#------------------------------------------------------------------------------ #$Date: 2019-05-18 05:06:48 +0300 (Sat, 18 May 2019) $ #$Revision: 215292 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700018.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7700018 loop_ _publ_author_name 'Zhu, Hongping' 'Chen, Yilin' 'Jiang, Wenjun' 'Li, Bin' 'Fu, Gang' 'Chen, Shimin' _publ_section_title ; Reaction of an N/Al FLP-Based Aluminum Hydride toward Alkyne: Deprotonated Alumination versus Hydroalumination with Regioselective cis-Addition Character ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C9DT00903E _journal_year 2019 _chemical_formula_sum 'C47 H58 Al N P2 Si2' _chemical_formula_weight 782.04 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-05-13 deposited with the CCDC. 2019-05-14 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.930(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.3543(14) _cell_length_b 17.4839(10) _cell_length_c 22.6998(19) _cell_measurement_reflns_used 2794 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 23.9540 _cell_measurement_theta_min 2.4870 _cell_volume 4451.7(7) _computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 173(2) _diffrn_detector_area_resol_mean 16.1903 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device_type 'Xcalibur, Sapphire3, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0515 _diffrn_reflns_av_unetI/netI 0.0866 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 21386 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.000 _diffrn_reflns_theta_min 2.157 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.204 _exptl_absorpt_correction_T_max 0.9604 _exptl_absorpt_correction_T_min 0.9452 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.167 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1672 _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.260 _exptl_crystal_size_min 0.200 _refine_diff_density_max 0.659 _refine_diff_density_min -0.425 _refine_diff_density_rms 0.054 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment constr. _refine_ls_matrix_type full _refine_ls_number_parameters 494 _refine_ls_number_reflns 10582 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.029 _refine_ls_R_factor_all 0.1181 _refine_ls_R_factor_gt 0.0700 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+0.8882P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1296 _refine_ls_wR_factor_ref 0.1461 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6821 _reflns_number_total 10582 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt00903e2.cif _cod_data_source_block cyl-180110 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_database_code 7700018 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.945 _shelx_estimated_absorpt_t_max 0.960 _shelx_res_file ; cyl-180110.res created by SHELXL-2014/7 TITL cyl-180110 in P2(1)/c CELL 0.71073 11.3543 17.4839 22.6998 90.000 98.930 90.000 ZERR 4.00 0.0014 0.0010 0.0019 0.000 0.009 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N AL Si P UNIT 188 232 4 4 8 8 temp -100 size 0.28 0.26 0.20 dfix 1.87 0.03 si1 c18 si1 c19 dfix 1.42 0.03 si1 h1 simu 0.01 0.01 2 c18 c19 delu 0.004 c18 > c19 omit 0 56 omit 0 1 2 omit 0 2 2 omit 0 2 0 omit -3 4 4 omit -1 6 1 free al1 c6 L.S. 6 BOND $H bond acta FMAP 2 PLAN 20 WGHT 0.050800 0.888200 FVAR 2.29266 P1 6 -0.021475 0.671697 -0.211714 11.00000 0.05261 0.03472 = 0.02847 0.00502 0.00007 -0.00079 P2 6 0.429475 0.784583 0.082423 11.00000 0.02613 0.04457 = 0.03865 -0.01467 0.00203 -0.00378 AL1 4 0.043696 0.738348 -0.005718 11.00000 0.02519 0.02407 = 0.03181 -0.00258 -0.00053 -0.00155 SI2 5 0.294271 0.637444 -0.005835 11.00000 0.02619 0.03401 = 0.03343 -0.00652 0.00166 -0.00094 H2 2 0.200745 0.590248 -0.035891 11.00000 0.02889 N1 3 -0.095218 0.695515 0.040663 11.00000 0.02491 0.02207 = 0.03376 -0.00199 0.00163 0.00114 C1 1 -0.030423 0.822751 0.031571 11.00000 0.02741 0.02472 = 0.03444 -0.00084 -0.00523 -0.00041 C2 1 -0.034683 0.901511 0.040978 11.00000 0.04608 0.02632 = 0.04130 0.00103 0.00122 0.00012 AFIX 43 H2A 2 0.018305 0.934132 0.024245 11.00000 -1.20000 AFIX 0 C3 1 -0.114101 0.932548 0.073977 11.00000 0.05187 0.02258 = 0.05321 -0.00666 -0.00270 0.00735 AFIX 43 H3A 2 -0.115584 0.986303 0.079920 11.00000 -1.20000 AFIX 0 C4 1 -0.191810 0.886254 0.098585 11.00000 0.04267 0.03566 = 0.05990 -0.01150 0.00909 0.01054 AFIX 43 H4A 2 -0.246708 0.908437 0.121223 11.00000 -1.20000 AFIX 0 C5 1 -0.190739 0.808216 0.090715 11.00000 0.03557 0.03258 = 0.05392 -0.00612 0.00978 0.00391 AFIX 43 H5A 2 -0.243581 0.776018 0.107936 11.00000 -1.20000 AFIX 0 C6 1 -0.109633 0.777805 0.056655 11.00000 0.02852 0.02349 = 0.03673 -0.00415 -0.00325 0.00273 C7 1 -0.052583 0.645325 0.096483 11.00000 0.02978 0.02704 = 0.03266 0.00172 0.00292 0.00304 C8 1 -0.156630 0.621341 0.128110 11.00000 0.03629 0.03420 = 0.03875 0.00163 0.01097 0.00218 AFIX 23 H8A 2 -0.127123 0.583784 0.159602 11.00000 -1.20000 H8B 2 -0.184951 0.666779 0.147853 11.00000 -1.20000 AFIX 0 C9 1 -0.261200 0.586525 0.087249 11.00000 0.03299 0.03606 = 0.04830 -0.00301 0.01329 -0.00252 AFIX 23 H9A 2 -0.236792 0.537126 0.071567 11.00000 -1.20000 H9B 2 -0.327058 0.576483 0.110122 11.00000 -1.20000 AFIX 0 C10 1 -0.304204 0.639708 0.035856 11.00000 0.02430 0.03535 = 0.05076 -0.00553 0.00789 -0.00348 AFIX 23 H10A 2 -0.338061 0.686144 0.051746 11.00000 -1.20000 H10B 2 -0.369153 0.614108 0.008829 11.00000 -1.20000 AFIX 0 C11 1 -0.207450 0.663936 -0.000330 11.00000 0.02518 0.02988 = 0.03818 -0.00438 -0.00005 -0.00231 C12 1 0.036813 0.690203 0.141187 11.00000 0.03605 0.03982 = 0.03451 -0.00193 0.00015 0.00002 AFIX 137 H12A 2 -0.003191 0.734397 0.155814 11.00000 -1.50000 H12B 2 0.102784 0.707870 0.121490 11.00000 -1.50000 H12C 2 0.067922 0.656995 0.174801 11.00000 -1.50000 AFIX 0 C13 1 0.012903 0.574718 0.077803 11.00000 0.03406 0.03081 = 0.04199 0.00316 0.00518 0.00704 AFIX 137 H13A 2 0.066211 0.590055 0.049842 11.00000 -1.50000 H13B 2 -0.045380 0.537636 0.058489 11.00000 -1.50000 H13C 2 0.059703 0.551367 0.113148 11.00000 -1.50000 AFIX 0 C14 1 -0.172048 0.595162 -0.036059 11.00000 0.03572 0.03380 = 0.04072 -0.00569 0.00582 -0.00843 AFIX 137 H14A 2 -0.228415 0.590218 -0.073201 11.00000 -1.50000 H14B 2 -0.173687 0.548436 -0.012354 11.00000 -1.50000 H14C 2 -0.091491 0.603018 -0.045382 11.00000 -1.50000 AFIX 0 C15 1 -0.257770 0.726107 -0.044753 11.00000 0.02719 0.04327 = 0.04507 0.00336 -0.00524 -0.00090 AFIX 137 H15A 2 -0.282931 0.770088 -0.023006 11.00000 -1.50000 H15B 2 -0.326418 0.705791 -0.071725 11.00000 -1.50000 H15C 2 -0.196159 0.742219 -0.067951 11.00000 -1.50000 AFIX 0 C16 1 0.021644 0.733868 -0.094567 11.00000 0.02975 0.03259 = 0.03381 0.00061 0.00134 -0.00500 C17 1 0.012985 0.671812 -0.129869 11.00000 0.03661 0.03341 = 0.02696 0.00698 0.00054 -0.00015 AFIX 43 H17A 2 0.025861 0.623521 -0.110771 11.00000 -1.20000 AFIX 0 SI1 5 0.025287 0.832749 -0.125956 11.00000 0.08765 0.03191 = 0.05708 0.00327 0.01317 -0.01421 H1 2 0.060808 0.884281 -0.076206 11.00000 0.08933 C18 1 0.142885 0.847509 -0.171082 11.00000 0.17162 0.08260 = 0.09135 0.01241 0.06118 -0.03692 AFIX 137 H18A 2 0.141336 0.900727 -0.184734 11.00000 -1.50000 H18B 2 0.130091 0.813277 -0.205672 11.00000 -1.50000 H18C 2 0.220445 0.836458 -0.147099 11.00000 -1.50000 AFIX 0 C19 1 -0.117176 0.864515 -0.164506 11.00000 0.12901 0.06014 = 0.31330 0.07862 -0.01497 0.03501 AFIX 137 H19A 2 -0.105109 0.905995 -0.191986 11.00000 -1.50000 H19B 2 -0.165959 0.883044 -0.135444 11.00000 -1.50000 H19C 2 -0.157887 0.821771 -0.187039 11.00000 -1.50000 AFIX 0 C20 1 0.095550 0.611305 -0.233182 11.00000 0.04680 0.03417 = 0.03250 0.00434 0.00497 -0.01063 C21 1 0.095291 0.598028 -0.294393 11.00000 0.06305 0.03527 = 0.03354 0.00088 0.00518 -0.00766 AFIX 43 H21A 2 0.031579 0.617058 -0.322696 11.00000 -1.20000 AFIX 0 C22 1 0.186122 0.557871 -0.313646 11.00000 0.07623 0.04057 = 0.03926 -0.00285 0.01998 -0.01419 AFIX 43 H22A 2 0.183332 0.548262 -0.355030 11.00000 -1.20000 AFIX 0 C23 1 0.281149 0.531368 -0.273740 11.00000 0.05597 0.04533 = 0.05915 0.00020 0.02788 -0.00812 AFIX 43 H23A 2 0.344256 0.504434 -0.287514 11.00000 -1.20000 AFIX 0 C24 1 0.283924 0.544273 -0.213544 11.00000 0.04752 0.06021 = 0.05330 0.00576 0.01126 -0.00146 AFIX 43 H24A 2 0.349322 0.526188 -0.185813 11.00000 -1.20000 AFIX 0 C25 1 0.191423 0.583651 -0.193209 11.00000 0.04570 0.05597 = 0.03702 0.00108 0.00699 -0.00649 AFIX 43 H25A 2 0.193835 0.591697 -0.151650 11.00000 -1.20000 AFIX 0 C26 1 -0.150394 0.606994 -0.216704 11.00000 0.04560 0.04258 = 0.02186 0.00107 -0.00481 0.00258 C27 1 -0.259142 0.640287 -0.210081 11.00000 0.05378 0.05220 = 0.04614 -0.00678 -0.00880 0.00979 AFIX 43 H27A 2 -0.264470 0.694365 -0.207385 11.00000 -1.20000 AFIX 0 C28 1 -0.359797 0.596193 -0.207337 11.00000 0.03594 0.07145 = 0.05911 -0.01103 -0.00840 0.00972 AFIX 43 H28A 2 -0.432752 0.620047 -0.202308 11.00000 -1.20000 AFIX 0 C29 1 -0.353796 0.518883 -0.211854 11.00000 0.03966 0.07148 = 0.03877 0.00120 -0.00591 -0.00738 AFIX 43 H29A 2 -0.422231 0.488509 -0.209380 11.00000 -1.20000 AFIX 0 C30 1 -0.248046 0.484495 -0.220050 11.00000 0.04842 0.04531 = 0.04820 -0.00129 -0.00099 -0.00263 AFIX 43 H30A 2 -0.244529 0.430515 -0.224227 11.00000 -1.20000 AFIX 0 C31 1 -0.146973 0.528261 -0.222220 11.00000 0.04034 0.04414 = 0.04092 -0.00004 0.00045 0.00443 AFIX 43 H31A 2 -0.074578 0.503909 -0.227553 11.00000 -1.20000 AFIX 0 C32 1 0.213337 0.717006 0.025105 11.00000 0.02726 0.02988 = 0.03194 0.00064 0.00315 -0.00206 C33 1 0.268304 0.773161 0.059187 11.00000 0.02550 0.03756 = 0.04274 -0.01097 0.00129 -0.00028 AFIX 43 H33A 2 0.218572 0.810929 0.072686 11.00000 -1.20000 AFIX 0 C34 1 0.385447 0.578251 0.052757 11.00000 0.03399 0.03864 = 0.04980 -0.00266 0.00029 0.00219 AFIX 137 H34A 2 0.336097 0.562336 0.082376 11.00000 -1.50000 H34B 2 0.453102 0.608453 0.072333 11.00000 -1.50000 H34C 2 0.415010 0.532888 0.034325 11.00000 -1.50000 AFIX 0 C35 1 0.384174 0.671859 -0.062584 11.00000 0.04257 0.06477 = 0.03724 -0.00652 0.00750 -0.00547 AFIX 137 H35A 2 0.332528 0.699809 -0.093964 11.00000 -1.50000 H35B 2 0.419836 0.628000 -0.080117 11.00000 -1.50000 H35C 2 0.447444 0.705867 -0.043519 11.00000 -1.50000 AFIX 0 C36 1 0.447612 0.754989 0.161017 11.00000 0.03246 0.02856 = 0.04302 -0.00694 -0.00056 -0.00126 C37 1 0.543232 0.708128 0.182560 11.00000 0.04169 0.04456 = 0.06189 -0.01008 -0.00709 0.00691 AFIX 43 H37A 2 0.598876 0.694057 0.157249 11.00000 -1.20000 AFIX 0 C38 1 0.558088 0.681604 0.241082 11.00000 0.07420 0.04632 = 0.07929 0.00468 -0.02036 0.00536 AFIX 43 H38A 2 0.622967 0.648724 0.255196 11.00000 -1.20000 AFIX 0 C39 1 0.480083 0.702496 0.278375 11.00000 0.11131 0.04677 = 0.05615 0.01113 -0.00029 -0.01883 AFIX 43 H39A 2 0.491488 0.684913 0.318456 11.00000 -1.20000 AFIX 0 C40 1 0.385052 0.749042 0.257694 11.00000 0.10129 0.05119 = 0.05456 0.00288 0.02736 -0.00372 AFIX 43 H40A 2 0.330516 0.763598 0.283453 11.00000 -1.20000 AFIX 0 C41 1 0.368993 0.774528 0.199655 11.00000 0.05375 0.03976 = 0.05500 -0.00229 0.01469 0.00702 AFIX 43 H41A 2 0.302551 0.806233 0.185708 11.00000 -1.20000 AFIX 0 C42 1 0.435836 0.888973 0.087708 11.00000 0.03072 0.04651 = 0.03209 -0.00460 0.00476 -0.00803 C43 1 0.370531 0.933146 0.042847 11.00000 0.07227 0.06004 = 0.04639 0.00711 -0.02044 -0.02328 AFIX 43 H43A 2 0.318371 0.908616 0.011775 11.00000 -1.20000 AFIX 0 C44 1 0.380364 1.011504 0.042840 11.00000 0.09604 0.06290 = 0.06740 0.02219 -0.03216 -0.01670 AFIX 43 H44A 2 0.334172 1.040592 0.012262 11.00000 -1.20000 AFIX 0 C45 1 0.456792 1.047953 0.086915 11.00000 0.07749 0.04392 = 0.05965 0.00553 -0.00366 -0.01402 AFIX 43 H45A 2 0.464223 1.102066 0.086571 11.00000 -1.20000 AFIX 0 C46 1 0.521849 1.006066 0.131109 11.00000 0.04840 0.04492 = 0.04137 -0.00723 -0.00022 -0.00815 AFIX 43 H46A 2 0.574745 1.031169 0.161569 11.00000 -1.20000 AFIX 0 C47 1 0.511366 0.927185 0.131909 11.00000 0.03302 0.04493 = 0.03108 -0.00516 0.00128 -0.00255 AFIX 43 H47A 2 0.556639 0.898814 0.163236 11.00000 -1.20000 AFIX 0 HKLF 4 REM cyl-180110 in P2(1)/c REM R1 = 0.0700 for 6821 Fo > 4sig(Fo) and 0.1181 for all 10582 data REM 494 parameters refined using 3 restraints END WGHT 0.0505 0.9224 REM Highest difference peak 0.659, deepest hole -0.425, 1-sigma level 0.054 Q1 1 0.0640 0.8105 -0.1595 11.00000 0.05 0.66 Q2 1 0.1836 0.8656 -0.1031 11.00000 0.05 0.43 Q3 1 0.1758 0.8627 -0.1252 11.00000 0.05 0.34 Q4 1 0.0264 0.7773 -0.1117 11.00000 0.05 0.30 Q5 1 0.2737 0.6975 0.0035 11.00000 0.05 0.29 Q6 1 0.0368 0.6362 -0.2274 11.00000 0.05 0.28 Q7 1 0.1328 0.7195 0.0183 11.00000 0.05 0.28 Q8 1 0.0569 0.7216 -0.0432 11.00000 0.05 0.27 Q9 1 0.0268 0.7978 0.0069 11.00000 0.05 0.27 Q10 1 0.4250 0.8416 0.0912 11.00000 0.05 0.27 Q11 1 0.3568 0.6192 0.0280 11.00000 0.05 0.26 Q12 1 -0.0002 0.7203 -0.2298 11.00000 0.05 0.26 Q13 1 -0.1040 0.7352 0.0534 11.00000 0.05 0.25 Q14 1 -0.0771 0.6189 -0.2092 11.00000 0.05 0.25 Q15 1 0.2438 0.6751 0.0175 11.00000 0.05 0.25 Q16 1 -0.1490 0.8506 -0.1785 11.00000 0.05 0.22 Q17 1 -0.0244 0.8821 -0.0970 11.00000 0.05 0.22 Q18 1 0.2278 0.7454 0.0110 11.00000 0.05 0.22 Q19 1 0.3359 0.6556 -0.0316 11.00000 0.05 0.22 Q20 1 -0.0235 0.8627 0.0482 11.00000 0.05 0.22 ; _shelx_res_checksum 32793 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp P1 P -0.02148(8) 0.67170(4) -0.21171(3) 0.0393(2) Uani 1 1 d . . P2 P 0.42948(7) 0.78458(4) 0.08242(4) 0.03677(19) Uani 1 1 d . . Al1 Al 0.04370(7) 0.73835(4) -0.00572(4) 0.02755(19) Uani 1 1 d . . Si2 Si 0.29427(7) 0.63744(4) -0.00583(4) 0.03153(18) Uani 1 1 d . . H2 H 0.201(2) 0.5902(13) -0.0359(11) 0.029(7) Uiso 1 1 d . . N1 N -0.09522(18) 0.69551(11) 0.04066(10) 0.0272(5) Uani 1 1 d . . C1 C -0.0304(2) 0.82275(14) 0.03157(12) 0.0299(6) Uani 1 1 d . . C2 C -0.0347(3) 0.90151(15) 0.04098(13) 0.0385(7) Uani 1 1 d . . H2A H 0.0183 0.9341 0.0242 0.046 Uiso 1 1 calc R U C3 C -0.1141(3) 0.93255(15) 0.07398(14) 0.0437(8) Uani 1 1 d . . H3A H -0.1156 0.9863 0.0799 0.052 Uiso 1 1 calc R U C4 C -0.1918(3) 0.88625(16) 0.09858(15) 0.0460(8) Uani 1 1 d . . H4A H -0.2467 0.9084 0.1212 0.055 Uiso 1 1 calc R U C5 C -0.1907(3) 0.80822(15) 0.09072(14) 0.0404(7) Uani 1 1 d . . H5A H -0.2436 0.7760 0.1079 0.048 Uiso 1 1 calc R U C6 C -0.1096(2) 0.77781(13) 0.05665(12) 0.0305(6) Uani 1 1 d . . C7 C -0.0526(2) 0.64532(14) 0.09648(12) 0.0300(6) Uani 1 1 d . . C8 C -0.1566(2) 0.62134(15) 0.12811(13) 0.0359(7) Uani 1 1 d . . H8A H -0.1271 0.5838 0.1596 0.043 Uiso 1 1 calc R U H8B H -0.1850 0.6668 0.1479 0.043 Uiso 1 1 calc R U C9 C -0.2612(3) 0.58653(15) 0.08725(13) 0.0384(7) Uani 1 1 d . . H9A H -0.2368 0.5371 0.0716 0.046 Uiso 1 1 calc R U H9B H -0.3271 0.5765 0.1101 0.046 Uiso 1 1 calc R U C10 C -0.3042(2) 0.63971(15) 0.03586(13) 0.0366(7) Uani 1 1 d . . H10A H -0.3381 0.6861 0.0517 0.044 Uiso 1 1 calc R U H10B H -0.3692 0.6141 0.0088 0.044 Uiso 1 1 calc R U C11 C -0.2074(2) 0.66394(14) -0.00033(12) 0.0316(6) Uani 1 1 d . . C12 C 0.0368(3) 0.69020(16) 0.14119(13) 0.0374(7) Uani 1 1 d . . H12A H -0.0032 0.7344 0.1558 0.056 Uiso 1 1 calc R U H12B H 0.1028 0.7079 0.1215 0.056 Uiso 1 1 calc R U H12C H 0.0679 0.6570 0.1748 0.056 Uiso 1 1 calc R U C13 C 0.0129(2) 0.57472(14) 0.07780(13) 0.0357(7) Uani 1 1 d . . H13A H 0.0662 0.5901 0.0498 0.054 Uiso 1 1 calc R U H13B H -0.0454 0.5376 0.0585 0.054 Uiso 1 1 calc R U H13C H 0.0597 0.5514 0.1131 0.054 Uiso 1 1 calc R U C14 C -0.1720(3) 0.59516(14) -0.03606(13) 0.0368(7) Uani 1 1 d . . H14A H -0.2284 0.5902 -0.0732 0.055 Uiso 1 1 calc R U H14B H -0.1737 0.5484 -0.0124 0.055 Uiso 1 1 calc R U H14C H -0.0915 0.6030 -0.0454 0.055 Uiso 1 1 calc R U C15 C -0.2578(2) 0.72611(15) -0.04475(13) 0.0397(7) Uani 1 1 d . . H15A H -0.2829 0.7701 -0.0230 0.059 Uiso 1 1 calc R U H15B H -0.3264 0.7058 -0.0717 0.059 Uiso 1 1 calc R U H15C H -0.1962 0.7422 -0.0680 0.059 Uiso 1 1 calc R U C16 C 0.0216(2) 0.73387(14) -0.09457(12) 0.0324(6) Uani 1 1 d . . C17 C 0.0130(2) 0.67181(15) -0.12987(12) 0.0328(6) Uani 1 1 d . . H17A H 0.0259 0.6235 -0.1108 0.039 Uiso 1 1 calc R U Si1 Si 0.02529(10) 0.83275(5) -0.12596(5) 0.0587(3) Uani 1 1 d D . H1 H 0.061(3) 0.8843(17) -0.0762(13) 0.089(12) Uiso 1 1 d D . C18 C 0.1429(5) 0.8475(2) -0.1711(2) 0.1109(19) Uani 1 1 d D . H18A H 0.1413 0.9007 -0.1847 0.166 Uiso 1 1 calc R U H18B H 0.1301 0.8133 -0.2057 0.166 Uiso 1 1 calc R U H18C H 0.2204 0.8365 -0.1471 0.166 Uiso 1 1 calc R U C19 C -0.1172(5) 0.8645(3) -0.1645(3) 0.173(3) Uani 1 1 d D . H19A H -0.1051 0.9060 -0.1920 0.259 Uiso 1 1 calc R U H19B H -0.1660 0.8830 -0.1354 0.259 Uiso 1 1 calc R U H19C H -0.1579 0.8218 -0.1870 0.259 Uiso 1 1 calc R U C20 C 0.0956(3) 0.61131(15) -0.23318(13) 0.0380(7) Uani 1 1 d . . C21 C 0.0953(3) 0.59803(16) -0.29439(13) 0.0442(8) Uani 1 1 d . . H21A H 0.0316 0.6171 -0.3227 0.053 Uiso 1 1 calc R U C22 C 0.1861(3) 0.55787(17) -0.31365(15) 0.0509(9) Uani 1 1 d . . H22A H 0.1833 0.5483 -0.3550 0.061 Uiso 1 1 calc R U C23 C 0.2811(3) 0.53137(18) -0.27374(16) 0.0515(9) Uani 1 1 d . . H23A H 0.3443 0.5044 -0.2875 0.062 Uiso 1 1 calc R U C24 C 0.2839(3) 0.54427(18) -0.21354(16) 0.0533(9) Uani 1 1 d . . H24A H 0.3493 0.5262 -0.1858 0.064 Uiso 1 1 calc R U C25 C 0.1914(3) 0.58365(17) -0.19321(14) 0.0462(8) Uani 1 1 d . . H25A H 0.1938 0.5917 -0.1516 0.055 Uiso 1 1 calc R U C26 C -0.1504(3) 0.60699(16) -0.21670(12) 0.0377(7) Uani 1 1 d . . C27 C -0.2591(3) 0.64029(19) -0.21008(15) 0.0525(8) Uani 1 1 d . . H27A H -0.2645 0.6944 -0.2074 0.063 Uiso 1 1 calc R U C28 C -0.3598(3) 0.5962(2) -0.20734(16) 0.0572(9) Uani 1 1 d . . H28A H -0.4328 0.6200 -0.2023 0.069 Uiso 1 1 calc R U C29 C -0.3538(3) 0.5189(2) -0.21185(14) 0.0512(8) Uani 1 1 d . . H29A H -0.4222 0.4885 -0.2094 0.061 Uiso 1 1 calc R U C30 C -0.2480(3) 0.48450(18) -0.22005(14) 0.0482(8) Uani 1 1 d . . H30A H -0.2445 0.4305 -0.2242 0.058 Uiso 1 1 calc R U C31 C -0.1470(3) 0.52826(16) -0.22222(13) 0.0424(7) Uani 1 1 d . . H31A H -0.0746 0.5039 -0.2276 0.051 Uiso 1 1 calc R U C32 C 0.2133(2) 0.71701(14) 0.02510(12) 0.0298(6) Uani 1 1 d . . C33 C 0.2683(2) 0.77316(15) 0.05919(13) 0.0357(7) Uani 1 1 d . . H33A H 0.2186 0.8109 0.0727 0.043 Uiso 1 1 calc R U C34 C 0.3854(3) 0.57825(16) 0.05276(14) 0.0415(7) Uani 1 1 d . . H34A H 0.3361 0.5623 0.0824 0.062 Uiso 1 1 calc R U H34B H 0.4531 0.6085 0.0723 0.062 Uiso 1 1 calc R U H34C H 0.4150 0.5329 0.0343 0.062 Uiso 1 1 calc R U C35 C 0.3842(3) 0.67186(18) -0.06258(14) 0.0481(8) Uani 1 1 d . . H35A H 0.3325 0.6998 -0.0940 0.072 Uiso 1 1 calc R U H35B H 0.4198 0.6280 -0.0801 0.072 Uiso 1 1 calc R U H35C H 0.4474 0.7059 -0.0435 0.072 Uiso 1 1 calc R U C36 C 0.4476(3) 0.75499(14) 0.16102(13) 0.0354(7) Uani 1 1 d . . C37 C 0.5432(3) 0.70813(17) 0.18256(16) 0.0510(9) Uani 1 1 d . . H37A H 0.5989 0.6941 0.1572 0.061 Uiso 1 1 calc R U C38 C 0.5581(4) 0.6816(2) 0.2411(2) 0.0700(12) Uani 1 1 d . . H38A H 0.6230 0.6487 0.2552 0.084 Uiso 1 1 calc R U C39 C 0.4801(4) 0.7025(2) 0.27838(18) 0.0728(12) Uani 1 1 d . . H39A H 0.4915 0.6849 0.3185 0.087 Uiso 1 1 calc R U C40 C 0.3851(4) 0.7490(2) 0.25769(18) 0.0674(11) Uani 1 1 d . . H40A H 0.3305 0.7636 0.2835 0.081 Uiso 1 1 calc R U C41 C 0.3690(3) 0.77453(16) 0.19966(15) 0.0488(8) Uani 1 1 d . . H41A H 0.3026 0.8062 0.1857 0.059 Uiso 1 1 calc R U C42 C 0.4358(2) 0.88897(16) 0.08771(13) 0.0364(7) Uani 1 1 d . . C43 C 0.3705(3) 0.93315(19) 0.04285(16) 0.0627(10) Uani 1 1 d . . H43A H 0.3184 0.9086 0.0118 0.075 Uiso 1 1 calc R U C44 C 0.3804(4) 1.0115(2) 0.04284(18) 0.0802(13) Uani 1 1 d . . H44A H 0.3342 1.0406 0.0123 0.096 Uiso 1 1 calc R U C45 C 0.4568(3) 1.04795(19) 0.08692(17) 0.0619(10) Uani 1 1 d . . H45A H 0.4642 1.1021 0.0866 0.074 Uiso 1 1 calc R U C46 C 0.5218(3) 1.00607(17) 0.13111(14) 0.0457(8) Uani 1 1 d . . H46A H 0.5747 1.0312 0.1616 0.055 Uiso 1 1 calc R U C47 C 0.5114(2) 0.92719(16) 0.13191(13) 0.0367(7) Uani 1 1 d . . H47A H 0.5566 0.8988 0.1632 0.044 Uiso 1 1 calc R U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P1 0.0526(5) 0.0347(4) 0.0285(4) 0.0050(3) 0.0001(3) -0.0008(4) P2 0.0261(4) 0.0446(4) 0.0386(4) -0.0147(4) 0.0020(3) -0.0038(3) Al1 0.0252(4) 0.0241(4) 0.0318(4) -0.0026(3) -0.0005(3) -0.0015(3) Si2 0.0262(4) 0.0340(4) 0.0334(4) -0.0065(3) 0.0017(3) -0.0009(3) N1 0.0249(12) 0.0221(10) 0.0338(13) -0.0020(9) 0.0016(10) 0.0011(9) C1 0.0274(14) 0.0247(13) 0.0344(15) -0.0008(11) -0.0052(12) -0.0004(11) C2 0.0461(18) 0.0263(14) 0.0413(17) 0.0010(13) 0.0012(14) 0.0001(13) C3 0.052(2) 0.0226(14) 0.053(2) -0.0067(13) -0.0027(16) 0.0073(13) C4 0.0427(19) 0.0357(16) 0.060(2) -0.0115(15) 0.0091(16) 0.0105(14) C5 0.0356(17) 0.0326(15) 0.054(2) -0.0061(14) 0.0098(14) 0.0039(13) C6 0.0285(14) 0.0235(13) 0.0367(15) -0.0041(12) -0.0033(12) 0.0027(11) C7 0.0298(15) 0.0270(13) 0.0327(15) 0.0017(11) 0.0029(12) 0.0030(11) C8 0.0363(16) 0.0342(15) 0.0387(17) 0.0016(13) 0.0110(13) 0.0022(12) C9 0.0330(16) 0.0361(15) 0.0483(19) -0.0030(14) 0.0133(14) -0.0025(13) C10 0.0243(14) 0.0353(14) 0.0508(19) -0.0055(14) 0.0079(13) -0.0035(12) C11 0.0252(14) 0.0299(13) 0.0382(16) -0.0044(12) 0.0000(12) -0.0023(11) C12 0.0360(16) 0.0398(15) 0.0345(16) -0.0019(13) 0.0002(13) 0.0000(13) C13 0.0341(16) 0.0308(14) 0.0420(17) 0.0032(13) 0.0052(13) 0.0070(12) C14 0.0357(16) 0.0338(15) 0.0407(17) -0.0057(13) 0.0058(13) -0.0084(12) C15 0.0272(15) 0.0433(16) 0.0451(18) 0.0034(14) -0.0052(13) -0.0009(13) C16 0.0297(15) 0.0326(14) 0.0338(15) 0.0006(12) 0.0013(12) -0.0050(12) C17 0.0366(16) 0.0334(14) 0.0270(14) 0.0070(12) 0.0005(12) -0.0002(12) Si1 0.0876(8) 0.0319(5) 0.0571(6) 0.0033(4) 0.0132(6) -0.0142(5) C18 0.172(5) 0.083(3) 0.091(4) 0.012(3) 0.061(4) -0.037(3) C19 0.129(5) 0.060(3) 0.313(10) 0.079(4) -0.015(5) 0.035(3) C20 0.0468(18) 0.0342(15) 0.0325(16) 0.0043(13) 0.0050(14) -0.0106(13) C21 0.063(2) 0.0353(16) 0.0335(17) 0.0009(13) 0.0052(15) -0.0077(15) C22 0.076(3) 0.0406(17) 0.0393(19) -0.0029(15) 0.0200(18) -0.0142(17) C23 0.056(2) 0.0453(18) 0.059(2) 0.0002(17) 0.0279(19) -0.0081(16) C24 0.048(2) 0.060(2) 0.053(2) 0.0058(17) 0.0113(17) -0.0015(17) C25 0.046(2) 0.0560(19) 0.0370(18) 0.0011(15) 0.0070(15) -0.0065(16) C26 0.0456(18) 0.0426(16) 0.0219(14) 0.0011(12) -0.0048(13) 0.0026(14) C27 0.054(2) 0.0522(19) 0.046(2) -0.0068(16) -0.0088(16) 0.0098(17) C28 0.0359(19) 0.071(2) 0.059(2) -0.0110(19) -0.0084(16) 0.0097(17) C29 0.0397(19) 0.071(2) 0.0388(19) 0.0012(17) -0.0059(15) -0.0074(17) C30 0.048(2) 0.0453(18) 0.048(2) -0.0013(15) -0.0010(16) -0.0026(15) C31 0.0403(18) 0.0441(17) 0.0409(18) 0.0000(14) 0.0004(14) 0.0044(14) C32 0.0273(14) 0.0299(13) 0.0319(15) 0.0006(12) 0.0032(12) -0.0021(11) C33 0.0255(14) 0.0376(15) 0.0427(17) -0.0110(13) 0.0013(13) -0.0003(12) C34 0.0340(17) 0.0386(15) 0.0498(19) -0.0027(14) 0.0003(14) 0.0022(13) C35 0.0426(19) 0.065(2) 0.0372(18) -0.0065(16) 0.0075(14) -0.0055(16) C36 0.0325(16) 0.0286(14) 0.0430(17) -0.0069(13) -0.0006(13) -0.0013(12) C37 0.0417(19) 0.0446(18) 0.062(2) -0.0101(17) -0.0071(16) 0.0069(15) C38 0.074(3) 0.046(2) 0.079(3) 0.005(2) -0.020(2) 0.0054(19) C39 0.111(4) 0.047(2) 0.056(3) 0.0111(19) 0.000(3) -0.019(2) C40 0.101(3) 0.051(2) 0.055(2) 0.0029(19) 0.027(2) -0.004(2) C41 0.054(2) 0.0398(17) 0.055(2) -0.0023(16) 0.0147(17) 0.0070(15) C42 0.0307(15) 0.0465(16) 0.0321(16) -0.0046(13) 0.0048(12) -0.0080(13) C43 0.072(3) 0.060(2) 0.046(2) 0.0071(17) -0.0204(18) -0.0233(19) C44 0.096(3) 0.063(2) 0.067(3) 0.022(2) -0.032(2) -0.017(2) C45 0.077(3) 0.0439(19) 0.060(2) 0.0055(17) -0.004(2) -0.0140(18) C46 0.048(2) 0.0449(18) 0.0414(19) -0.0072(15) -0.0002(15) -0.0082(15) C47 0.0330(16) 0.0449(16) 0.0311(15) -0.0052(13) 0.0013(12) -0.0025(13) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.0645 0.0514 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C20 P1 C17 102.79(13) C20 P1 C26 103.51(13) C17 P1 C26 96.05(12) C42 P2 C33 98.91(13) C42 P2 C36 102.70(12) C33 P2 C36 101.82(13) C1 Al1 C32 116.72(11) C1 Al1 C16 118.19(11) C32 Al1 C16 108.20(12) C1 Al1 N1 69.82(9) C32 Al1 N1 120.39(10) C16 Al1 N1 119.49(10) C35 Si2 C32 112.00(13) C35 Si2 C34 111.65(14) C32 Si2 C34 113.37(13) C35 Si2 H2 107.6(10) C32 Si2 H2 103.7(9) C34 Si2 H2 108.0(9) C6 N1 C7 112.09(19) C6 N1 C11 112.02(18) C7 N1 C11 114.14(18) C6 N1 Al1 84.31(14) C7 N1 Al1 115.71(15) C11 N1 Al1 115.02(16) C6 C1 C2 117.2(3) C6 C1 Al1 95.77(16) C2 C1 Al1 147.0(2) C3 C2 C1 121.0(3) C3 C2 H2A 119.5 C1 C2 H2A 119.5 C2 C3 C4 120.4(3) C2 C3 H3A 119.8 C4 C3 H3A 119.8 C5 C4 C3 120.7(3) C5 C4 H4A 119.6 C3 C4 H4A 119.6 C4 C5 C6 118.0(3) C4 C5 H5A 121.0 C6 C5 H5A 121.0 C1 C6 C5 122.6(2) C1 C6 N1 110.1(2) C5 C6 N1 127.3(2) C8 C7 C13 110.6(2) C8 C7 C12 108.0(2) C13 C7 C12 107.2(2) C8 C7 N1 111.8(2) C13 C7 N1 109.4(2) C12 C7 N1 109.9(2) C9 C8 C7 114.2(2) C9 C8 H8A 108.7 C7 C8 H8A 108.7 C9 C8 H8B 108.7 C7 C8 H8B 108.7 H8A C8 H8B 107.6 C10 C9 C8 110.7(2) C10 C9 H9A 109.5 C8 C9 H9A 109.5 C10 C9 H9B 109.5 C8 C9 H9B 109.5 H9A C9 H9B 108.1 C9 C10 C11 114.3(2) C9 C10 H10A 108.7 C11 C10 H10A 108.7 C9 C10 H10B 108.7 C11 C10 H10B 108.7 H10A C10 H10B 107.6 C10 C11 C15 108.9(2) C10 C11 C14 109.6(2) C15 C11 C14 108.0(2) C10 C11 N1 111.5(2) C15 C11 N1 109.19(19) C14 C11 N1 109.6(2) C7 C12 H12A 109.5 C7 C12 H12B 109.5 H12A C12 H12B 109.5 C7 C12 H12C 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 C7 C13 H13A 109.5 C7 C13 H13B 109.5 H13A C13 H13B 109.5 C7 C13 H13C 109.5 H13A C13 H13C 109.5 H13B C13 H13C 109.5 C11 C14 H14A 109.5 C11 C14 H14B 109.5 H14A C14 H14B 109.5 C11 C14 H14C 109.5 H14A C14 H14C 109.5 H14B C14 H14C 109.5 C11 C15 H15A 109.5 C11 C15 H15B 109.5 H15A C15 H15B 109.5 C11 C15 H15C 109.5 H15A C15 H15C 109.5 H15B C15 H15C 109.5 C17 C16 Si1 121.5(2) C17 C16 Al1 128.4(2) Si1 C16 Al1 109.98(13) C16 C17 P1 126.0(2) C16 C17 H17A 117.0 P1 C17 H17A 117.0 C19 Si1 C18 111.3(3) C19 Si1 C16 113.44(19) C18 Si1 C16 113.94(18) C19 Si1 H1 107.8(14) C18 Si1 H1 102.1(14) C16 Si1 H1 107.3(14) Si1 C18 H18A 109.5 Si1 C18 H18B 109.5 H18A C18 H18B 109.5 Si1 C18 H18C 109.5 H18A C18 H18C 109.5 H18B C18 H18C 109.5 Si1 C19 H19A 109.5 Si1 C19 H19B 109.5 H19A C19 H19B 109.5 Si1 C19 H19C 109.5 H19A C19 H19C 109.5 H19B C19 H19C 109.5 C25 C20 C21 117.9(3) C25 C20 P1 123.8(2) C21 C20 P1 118.0(2) C22 C21 C20 120.8(3) C22 C21 H21A 119.6 C20 C21 H21A 119.6 C21 C22 C23 120.9(3) C21 C22 H22A 119.6 C23 C22 H22A 119.6 C22 C23 C24 119.4(3) C22 C23 H23A 120.3 C24 C23 H23A 120.3 C23 C24 C25 120.4(3) C23 C24 H24A 119.8 C25 C24 H24A 119.8 C20 C25 C24 120.6(3) C20 C25 H25A 119.7 C24 C25 H25A 119.7 C31 C26 C27 117.6(3) C31 C26 P1 125.8(2) C27 C26 P1 116.5(2) C28 C27 C26 121.5(3) C28 C27 H27A 119.3 C26 C27 H27A 119.3 C29 C28 C27 119.9(3) C29 C28 H28A 120.1 C27 C28 H28A 120.1 C28 C29 C30 119.9(3) C28 C29 H29A 120.1 C30 C29 H29A 120.1 C29 C30 C31 120.4(3) C29 C30 H30A 119.8 C31 C30 H30A 119.8 C26 C31 C30 120.7(3) C26 C31 H31A 119.6 C30 C31 H31A 119.6 C33 C32 Si2 123.4(2) C33 C32 Al1 113.93(19) Si2 C32 Al1 121.13(14) C32 C33 P2 126.8(2) C32 C33 H33A 116.6 P2 C33 H33A 116.6 Si2 C34 H34A 109.5 Si2 C34 H34B 109.5 H34A C34 H34B 109.5 Si2 C34 H34C 109.5 H34A C34 H34C 109.5 H34B C34 H34C 109.5 Si2 C35 H35A 109.5 Si2 C35 H35B 109.5 H35A C35 H35B 109.5 Si2 C35 H35C 109.5 H35A C35 H35C 109.5 H35B C35 H35C 109.5 C37 C36 C41 117.9(3) C37 C36 P2 118.2(2) C41 C36 P2 123.9(2) C36 C37 C38 120.4(3) C36 C37 H37A 119.8 C38 C37 H37A 119.8 C39 C38 C37 120.5(4) C39 C38 H38A 119.7 C37 C38 H38A 119.7 C38 C39 C40 119.8(4) C38 C39 H39A 120.1 C40 C39 H39A 120.1 C39 C40 C41 119.9(4) C39 C40 H40A 120.0 C41 C40 H40A 120.0 C40 C41 C36 121.5(3) C40 C41 H41A 119.2 C36 C41 H41A 119.2 C47 C42 C43 117.4(3) C47 C42 P2 122.8(2) C43 C42 P2 119.5(2) C44 C43 C42 121.2(3) C44 C43 H43A 119.4 C42 C43 H43A 119.4 C43 C44 C45 120.3(3) C43 C44 H44A 119.9 C45 C44 H44A 119.9 C46 C45 C44 119.7(3) C46 C45 H45A 120.2 C44 C45 H45A 120.2 C45 C46 C47 120.5(3) C45 C46 H46A 119.8 C47 C46 H46A 119.8 C46 C47 C42 121.0(3) C46 C47 H47A 119.5 C42 C47 H47A 119.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance P1 C20 1.822(3) P1 C17 1.838(3) P1 C26 1.840(3) P2 C42 1.830(3) P2 C33 1.835(3) P2 C36 1.838(3) Al1 C1 1.955(3) Al1 C32 1.980(3) Al1 C16 1.995(3) Al1 N1 2.162(2) Si2 C35 1.863(3) Si2 C32 1.864(3) Si2 C34 1.867(3) Si2 H2 1.43(2) N1 C6 1.499(3) N1 C7 1.555(3) N1 C11 1.558(3) C1 C6 1.382(4) C1 C2 1.395(3) C2 C3 1.371(4) C2 H2A 0.9500 C3 C4 1.378(4) C3 H3A 0.9500 C4 C5 1.376(4) C4 H4A 0.9500 C5 C6 1.396(4) C5 H5A 0.9500 C7 C8 1.533(4) C7 C13 1.534(3) C7 C12 1.535(4) C8 C9 1.516(4) C8 H8A 0.9900 C8 H8B 0.9900 C9 C10 1.512(4) C9 H9A 0.9900 C9 H9B 0.9900 C10 C11 1.530(4) C10 H10A 0.9900 C10 H10B 0.9900 C11 C15 1.532(4) C11 C14 1.538(4) C12 H12A 0.9800 C12 H12B 0.9800 C12 H12C 0.9800 C13 H13A 0.9800 C13 H13B 0.9800 C13 H13C 0.9800 C14 H14A 0.9800 C14 H14B 0.9800 C14 H14C 0.9800 C15 H15A 0.9800 C15 H15B 0.9800 C15 H15C 0.9800 C16 C17 1.343(4) C16 Si1 1.873(3) C17 H17A 0.9500 Si1 C19 1.803(5) Si1 C18 1.823(4) Si1 H1 1.45(2) C18 H18A 0.9800 C18 H18B 0.9800 C18 H18C 0.9800 C19 H19A 0.9800 C19 H19B 0.9800 C19 H19C 0.9800 C20 C25 1.391(4) C20 C21 1.408(4) C21 C22 1.374(4) C21 H21A 0.9500 C22 C23 1.377(5) C22 H22A 0.9500 C23 C24 1.380(4) C23 H23A 0.9500 C24 C25 1.393(4) C24 H24A 0.9500 C25 H25A 0.9500 C26 C31 1.383(4) C26 C27 1.394(4) C27 C28 1.388(5) C27 H27A 0.9500 C28 C29 1.358(4) C28 H28A 0.9500 C29 C30 1.381(4) C29 H29A 0.9500 C30 C31 1.387(4) C30 H30A 0.9500 C31 H31A 0.9500 C32 C33 1.342(4) C33 H33A 0.9500 C34 H34A 0.9800 C34 H34B 0.9800 C34 H34C 0.9800 C35 H35A 0.9800 C35 H35B 0.9800 C35 H35C 0.9800 C36 C37 1.387(4) C36 C41 1.388(4) C37 C38 1.392(5) C37 H37A 0.9500 C38 C39 1.366(6) C38 H38A 0.9500 C39 C40 1.375(6) C39 H39A 0.9500 C40 C41 1.376(5) C40 H40A 0.9500 C41 H41A 0.9500 C42 C47 1.386(4) C42 C43 1.396(4) C43 C44 1.375(5) C43 H43A 0.9500 C44 C45 1.375(5) C44 H44A 0.9500 C45 C46 1.363(5) C45 H45A 0.9500 C46 C47 1.385(4) C46 H46A 0.9500 C47 H47A 0.9500