) C(62) C(63) C(64) 178.77(12) ? . . . . P(4) C(62) C(67) C(66) -178.93(14) ? . . . . C(63) C(62) C(67) C(66) 1.2(2) ? . . . . C(67) C(62) C(63) Si(2) 176.10(13) ? . . . . C(67) C(62) C(63) C(64) -1.4(2) ? . . . . Si(2) C(63) C(64) C(65) -176.95(13) ? . . . . C(62) C(63) C(64) C(65) 0.2(2) ? . . . . C(63) C(64) C(65) C(66) 1.1(2) ? . . . . C(64) C(65) C(66) C(67) -1.2(2) ? . . . . C(65) C(66) C(67) C(62) 0.1(2) ? . . . . P(4) C(68) C(69) C(70) 175.45(14) ? . . . . P(4) C(68) C(73) C(72) -173.73(15) ? . . . . C(69) C(68) C(73) C(72) 0.8(2) ? . . . . C(73) C(68) C(69) C(70) 0.8(2) ? . . . . C(68) C(69) C(70) C(71) -2.2(2) ? . . . . C(69) C(70) C(71) C(72) 1.9(3) ? . . . . C(70) C(71) C(72) C(73) -0.3(3) ? . . . . C(71) C(72) C(73) C(68) -1.1(3) ? . . . . P(5) C(74) C(75) C(76) -174.67(16) ? . . . . P(5) C(74) C(79) C(78) 174.53(15) ? . . . . C(75) C(74) C(79) C(78) 0.6(2) ? . . . . C(79) C(74) C(75) C(76) -0.3(2) ? . . . . C(74) C(75) C(76) C(77) -0.4(3) ? . . . . C(75) C(76) C(77) C(78) 0.9(3) ? . . . . C(76) C(77) C(78) C(79) -0.7(3) ? . . . . C(77) C(78) C(79) C(74) -0.1(2) ? . . . . P(5) C(80) C(81) Si(2) -3.19(17) ? . . . . P(5) C(80) C(81) C(82) 178.94(12) ? . . . . P(5) C(80) C(85) C(84) -178.38(14) ? . . . . C(81) C(80) C(85) C(84) 4.9(2) ? . . . . C(85) C(80) C(81) Si(2) 173.84(13) ? . . . . C(85) C(80) C(81) C(82) -4.0(2) ? . . . . Si(2) C(81) C(82) C(83) -178.13(14) ? . . . . C(80) C(81) C(82) C(83) -0.4(2) ? . . . . C(81) C(82) C(83) C(84) 3.9(2) ? . . . . C(82) C(83) C(84) C(85) -3.0(2) ? . . . . C(83) C(84) C(85) C(80) -1.4(2) ? . . . . P(5) C(86) C(87) C(88) 173.08(19) ? . . . . P(5) C(86) C(91) C(90) -173.97(19) ? . . . . C(87) C(86) C(91) C(90) 0.6(3) ? . . . . C(91) C(86) C(87) C(88) -1.9(3) ? . . . . C(86) C(87) C(88) C(89) 1.5(3) ? . . . . C(87) C(88) C(89) C(90) 0.4(4) ? . . . . C(88) C(89) C(90) C(91) -1.7(4) ? . . . . C(89) C(90) C(91) C(86) 1.2(4) ? . . . . P(6) C(92) C(93) C(94) 173.11(13) ? . . . . P(6) C(92) C(97) C(96) -172.22(13) ? . . . . C(93) C(92) C(97) C(96) 1.8(2) ? . . . . C(97) C(92) C(93) C(94) -1.3(2) ? . . . . C(92) C(93) C(94) C(95) -0.4(2) ? . . . . C(93) C(94) C(95) C(96) 1.5(2) ? . . . . C(94) C(95) C(96) C(97) -1.0(2) ? . . . . C(95) C(96) C(97) C(92) -0.7(2) ? . . . . P(6) C(98) C(99) C(100) -177.53(14) ? . . . . P(6) C(98) C(103) C(102) 177.39(14) ? . . . . C(99) C(98) C(103) C(102) -1.6(2) ? . . . . C(103) C(98) C(99) C(100) 1.5(2) ? . . . . C(98) C(99) C(100) C(101) -0.6(2) ? . . . . C(99) C(100) C(101) C(102) -0.3(2) ? . . . . C(100) C(101) C(102) C(103) 0.2(3) ? . . . . C(101) C(102) C(103) C(98) 0.8(2) ? . . . . P(6) C(104) C(105) C(106) -179.24(14) ? . . . . P(6) C(104) C(109) C(108) 179.71(14) ? . . . . C(105) C(104) C(109) C(108) 0.2(2) ? . . . . C(109) C(104) C(105) C(106) 0.3(2) ? . . . . C(104) C(105) C(106) C(107) -0.2(2) ? . . . . C(105) C(106) C(107) C(108) -0.4(3) ? . . . . C(106) C(107) C(108) C(109) 0.9(3) ? . . . . C(107) C(108) C(109) C(104) -0.8(2) ? . . . . #===END #============================================================================== data___HPt(II)PSiP #TrackingRef '- Iwasawa_Dalton.cif' _database_code_depnum_ccdc_archive 'CCDC 819277' #============================================================================== _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C55 H47 P3 Pt Si' _chemical_formula_weight 1024.02 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 19.567(3) _cell_length_b 12.9268(14) _cell_length_c 19.692(3) _cell_angle_alpha 90.00 _cell_angle_beta 116.36(2) _cell_angle_gamma 90.00 _cell_volume 4463.1(9) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 14326 _cell_measurement_theta_min 2.7953 _cell_measurement_theta_max 29.9418 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.524 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2056 _exptl_absorpt_coefficient_mu 3.316 _exptl_absorpt_correction_type Multi-scan' _exptl_absorpt_correction_T_min 0.5033 _exptl_absorpt_correction_T_max 0.9071 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type CCD _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 14.7059 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34473 _diffrn_reflns_av_R_equivalents 0.1177 _diffrn_reflns_av_sigmaI/netI 0.1128 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.80 _diffrn_reflns_theta_max 27.50 _reflns_number_total 9956 _reflns_number_gt 7292 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1223P)^2^+7.3400P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9956 _refine_ls_number_parameters 542 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1068 _refine_ls_R_factor_gt 0.0832 _refine_ls_wR_factor_ref 0.2223 _refine_ls_wR_factor_gt 0.2017 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_restrained_S_all 1.065 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.062616(17) 0.67630(2) 0.243276(18) 0.01742(14) Uani 1 1 d . . . P1 P -0.03704(12) 0.78368(17) 0.16774(13) 0.0186(5) Uani 1 1 d . . . C1 C -0.0470(5) 0.8172(6) 0.0730(5) 0.0212(19) Uani 1 1 d . . . C2 C -0.1124(5) 0.8686(7) 0.0199(5) 0.027(2) Uani 1 1 d . . . H1 H -0.1532 0.8831 0.0322 0.032 Uiso 1 1 calc R . . C3 C -0.1179(6) 0.8985(9) -0.0503(6) 0.035(2) Uani 1 1 d . . . H2 H -0.1627 0.9321 -0.0860 0.042 Uiso 1 1 calc R . . C4 C -0.0574(6) 0.8789(10) -0.0681(6) 0.042(3) Uani 1 1 d . . . H3 H -0.0600 0.9011 -0.1152 0.050 Uiso 1 1 calc R . . C5 C 0.0063(6) 0.8267(7) -0.0162(6) 0.034(2) Uani 1 1 d . . . H4 H 0.0469 0.8121 -0.0288 0.040 Uiso 1 1 calc R . . C6 C 0.0123(5) 0.7956(8) 0.0530(5) 0.0259(19) Uani 1 1 d . . . H5 H 0.0565 0.7596 0.0874 0.031 Uiso 1 1 calc R . . C7 C -0.1348(5) 0.7431(7) 0.1436(5) 0.0205(18) Uani 1 1 d . . . C8 C -0.1822(5) 0.7931(8) 0.1703(6) 0.030(2) Uani 1 1 d . . . H6 H -0.1650 0.8544 0.1996 0.036 Uiso 1 1 calc R . . C9 C -0.2534(5) 0.7538(8) 0.1544(6) 0.032(2) Uani 1 1 d . . . H7 H -0.2852 0.7882 0.1723 0.039 Uiso 1 1 calc R . . C10 C -0.2785(5) 0.6633(8) 0.1116(7) 0.034(2) Uani 1 1 d . . . H8 H -0.3267 0.6346 0.1018 0.041 Uiso 1 1 calc R . . C11 C -0.2342(6) 0.6167(8) 0.0843(7) 0.042(3) Uani 1 1 d . . . H9 H -0.2525 0.5565 0.0539 0.050 Uiso 1 1 calc R . . C12 C -0.1616(6) 0.6551(8) 0.0998(6) 0.031(2) Uani 1 1 d . . . H10 H -0.1311 0.6208 0.0803 0.037 Uiso 1 1 calc R . . C13 C -0.0332(5) 0.9117(7) 0.2097(5) 0.0229(19) Uani 1 1 d . . . C14 C -0.0166(5) 0.9145(7) 0.2864(6) 0.026(2) Uani 1 1 d . . . H11 H -0.0100 0.8516 0.3136 0.031 Uiso 1 1 calc R . . C15 C -0.0096(5) 1.0089(8) 0.3235(6) 0.033(2) Uani 1 1 d . . . H12 H 0.0016 1.0097 0.3757 0.039 Uiso 1 1 calc R . . C16 C -0.0187(6) 1.0991(9) 0.2857(7) 0.039(3) Uani 1 1 d . . . H13 H -0.0154 1.1626 0.3113 0.047 Uiso 1 1 calc R . . C17 C -0.0328(6) 1.1002(8) 0.2104(7) 0.038(2) Uani 1 1 d . . . H14 H -0.0360 1.1641 0.1853 0.045 Uiso 1 1 calc R . . C18 C -0.0422(5) 1.0067(7) 0.1714(6) 0.027(2) Uani 1 1 d . . . H15 H -0.0548 1.0072 0.1189 0.032 Uiso 1 1 calc R . . P2 P 0.15606(12) 0.74918(17) 0.35116(13) 0.0179(5) Uani 1 1 d . . . C19 C 0.1901(5) 0.8804(7) 0.3441(5) 0.0207(18) Uani 1 1 d . . . C20 C 0.1571(5) 0.9329(7) 0.2770(5) 0.025(2) Uani 1 1 d . . . H16 H 0.1153 0.9028 0.2351 0.031 Uiso 1 1 calc R . . C21 C 0.1837(6) 1.0295(8) 0.2688(6) 0.037(2) Uani 1 1 d . . . H17 H 0.1601 1.0647 0.2216 0.044 Uiso 1 1 calc R . . C22 C 0.2445(6) 1.0745(7) 0.3295(6) 0.033(2) Uani 1 1 d . . . H18 H 0.2622 1.1411 0.3244 0.040 Uiso 1 1 calc R . . C23 C 0.2798(5) 1.0211(7) 0.3982(5) 0.0242(19) Uani 1 1 d . . . H19 H 0.3222 1.0506 0.4400 0.029 Uiso 1 1 calc R . . C24 C 0.2527(5) 0.9265(7) 0.4047(5) 0.0239(19) Uani 1 1 d . . . H20 H 0.2768 0.8905 0.4515 0.029 Uiso 1 1 calc R . . C25 C 0.2482(5) 0.6831(6) 0.3934(6) 0.0215(19) Uani 1 1 d . . . C26 C 0.3011(5) 0.7006(8) 0.3640(6) 0.027(2) Uani 1 1 d . . . H21 H 0.2891 0.7471 0.3230 0.032 Uiso 1 1 calc R . . C27 C 0.3704(5) 0.6496(7) 0.3951(6) 0.025(2) Uani 1 1 d . . . H22 H 0.4062 0.6633 0.3758 0.031 Uiso 1 1 calc R . . C28 C 0.3888(5) 0.5807(7) 0.4524(6) 0.029(2) Uani 1 1 d . . . H23 H 0.4366 0.5462 0.4724 0.034 Uiso 1 1 calc R . . C29 C 0.3366(5) 0.5604(7) 0.4820(6) 0.030(2) Uani 1 1 d . . . H24 H 0.3489 0.5126 0.5224 0.035 Uiso 1 1 calc R . . C30 C 0.2668(5) 0.6112(7) 0.4515(5) 0.0217(18) Uani 1 1 d . . . H25 H 0.2310 0.5966 0.4707 0.026 Uiso 1 1 calc R . . C31 C 0.1296(4) 0.7488(7) 0.4299(5) 0.0215(18) Uani 1 1 d . . . C32 C 0.1690(5) 0.7991(7) 0.4984(5) 0.0225(18) Uani 1 1 d . . . H26 H 0.2142 0.8363 0.5077 0.027 Uiso 1 1 calc R . . C33 C 0.1433(6) 0.7958(8) 0.5538(6) 0.027(2) Uani 1 1 d . . . H27 H 0.1706 0.8320 0.6001 0.033 Uiso 1 1 calc R . . C34 C 0.0803(5) 0.7422(7) 0.5431(5) 0.026(2) Uani 1 1 d . . . H28 H 0.0629 0.7415 0.5811 0.032 Uiso 1 1 calc R . . C35 C 0.0409(5) 0.6877(7) 0.4758(6) 0.024(2) Uani 1 1 d . . . H29 H -0.0029 0.6490 0.4691 0.029 Uiso 1 1 calc R . . C36 C 0.0636(5) 0.6881(6) 0.4181(5) 0.0209(19) Uani 1 1 d . . . Si1 Si 0.01545(13) 0.61152(19) 0.32691(14) 0.0210(5) Uani 1 1 d . . . C37 C -0.0879(5) 0.5971(8) 0.3070(6) 0.030(2) Uani 1 1 d . . . H30 H -0.0911 0.5578 0.3481 0.045 Uiso 1 1 calc R . . H31 H -0.1158 0.5603 0.2590 0.045 Uiso 1 1 calc R . . H32 H -0.1105 0.6658 0.3036 0.045 Uiso 1 1 calc R . . C38 C 0.0571(5) 0.4749(6) 0.3518(5) 0.0217(18) Uani 1 1 d . . . C39 C 0.0643(5) 0.4181(7) 0.4144(5) 0.027(2) Uani 1 1 d . . . H33 H 0.0469 0.4473 0.4482 0.032 Uiso 1 1 calc R . . C40 C 0.0963(6) 0.3198(7) 0.4292(6) 0.028(2) Uani 1 1 d . . . H34 H 0.1005 0.2824 0.4724 0.034 Uiso 1 1 calc R . . C41 C 0.1220(5) 0.2769(7) 0.3800(5) 0.028(2) Uani 1 1 d . . . H35 H 0.1454 0.2107 0.3904 0.034 Uiso 1 1 calc R . . C42 C 0.1137(5) 0.3300(7) 0.3162(6) 0.028(2) Uani 1 1 d . . . H36 H 0.1301 0.2991 0.2822 0.033 Uiso 1 1 calc R . . C43 C 0.0812(4) 0.4290(7) 0.3008(5) 0.0206(18) Uani 1 1 d . . . P3 P 0.06664(12) 0.50499(17) 0.21783(13) 0.0200(5) Uani 1 1 d . . . C44 C -0.0202(5) 0.4470(7) 0.1442(5) 0.025(2) Uani 1 1 d . . . C45 C -0.0689(5) 0.3857(8) 0.1617(6) 0.031(2) Uani 1 1 d . . . H37 H -0.0550 0.3679 0.2130 0.037 Uiso 1 1 calc R . . C46 C -0.1369(5) 0.3508(8) 0.1053(7) 0.035(2) Uani 1 1 d . . . H38 H -0.1701 0.3115 0.1187 0.042 Uiso 1 1 calc R . . C47 C -0.1578(5) 0.3714(8) 0.0307(6) 0.036(2) Uani 1 1 d . . . H39 H -0.2040 0.3444 -0.0076 0.044 Uiso 1 1 calc R . . C48 C -0.1104(6) 0.4325(9) 0.0115(6) 0.038(3) Uani 1 1 d . . . H40 H -0.1244 0.4485 -0.0401 0.046 Uiso 1 1 calc R . . C49 C -0.0427(5) 0.4698(8) 0.0682(6) 0.032(2) Uani 1 1 d . . . H41 H -0.0108 0.5120 0.0547 0.038 Uiso 1 1 calc R . . C50 C 0.1422(5) 0.4558(6) 0.1958(6) 0.0250(19) Uani 1 1 d . . . C51 C 0.1311(6) 0.3833(9) 0.1399(7) 0.044(3) Uani 1 1 d . . . H42 H 0.0814 0.3574 0.1090 0.053 Uiso 1 1 calc R . . C52 C 0.1941(7) 0.3480(11) 0.1293(8) 0.057(4) Uani 1 1 d . . . H43 H 0.1868 0.2987 0.0909 0.069 Uiso 1 1 calc R . . C53 C 0.2665(6) 0.3856(9) 0.1753(8) 0.046(3) Uani 1 1 d . . . H44 H 0.3090 0.3620 0.1684 0.056 Uiso 1 1 calc R . . C54 C 0.2769(6) 0.4571(8) 0.2311(8) 0.044(3) Uani 1 1 d . . . H45 H 0.3267 0.4817 0.2629 0.053 Uiso 1 1 calc R . . C55 C 0.2162(5) 0.4928(8) 0.2410(6) 0.030(2) Uani 1 1 d . . . H46 H 0.2242 0.5432 0.2789 0.037 Uiso 1 1 calc R . . 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 Pt1 0.0139(2) 0.0192(2) 0.0224(2) 0.00077(11) 0.01103(16) -0.00001(12) P1 0.0140(10) 0.0216(12) 0.0233(12) 0.0005(8) 0.0111(9) 0.0002(9) C1 0.017(4) 0.021(5) 0.027(5) 0.003(3) 0.011(4) -0.004(3) C2 0.020(4) 0.035(5) 0.025(5) 0.004(4) 0.009(4) 0.002(4) C3 0.027(5) 0.053(7) 0.025(6) 0.009(5) 0.011(4) 0.012(5) C4 0.032(5) 0.064(8) 0.030(6) 0.009(5) 0.015(5) 0.002(5) C5 0.020(5) 0.048(7) 0.032(6) 0.000(4) 0.011(4) -0.002(4) C6 0.017(4) 0.042(5) 0.024(5) -0.002(4) 0.014(4) 0.001(4) C7 0.014(4) 0.031(5) 0.022(5) 0.000(4) 0.012(3) 0.002(4) C8 0.021(4) 0.037(5) 0.033(6) -0.010(4) 0.011(4) 0.000(4) C9 0.025(5) 0.036(6) 0.038(6) -0.003(4) 0.017(4) 0.001(4) C10 0.014(4) 0.043(6) 0.048(7) 0.016(5) 0.016(5) 0.005(4) C11 0.029(5) 0.023(5) 0.070(8) -0.011(5) 0.020(5) -0.008(4) C12 0.023(5) 0.026(5) 0.043(7) -0.008(4) 0.016(5) -0.005(4) C13 0.012(4) 0.026(5) 0.031(5) -0.004(4) 0.010(4) 0.001(3) C14 0.015(4) 0.026(5) 0.038(6) 0.002(4) 0.013(4) 0.001(4) C15 0.022(5) 0.049(6) 0.025(5) -0.006(4) 0.008(4) 0.005(4) C16 0.023(5) 0.038(6) 0.061(8) -0.013(5) 0.023(5) -0.005(5) C17 0.034(5) 0.035(6) 0.057(8) -0.005(5) 0.032(5) 0.001(5) C18 0.023(4) 0.027(5) 0.037(6) 0.000(4) 0.020(4) 0.004(4) P2 0.0142(10) 0.0183(11) 0.0249(13) 0.0003(8) 0.0121(9) 0.0010(9) C19 0.020(4) 0.025(4) 0.029(5) -0.005(3) 0.021(4) -0.003(4) C20 0.014(4) 0.034(5) 0.028(5) 0.010(4) 0.009(4) -0.007(4) C21 0.028(5) 0.032(5) 0.039(6) 0.012(4) 0.005(4) -0.006(4) C22 0.028(5) 0.018(4) 0.052(7) 0.007(4) 0.017(5) -0.010(4) C23 0.018(4) 0.021(4) 0.030(5) -0.008(4) 0.008(4) -0.004(4) C24 0.021(4) 0.028(5) 0.025(5) 0.001(4) 0.012(4) -0.004(4) C25 0.014(4) 0.022(5) 0.032(6) -0.003(3) 0.014(4) 0.000(3) C26 0.028(5) 0.031(5) 0.024(5) 0.001(4) 0.014(4) -0.002(4) C27 0.013(4) 0.027(5) 0.040(6) -0.004(4) 0.016(4) -0.001(4) C28 0.016(4) 0.027(5) 0.039(6) -0.002(4) 0.008(4) 0.002(4) C29 0.028(5) 0.024(5) 0.034(6) 0.000(4) 0.012(4) -0.001(4) C30 0.015(4) 0.023(4) 0.028(5) 0.003(3) 0.010(4) -0.001(4) C31 0.012(4) 0.024(5) 0.031(5) 0.007(4) 0.012(4) 0.007(4) C32 0.020(4) 0.031(5) 0.019(5) 0.003(4) 0.011(4) 0.006(4) C33 0.030(5) 0.031(5) 0.026(5) -0.002(4) 0.016(4) 0.000(4) C34 0.033(5) 0.031(5) 0.025(5) 0.003(4) 0.022(4) 0.005(4) C35 0.022(4) 0.022(4) 0.036(6) 0.004(4) 0.020(4) 0.005(4) C36 0.015(4) 0.019(4) 0.030(5) 0.005(3) 0.011(4) 0.007(3) Si1 0.0176(11) 0.0246(12) 0.0242(14) 0.0020(9) 0.0125(10) 0.0015(10) C37 0.021(4) 0.044(6) 0.032(6) 0.003(4) 0.018(4) -0.001(4) C38 0.017(4) 0.018(4) 0.034(5) 0.003(3) 0.014(4) -0.003(3) C39 0.021(4) 0.035(5) 0.025(5) 0.002(4) 0.012(4) -0.002(4) C40 0.024(5) 0.030(5) 0.027(6) 0.006(4) 0.008(4) -0.004(4) C41 0.024(4) 0.023(5) 0.030(6) 0.000(4) 0.005(4) 0.002(4) C42 0.019(4) 0.031(5) 0.029(6) 0.005(4) 0.007(4) 0.004(4) C43 0.010(3) 0.021(4) 0.034(5) -0.001(3) 0.013(4) 0.001(3) P3 0.0171(10) 0.0213(11) 0.0274(13) -0.0018(9) 0.0150(9) -0.0005(9) C44 0.016(4) 0.024(5) 0.036(6) 0.001(4) 0.012(4) 0.008(4) C45 0.027(5) 0.031(5) 0.028(6) 0.005(4) 0.005(4) -0.002(4) C46 0.016(4) 0.034(5) 0.050(7) -0.002(5) 0.011(5) -0.006(4) C47 0.018(4) 0.041(6) 0.044(7) -0.013(5) 0.008(4) 0.001(4) C48 0.030(5) 0.055(7) 0.030(6) -0.014(5) 0.013(4) 0.000(5) C49 0.025(5) 0.042(6) 0.031(6) -0.009(4) 0.015(4) -0.006(4) C50 0.024(4) 0.016(4) 0.038(6) 0.001(4) 0.017(4) 0.002(4) C51 0.021(5) 0.050(7) 0.056(8) -0.021(6) 0.014(5) 0.001(5) C52 0.039(7) 0.069(8) 0.061(9) -0.037(7) 0.021(6) 0.004(6) C53 0.030(5) 0.036(6) 0.077(9) -0.011(6) 0.027(6) 0.000(5) C54 0.023(5) 0.028(6) 0.088(10) -0.004(5) 0.031(6) 0.000(4) C55 0.018(4) 0.031(5) 0.050(7) -0.014(4) 0.022(4) -0.007(4) _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. ; 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 Pt1 P3 2.280(2) . ? Pt1 P2 2.301(2) . ? Pt1 P1 2.317(2) . ? Pt1 Si1 2.370(2) . ? P1 C7 1.830(8) . ? P1 C13 1.836(9) . ? P1 C1 1.840(10) . ? C1 C6 1.408(12) . ? C1 C2 1.409(12) . ? C2 C3 1.393(13) . ? C3 C4 1.399(14) . ? C4 C5 1.387(15) . ? C5 C6 1.375(15) . ? C7 C12 1.382(13) . ? C7 C8 1.411(12) . ? C8 C9 1.382(13) . ? C9 C10 1.397(15) . ? C10 C11 1.348(15) . ? C11 C12 1.405(14) . ? C13 C14 1.399(13) . ? C13 C18 1.410(13) . ? C14 C15 1.398(13) . ? C15 C16 1.352(15) . ? C16 C17 1.383(16) . ? C17 C18 1.400(14) . ? P2 C25 1.827(9) . ? P2 C31 1.840(9) . ? P2 C19 1.849(9) . ? C19 C20 1.368(13) . ? C19 C24 1.408(12) . ? C20 C21 1.388(13) . ? C21 C22 1.386(14) . ? C22 C23 1.398(14) . ? C23 C24 1.361(12) . ? C25 C30 1.391(12) . ? C25 C26 1.410(13) . ? C26 C27 1.383(13) . ? C27 C28 1.354(14) . ? C28 C29 1.407(13) . ? C29 C30 1.389(12) . ? C31 C32 1.383(13) . ? C31 C36 1.439(12) . ? C32 C33 1.391(12) . ? C33 C34 1.345(13) . ? C34 C35 1.393(14) . ? C35 C36 1.391(13) . ? C36 Si1 1.895(10) . ? Si1 C37 1.891(9) . ? Si1 C38 1.915(9) . ? C38 C39 1.388(12) . ? C38 C43 1.415(12) . ? C39 C40 1.388(13) . ? C40 C41 1.391(14) . ? C41 C42 1.375(14) . ? C42 C43 1.400(12) . ? C43 P3 1.818(9) . ? P3 C50 1.830(9) . ? P3 C44 1.833(9) . ? C44 C49 1.392(14) . ? C44 C45 1.395(13) . ? C45 C46 1.377(13) . ? C46 C47 1.366(16) . ? C47 C48 1.391(15) . ? C48 C49 1.386(14) . ? C50 C51 1.387(14) . ? C50 C55 1.406(13) . ? C51 C52 1.413(15) . ? C52 C53 1.388(16) . ? C53 C54 1.379(16) . ? C54 C55 1.366(13) . ? 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 P3 Pt1 P2 120.65(8) . . ? P3 Pt1 P1 122.85(8) . . ? P2 Pt1 P1 116.41(8) . . ? P3 Pt1 Si1 82.62(8) . . ? P2 Pt1 Si1 84.15(8) . . ? P1 Pt1 Si1 100.45(8) . . ? C7 P1 C13 101.8(4) . . ? C7 P1 C1 100.1(4) . . ? C13 P1 C1 102.0(4) . . ? C7 P1 Pt1 118.7(3) . . ? C13 P1 Pt1 113.4(3) . . ? C1 P1 Pt1 118.2(3) . . ? C6 C1 C2 118.4(9) . . ? C6 C1 P1 120.5(7) . . ? C2 C1 P1 121.0(7) . . ? C3 C2 C1 120.8(9) . . ? C2 C3 C4 119.8(9) . . ? C5 C4 C3 119.2(10) . . ? C6 C5 C4 121.7(10) . . ? C5 C6 C1 120.0(9) . . ? C12 C7 C8 118.6(8) . . ? C12 C7 P1 117.5(6) . . ? C8 C7 P1 123.8(7) . . ? C9 C8 C7 120.7(9) . . ? C8 C9 C10 119.6(9) . . ? C11 C10 C9 119.9(9) . . ? C10 C11 C12 121.5(10) . . ? C7 C12 C11 119.6(9) . . ? C14 C13 C18 118.0(8) . . ? C14 C13 P1 116.9(7) . . ? C18 C13 P1 125.0(7) . . ? C15 C14 C13 120.6(9) . . ? C16 C15 C14 120.5(10) . . ? C15 C16 C17 121.0(10) . . ? C16 C17 C18 119.6(10) . . ? C17 C18 C13 120.3(9) . . ? C25 P2 C31 101.8(4) . . ? C25 P2 C19 98.5(4) . . ? C31 P2 C19 108.1(4) . . ? C25 P2 Pt1 116.6(3) . . ? C31 P2 Pt1 111.8(3) . . ? C19 P2 Pt1 118.1(3) . . ? C20 C19 C24 117.9(8) . . ? C20 C19 P2 119.8(7) . . ? C24 C19 P2 122.2(7) . . ? C19 C20 C21 121.2(9) . . ? C22 C21 C20 120.0(9) . . ? C21 C22 C23 119.6(8) . . ? C24 C23 C22 119.2(8) . . ? C23 C24 C19 122.0(9) . . ? C30 C25 C26 118.2(8) . . ? C30 C25 P2 122.1(7) . . ? C26 C25 P2 119.6(7) . . ? C27 C26 C25 119.8(9) . . ? C28 C27 C26 121.8(9) . . ? C27 C28 C29 119.6(8) . . ? C30 C29 C28 119.2(9) . . ? C29 C30 C25 121.3(8) . . ? C32 C31 C36 119.0(8) . . ? C32 C31 P2 125.2(7) . . ? C36 C31 P2 115.7(7) . . ? C31 C32 C33 120.7(9) . . ? C34 C33 C32 121.2(9) . . ? C33 C34 C35 119.4(8) . . ? C36 C35 C34 122.2(9) . . ? C35 C36 C31 117.3(9) . . ? C35 C36 Si1 124.6(7) . . ? C31 C36 Si1 118.0(7) . . ? C37 Si1 C36 106.5(4) . . ? C37 Si1 C38 104.9(4) . . ? C36 Si1 C38 105.3(4) . . ? C37 Si1 Pt1 127.0(3) . . ? C36 Si1 Pt1 106.9(3) . . ? C38 Si1 Pt1 104.5(3) . . ? C39 C38 C43 118.3(8) . . ? C39 C38 Si1 125.3(7) . . ? C43 C38 Si1 116.4(6) . . ? C40 C39 C38 122.0(9) . . ? C39 C40 C41 119.2(9) . . ? C42 C41 C40 120.3(9) . . ? C41 C42 C43 120.8(9) . . ? C42 C43 C38 119.5(9) . . ? C42 C43 P3 124.3(7) . . ? C38 C43 P3 116.2(6) . . ? C43 P3 C50 101.8(4) . . ? C43 P3 C44 102.2(4) . . ? C50 P3 C44 103.5(4) . . ? C43 P3 Pt1 109.6(3) . . ? C50 P3 Pt1 120.0(3) . . ? C44 P3 Pt1 117.4(3) . . ? C49 C44 C45 117.4(9) . . ? C49 C44 P3 120.3(7) . . ? C45 C44 P3 122.1(7) . . ? C46 C45 C44 120.6(10) . . ? C47 C46 C45 121.6(10) . . ? C46 C47 C48 119.1(9) . . ? C49 C48 C47 119.5(10) . . ? C48 C49 C44 121.7(9) . . ? C51 C50 C55 119.1(8) . . ? C51 C50 P3 124.4(7) . . ? C55 C50 P3 116.4(7) . . ? C50 C51 C52 119.7(10) . . ? C53 C52 C51 119.7(10) . . ? C54 C53 C52 120.1(10) . . ? C55 C54 C53 120.7(10) . . ? C54 C55 C50 120.7(9) . . ? _diffrn_measured_fraction_theta_max 0.970 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.970 _refine_diff_density_max 6.556 _refine_diff_density_min -5.749 _refine_diff_density_rms 0.302 #===END