#------------------------------------------------------------------------------ #$Date: 2019-05-18 05:06:48 +0300 (Sat, 18 May 2019) $ #$Revision: 215292 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700016.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_7700016 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 'C41 H45 Al N P' _chemical_formula_weight 609.73 _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 ; 2019-02-28 deposited with the CCDC. 2019-05-14 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.469(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.9919(3) _cell_length_b 14.7539(4) _cell_length_c 18.7760(4) _cell_measurement_reflns_used 4281 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 62.1280 _cell_measurement_theta_min 3.8120 _cell_volume 3872.43(16) _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 0.985 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'Xcalibur, Sapphire3, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0249 _diffrn_reflns_av_unetI/netI 0.0365 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 12606 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 62.117 _diffrn_reflns_theta_max 62.117 _diffrn_reflns_theta_min 3.812 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.032 _exptl_absorpt_correction_T_max 0.8202 _exptl_absorpt_correction_T_min 0.7472 _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 1.046 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description rectangular _exptl_crystal_F_000 1304 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _refine_diff_density_max 1.047 _refine_diff_density_min -0.259 _refine_diff_density_rms 0.087 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_hydrogen_treatment constr. _refine_ls_matrix_type full _refine_ls_number_parameters 387 _refine_ls_number_reflns 6022 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.041 _refine_ls_R_factor_all 0.0775 _refine_ls_R_factor_gt 0.0696 _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^)+(0.1482P)^2^+1.4850P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1986 _refine_ls_wR_factor_ref 0.2129 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5170 _reflns_number_total 6022 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt00903e2.cif _cod_data_source_block cyl-170712 _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 7700016 _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 0.747 _shelx_estimated_absorpt_t_max 0.820 _shelx_res_file ; cyl-170712.res created by SHELXL-2014/7 TITL cyl-170712 in P2(1)/c CELL 1.54178 13.9919 14.7539 18.7760 90.000 92.469 90.000 ZERR 4.00 0.0003 0.0004 0.0004 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N AL P UNIT 164 180 4 4 4 temp -100 size 0.30 0.30 0.20 omit 1 1 2 omit -2 2 1 omit -1 1 1 omit -1 4 2 omit -2 2 2 omit 3 1 2 omit 0 2 0 omit 0 0 4 omit -2 1 1 omit -3 5 2 omit -2 1 2 omit 4 4 4 omit -4 3 3 omit -3 3 2 omit 5 2 1 omit 1 1 1 omit -3 1 2 omit -1 1 2 omit 0 2 2 omit -4 4 3 L.S. 10 BOND $H BOND acta FMAP 2 PLAN 20 WGHT 0.148200 1.485000 FVAR 3.93484 AL1 4 0.574168 1.102226 0.058126 11.00000 0.03350 0.03289 = 0.03158 -0.00081 -0.00493 -0.00283 H1 2 0.602163 1.136787 -0.005355 11.00000 0.03741 P1 5 0.629214 0.945571 0.023006 11.00000 0.03028 0.03181 = 0.03245 0.00137 -0.00391 -0.00084 N1 3 0.663726 1.282739 0.102818 11.00000 0.05739 0.03577 = 0.03600 -0.00319 -0.00184 -0.00234 C1 1 0.634654 1.132846 0.152595 11.00000 0.03810 0.03983 = 0.03284 -0.00039 -0.00384 -0.00025 C2 1 0.642313 1.073172 0.210225 11.00000 0.04812 0.04451 = 0.04057 0.00192 -0.00478 0.00069 AFIX 43 H2A 2 0.617837 1.013431 0.204515 11.00000 -1.20000 AFIX 0 C3 1 0.684354 1.098008 0.275454 11.00000 0.06541 0.06222 = 0.03565 0.00432 -0.00859 0.00880 AFIX 43 H3A 2 0.688912 1.055653 0.313558 11.00000 -1.20000 AFIX 0 C4 1 0.719508 1.184641 0.284626 11.00000 0.06685 0.06565 = 0.03712 -0.00956 -0.01644 -0.00090 AFIX 43 H4A 2 0.747871 1.202605 0.329295 11.00000 -1.20000 AFIX 0 C5 1 0.713307 1.245237 0.228556 11.00000 0.05880 0.05120 = 0.04155 -0.01162 -0.00634 -0.00739 AFIX 43 H5A 2 0.738180 1.304734 0.234955 11.00000 -1.20000 AFIX 0 C6 1 0.671343 1.220734 0.162964 11.00000 0.04240 0.03889 = 0.03549 -0.00433 -0.00381 0.00027 C7 1 0.755400 1.304772 0.069066 11.00000 0.06646 0.04756 = 0.05137 -0.00699 0.00845 -0.01728 C8 1 0.729307 1.345436 -0.004946 11.00000 0.10952 0.06197 = 0.05477 0.00460 0.01993 -0.01910 AFIX 23 H8A 2 0.788612 1.365378 -0.027230 11.00000 -1.20000 H8B 2 0.699404 1.297817 -0.035644 11.00000 -1.20000 AFIX 0 C9 1 0.661082 1.425545 -0.001435 11.00000 0.16074 0.06132 = 0.06607 0.02487 0.01584 0.00288 AFIX 23 H9A 2 0.691165 1.475053 0.027191 11.00000 -1.20000 H9B 2 0.645439 1.448822 -0.049999 11.00000 -1.20000 AFIX 0 C10 1 0.572293 1.393821 0.032221 11.00000 0.12402 0.05893 = 0.06413 0.01793 0.00252 0.02690 AFIX 23 H10A 2 0.541066 1.347640 0.000840 11.00000 -1.20000 H10B 2 0.527733 1.445692 0.035050 11.00000 -1.20000 AFIX 0 C11 1 0.587830 1.353318 0.106828 11.00000 0.07886 0.03583 = 0.05017 0.00022 0.00003 0.00712 C12 1 0.810720 1.217603 0.057901 11.00000 0.05359 0.06582 = 0.06348 -0.01593 0.01162 -0.01651 AFIX 137 H12A 2 0.768221 1.172378 0.035084 11.00000 -1.50000 H12B 2 0.835295 1.194518 0.104082 11.00000 -1.50000 H12C 2 0.864304 1.229720 0.027341 11.00000 -1.50000 AFIX 0 C13 1 0.823972 1.369142 0.112351 11.00000 0.09229 0.07523 = 0.07838 -0.02431 0.01762 -0.04089 AFIX 137 H13A 2 0.844745 1.339820 0.157223 11.00000 -1.50000 H13B 2 0.790482 1.425684 0.122614 11.00000 -1.50000 H13C 2 0.879924 1.382509 0.084505 11.00000 -1.50000 AFIX 0 C14 1 0.494363 1.307960 0.124823 11.00000 0.06528 0.04713 = 0.06492 -0.00299 -0.00291 0.01361 AFIX 137 H14A 2 0.501664 1.279198 0.171790 11.00000 -1.50000 H14B 2 0.477697 1.261892 0.088793 11.00000 -1.50000 H14C 2 0.443466 1.353545 0.125488 11.00000 -1.50000 AFIX 0 C15 1 0.607061 1.428811 0.162583 11.00000 0.10664 0.03755 = 0.07703 -0.00985 0.01027 0.00212 AFIX 137 H15A 2 0.623069 1.401405 0.209123 11.00000 -1.50000 H15B 2 0.549748 1.466494 0.165917 11.00000 -1.50000 H15C 2 0.660569 1.466444 0.148091 11.00000 -1.50000 AFIX 0 C17 1 0.567510 0.923903 -0.061748 11.00000 0.03396 0.03049 = 0.03525 0.00028 -0.00454 0.00052 C18 1 0.601253 0.935391 -0.127275 11.00000 0.03726 0.04047 = 0.03390 0.00002 -0.00460 0.00141 AFIX 43 H18A 2 0.558113 0.916459 -0.164815 11.00000 -1.20000 AFIX 0 C19 1 0.692185 0.971666 -0.151870 11.00000 0.03828 0.04604 = 0.03267 0.00890 -0.00200 0.00331 C20 1 0.737661 0.929530 -0.207271 11.00000 0.04918 0.05983 = 0.04114 0.00296 0.00287 0.00746 AFIX 43 H20A 2 0.709504 0.877352 -0.229139 11.00000 -1.20000 AFIX 0 C21 1 0.822265 0.961877 -0.230866 11.00000 0.05019 0.09244 = 0.05198 0.01291 0.01434 0.01411 AFIX 43 H21A 2 0.853180 0.930954 -0.267818 11.00000 -1.20000 AFIX 0 C22 1 0.863042 1.039183 -0.201335 11.00000 0.03754 0.08740 = 0.06113 0.02790 0.00578 0.00382 AFIX 43 H22A 2 0.922026 1.061222 -0.217654 11.00000 -1.20000 AFIX 0 C23 1 0.817708 1.084158 -0.148079 11.00000 0.04518 0.05905 = 0.05578 0.02135 -0.00845 -0.00505 AFIX 43 H23A 2 0.844856 1.138075 -0.128327 11.00000 -1.20000 AFIX 0 C24 1 0.732761 1.051125 -0.123222 11.00000 0.04125 0.04684 = 0.04012 0.01012 -0.00240 0.00209 AFIX 43 H24A 2 0.701831 1.082540 -0.086527 11.00000 -1.20000 AFIX 0 C25 1 0.599098 0.846522 0.076561 11.00000 0.03530 0.03823 = 0.03481 0.00352 -0.00617 -0.00333 C26 1 0.641758 0.762894 0.065776 11.00000 0.05800 0.04003 = 0.06524 0.00941 0.01361 0.00416 AFIX 43 H26A 2 0.688200 0.757069 0.030613 11.00000 -1.20000 AFIX 0 C27 1 0.617684 0.688251 0.105347 11.00000 0.07992 0.03860 = 0.08114 0.01750 0.01199 0.00546 AFIX 43 H27A 2 0.647674 0.631589 0.097418 11.00000 -1.20000 AFIX 0 C28 1 0.550412 0.695594 0.156239 11.00000 0.06943 0.04972 = 0.05365 0.01867 -0.00427 -0.01294 AFIX 43 H28A 2 0.533614 0.644070 0.183348 11.00000 -1.20000 AFIX 0 C29 1 0.507446 0.777976 0.167774 11.00000 0.06725 0.05852 = 0.04034 0.00636 0.00567 -0.01190 AFIX 43 H29A 2 0.460867 0.783294 0.202883 11.00000 -1.20000 AFIX 0 C30 1 0.531963 0.852868 0.128385 11.00000 0.05338 0.04465 = 0.03835 0.00254 0.00163 -0.00304 AFIX 43 H30A 2 0.502343 0.909535 0.136973 11.00000 -1.20000 AFIX 0 C31 1 0.759032 0.932936 0.021620 11.00000 0.03348 0.03978 = 0.04048 0.01162 -0.00214 -0.00042 C32 1 0.804040 0.876758 -0.026307 11.00000 0.04235 0.04556 = 0.04577 0.00860 -0.00110 0.00770 AFIX 43 H32A 2 0.767301 0.846306 -0.062689 11.00000 -1.20000 AFIX 0 C33 1 0.902307 0.865327 -0.020895 11.00000 0.04331 0.06468 = 0.06446 0.01937 0.00919 0.01342 AFIX 43 H33A 2 0.933074 0.827746 -0.054014 11.00000 -1.20000 AFIX 0 C34 1 0.955842 0.908685 0.032820 11.00000 0.03436 0.07305 = 0.08644 0.02165 -0.00203 0.00590 AFIX 43 H34A 2 1.023202 0.900418 0.036648 11.00000 -1.20000 AFIX 0 C35 1 0.912006 0.963178 0.080177 11.00000 0.04048 0.06626 = 0.07774 0.01203 -0.01871 -0.00938 AFIX 43 H35A 2 0.949037 0.992920 0.116774 11.00000 -1.20000 AFIX 0 C36 1 0.813538 0.975423 0.075190 11.00000 0.03862 0.04656 = 0.05126 0.00677 -0.00824 -0.00426 AFIX 43 H36A 2 0.783439 1.013059 0.108622 11.00000 -1.20000 AFIX 66 PART 3 C41 1 -0.207399 1.867006 0.396895 10.33333 0.13269 AFIX 43 H41A 2 -0.230744 1.851766 0.442129 10.33333 -1.20000 AFIX 65 C42 1 -0.130700 1.926297 0.392346 10.33333 0.19333 AFIX 43 H42A 2 -0.101626 1.951580 0.434471 10.33333 -1.20000 AFIX 65 C43 1 -0.096541 1.948595 0.326161 10.33333 0.14773 AFIX 43 H43A 2 -0.044121 1.989117 0.323052 10.33333 -1.20000 AFIX 65 C44 1 -0.139081 1.911602 0.264526 10.33333 0.15529 AFIX 43 H44A 2 -0.115735 1.926842 0.219292 10.33333 -1.20000 AFIX 65 C45 1 -0.215780 1.852311 0.269074 10.33333 0.11347 AFIX 43 H45A 2 -0.244853 1.827029 0.226948 10.33333 -1.20000 AFIX 65 C46 1 -0.249939 1.830013 0.335258 10.33333 0.13679 AFIX 43 H46A 2 -0.302359 1.789490 0.338366 10.33333 -1.20000 AFIX 66 PART 2 C47 1 -0.050099 1.651542 0.099037 10.33333 0.11690 AFIX 43 H47A 2 -0.085963 1.658445 0.055253 10.33333 -1.20000 AFIX 65 C48 1 0.003656 1.573545 0.111830 10.33333 0.11092 AFIX 43 H48A 2 0.004531 1.527140 0.076788 10.33333 -1.20000 AFIX 65 C49 1 0.056132 1.563446 0.175894 10.33333 0.11983 AFIX 43 H49A 2 0.092871 1.510139 0.184636 10.33333 -1.20000 AFIX 65 C50 1 0.054852 1.631344 0.227166 10.33333 0.13369 AFIX 43 H50A 2 0.090717 1.624442 0.270951 10.33333 -1.20000 AFIX 65 C51 1 0.001097 1.709341 0.214374 10.33333 0.10730 AFIX 43 H51A 2 0.000223 1.755746 0.249417 10.33333 -1.20000 AFIX 65 C52 1 -0.051378 1.719442 0.150311 10.33333 0.13224 AFIX 43 H52A 2 -0.088118 1.772749 0.141568 10.33333 -1.20000 AFIX 66 PART 1 C53 1 -0.112117 1.791682 0.234318 10.33333 0.16893 AFIX 43 H53A 2 -0.080614 1.774415 0.192600 10.33333 -1.20000 AFIX 65 C54 1 -0.062189 1.792547 0.299939 10.33333 0.16142 AFIX 43 H54A 2 0.003438 1.775871 0.303070 10.33333 -1.20000 AFIX 65 C55 1 -0.108282 1.817812 0.360979 10.33333 0.20448 AFIX 43 H55A 2 -0.074158 1.818403 0.405828 10.33333 -1.20000 AFIX 65 C56 1 -0.204303 1.842211 0.356399 10.33333 0.15334 AFIX 43 H56A 2 -0.235805 1.859478 0.398118 10.33333 -1.20000 AFIX 65 C57 1 -0.254232 1.841347 0.290779 10.33333 0.09402 AFIX 43 H57A 2 -0.319859 1.858023 0.287649 10.33333 -1.20000 AFIX 65 C58 1 -0.208140 1.816082 0.229738 10.33333 0.14999 AFIX 43 H58A 2 -0.242265 1.815492 0.184890 10.33333 -1.20000 PART 0 AFIX 0 HKLF 4 REM cyl-170712 in P2(1)/c REM R1 = 0.0696 for 5170 Fo > 4sig(Fo) and 0.0775 for all 6022 data REM 387 parameters refined using 0 restraints END WGHT 0.1453 1.5350 REM Highest difference peak 1.047, deepest hole -0.259, 1-sigma level 0.087 Q1 1 -0.0259 1.7237 0.1764 11.00000 0.05 1.05 Q2 1 -0.0427 1.6088 0.0806 11.00000 0.05 0.83 Q3 1 0.0338 1.6785 0.1954 11.00000 0.05 0.70 Q4 1 0.0265 1.5612 0.1334 11.00000 0.05 0.70 Q5 1 -0.0955 1.6529 0.0889 11.00000 0.05 0.67 Q6 1 -0.0130 1.6819 0.1211 11.00000 0.05 0.66 Q7 1 -0.1244 1.7608 0.1876 11.00000 0.05 0.57 Q8 1 -0.2404 1.8642 0.3687 11.00000 0.05 0.53 Q9 1 -0.2085 1.8447 0.3128 11.00000 0.05 0.53 Q10 1 -0.1252 1.8018 0.2783 11.00000 0.05 0.45 Q11 1 -0.0797 1.9970 0.3929 11.00000 0.05 0.42 Q12 1 -0.2272 1.8370 0.2502 11.00000 0.05 0.41 Q13 1 -0.1147 1.9238 0.3434 11.00000 0.05 0.37 Q14 1 -0.0755 1.8096 0.3278 11.00000 0.05 0.36 Q15 1 -0.1638 1.8718 0.3904 11.00000 0.05 0.35 Q16 1 -0.1455 1.8455 0.3712 11.00000 0.05 0.34 Q17 1 0.5499 0.8486 0.0993 11.00000 0.05 0.22 Q18 1 0.6974 0.9986 -0.1501 11.00000 0.05 0.21 Q19 1 0.6424 1.1062 0.1819 11.00000 0.05 0.21 Q20 1 0.7121 0.9311 0.0218 11.00000 0.05 0.21 ; _shelx_res_checksum 42688 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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Al1 Al 0.57417(5) 1.10223(5) 0.05813(4) 0.0328(2) Uani 1 1 d . . . . . H1 H 0.602(2) 1.137(2) -0.0054(15) 0.037(7) Uiso 1 1 d . . . . . P1 P 0.62921(4) 0.94557(4) 0.02301(3) 0.0317(2) Uani 1 1 d . . . . . N1 N 0.66373(18) 1.28274(16) 0.10282(12) 0.0432(6) Uani 1 1 d . . . . . C1 C 0.63465(18) 1.13285(19) 0.15259(14) 0.0371(6) Uani 1 1 d . . . . . C2 C 0.6423(2) 1.0732(2) 0.21022(15) 0.0446(7) Uani 1 1 d . . . . . H2A H 0.6178 1.0134 0.2045 0.054 Uiso 1 1 calc R U . . . C3 C 0.6844(2) 1.0980(2) 0.27545(16) 0.0547(8) Uani 1 1 d . . . . . H3A H 0.6889 1.0557 0.3136 0.066 Uiso 1 1 calc R U . . . C4 C 0.7195(2) 1.1846(2) 0.28463(16) 0.0571(8) Uani 1 1 d . . . . . H4A H 0.7479 1.2026 0.3293 0.068 Uiso 1 1 calc R U . . . C5 C 0.7133(2) 1.2452(2) 0.22856(16) 0.0508(7) Uani 1 1 d . . . . . H5A H 0.7382 1.3047 0.2350 0.061 Uiso 1 1 calc R U . . . C6 C 0.67134(19) 1.22073(19) 0.16296(14) 0.0391(6) Uani 1 1 d . . . . . C7 C 0.7554(3) 1.3048(2) 0.06907(17) 0.0550(8) Uani 1 1 d . . . . . C8 C 0.7293(3) 1.3454(3) -0.00495(19) 0.0750(11) Uani 1 1 d . . . . . H8A H 0.7886 1.3654 -0.0272 0.090 Uiso 1 1 calc R U . . . H8B H 0.6994 1.2978 -0.0356 0.090 Uiso 1 1 calc R U . . . C9 C 0.6611(5) 1.4255(3) -0.0014(3) 0.0957(16) Uani 1 1 d . . . . . H9A H 0.6912 1.4751 0.0272 0.115 Uiso 1 1 calc R U . . . H9B H 0.6454 1.4488 -0.0500 0.115 Uiso 1 1 calc R U . . . C10 C 0.5723(4) 1.3938(3) 0.0322(2) 0.0824(13) Uani 1 1 d . . . . . H10A H 0.5411 1.3476 0.0008 0.099 Uiso 1 1 calc R U . . . H10B H 0.5277 1.4457 0.0351 0.099 Uiso 1 1 calc R U . . . C11 C 0.5878(3) 1.3533(2) 0.10683(17) 0.0550(8) Uani 1 1 d . . . . . C12 C 0.8107(2) 1.2176(3) 0.05790(19) 0.0607(9) Uani 1 1 d . . . . . H12A H 0.7682 1.1724 0.0351 0.091 Uiso 1 1 calc R U . . . H12B H 0.8353 1.1945 0.1041 0.091 Uiso 1 1 calc R U . . . H12C H 0.8643 1.2297 0.0273 0.091 Uiso 1 1 calc R U . . . C13 C 0.8240(3) 1.3691(3) 0.1124(2) 0.0816(13) Uani 1 1 d . . . . . H13A H 0.8447 1.3398 0.1572 0.122 Uiso 1 1 calc R U . . . H13B H 0.7905 1.4257 0.1226 0.122 Uiso 1 1 calc R U . . . H13C H 0.8799 1.3825 0.0845 0.122 Uiso 1 1 calc R U . . . C14 C 0.4944(3) 1.3080(2) 0.12482(19) 0.0593(8) Uani 1 1 d . . . . . H14A H 0.5017 1.2792 0.1718 0.089 Uiso 1 1 calc R U . . . H14B H 0.4777 1.2619 0.0888 0.089 Uiso 1 1 calc R U . . . H14C H 0.4435 1.3535 0.1255 0.089 Uiso 1 1 calc R U . . . C15 C 0.6071(3) 1.4288(2) 0.1626(2) 0.0736(11) Uani 1 1 d . . . . . H15A H 0.6231 1.4014 0.2091 0.110 Uiso 1 1 calc R U . . . H15B H 0.5497 1.4665 0.1659 0.110 Uiso 1 1 calc R U . . . H15C H 0.6606 1.4664 0.1481 0.110 Uiso 1 1 calc R U . . . C17 C 0.56751(17) 0.92390(17) -0.06175(13) 0.0334(5) Uani 1 1 d . . . . . C18 C 0.60125(19) 0.93539(18) -0.12728(14) 0.0374(6) Uani 1 1 d . . . . . H18A H 0.5581 0.9165 -0.1648 0.045 Uiso 1 1 calc R U . . . C19 C 0.69219(19) 0.9717(2) -0.15187(14) 0.0391(6) Uani 1 1 d . . . . . C20 C 0.7377(2) 0.9295(2) -0.20727(16) 0.0500(7) Uani 1 1 d . . . . . H20A H 0.7095 0.8774 -0.2291 0.060 Uiso 1 1 calc R U . . . C21 C 0.8223(2) 0.9619(3) -0.23087(19) 0.0645(10) Uani 1 1 d . . . . . H21A H 0.8532 0.9310 -0.2678 0.077 Uiso 1 1 calc R U . . . C22 C 0.8630(2) 1.0392(3) -0.20133(19) 0.0619(9) Uani 1 1 d . . . . . H22A H 0.9220 1.0612 -0.2177 0.074 Uiso 1 1 calc R U . . . C23 C 0.8177(2) 1.0842(2) -0.14808(17) 0.0536(8) Uani 1 1 d . . . . . H23A H 0.8449 1.1381 -0.1283 0.064 Uiso 1 1 calc R U . . . C24 C 0.7328(2) 1.0511(2) -0.12322(15) 0.0429(7) Uani 1 1 d . . . . . H24A H 0.7018 1.0825 -0.0865 0.051 Uiso 1 1 calc R U . . . C25 C 0.59910(18) 0.84652(18) 0.07656(13) 0.0363(6) Uani 1 1 d . . . . . C26 C 0.6418(2) 0.7629(2) 0.06578(18) 0.0541(8) Uani 1 1 d . . . . . H26A H 0.6882 0.7571 0.0306 0.065 Uiso 1 1 calc R U . . . C27 C 0.6177(3) 0.6883(2) 0.1053(2) 0.0663(10) Uani 1 1 d . . . . . H27A H 0.6477 0.6316 0.0974 0.080 Uiso 1 1 calc R U . . . C28 C 0.5504(3) 0.6956(2) 0.15624(18) 0.0578(8) Uani 1 1 d . . . . . H28A H 0.5336 0.6441 0.1833 0.069 Uiso 1 1 calc R U . . . C29 C 0.5074(3) 0.7780(2) 0.16777(16) 0.0553(8) Uani 1 1 d . . . . . H29A H 0.4609 0.7833 0.2029 0.066 Uiso 1 1 calc R U . . . C30 C 0.5320(2) 0.8529(2) 0.12839(14) 0.0455(7) Uani 1 1 d . . . . . H30A H 0.5023 0.9095 0.1370 0.055 Uiso 1 1 calc R U . . . C31 C 0.75903(18) 0.93294(19) 0.02162(14) 0.0380(6) Uani 1 1 d . . . . . C32 C 0.8040(2) 0.8768(2) -0.02631(15) 0.0446(7) Uani 1 1 d . . . . . H32A H 0.7673 0.8463 -0.0627 0.054 Uiso 1 1 calc R U . . . C33 C 0.9023(2) 0.8653(3) -0.02089(19) 0.0573(8) Uani 1 1 d . . . . . H33A H 0.9331 0.8277 -0.0540 0.069 Uiso 1 1 calc R U . . . C34 C 0.9558(2) 0.9087(3) 0.0328(2) 0.0647(10) Uani 1 1 d . . . . . H34A H 1.0232 0.9004 0.0366 0.078 Uiso 1 1 calc R U . . . C35 C 0.9120(2) 0.9632(3) 0.0802(2) 0.0621(9) Uani 1 1 d . . . . . H35A H 0.9490 0.9929 0.1168 0.075 Uiso 1 1 calc R U . . . C36 C 0.8135(2) 0.9754(2) 0.07519(16) 0.0458(7) Uani 1 1 d . . . . . H36A H 0.7834 1.0131 0.1086 0.055 Uiso 1 1 calc R U . . . C41 C -0.2074(13) 1.8670(12) 0.3969(7) 0.133(7) Uiso 0.3333 1 d G . P A 3 H41A H -0.2307 1.8518 0.4421 0.159 Uiso 0.3333 1 calc R U P A 3 C42 C -0.1307(13) 1.9263(12) 0.3923(8) 0.193(12) Uiso 0.3333 1 d G . P A 3 H42A H -0.1016 1.9516 0.4345 0.232 Uiso 0.3333 1 calc R U P A 3 C43 C -0.0965(11) 1.9486(11) 0.3262(10) 0.148(8) Uiso 0.3333 1 d G . P A 3 H43A H -0.0441 1.9891 0.3231 0.177 Uiso 0.3333 1 calc R U P A 3 C44 C -0.1391(12) 1.9116(11) 0.2645(7) 0.155(9) Uiso 0.3333 1 d G . P A 3 H44A H -0.1157 1.9268 0.2193 0.186 Uiso 0.3333 1 calc R U P A 3 C45 C -0.2158(11) 1.8523(11) 0.2691(7) 0.113(5) Uiso 0.3333 1 d G . P A 3 H45A H -0.2449 1.8270 0.2269 0.136 Uiso 0.3333 1 calc R U P A 3 C46 C -0.2499(10) 1.8300(11) 0.3353(9) 0.137(7) Uiso 0.3333 1 d G . P A 3 H46A H -0.3024 1.7895 0.3384 0.164 Uiso 0.3333 1 calc R U P A 3 C47 C -0.0501(9) 1.6515(9) 0.0990(6) 0.117(5) Uiso 0.3333 1 d G . P B 2 H47A H -0.0860 1.6584 0.0553 0.140 Uiso 0.3333 1 calc R U P B 2 C48 C 0.0037(9) 1.5735(8) 0.1118(6) 0.111(5) Uiso 0.3333 1 d G . P B 2 H48A H 0.0045 1.5271 0.0768 0.133 Uiso 0.3333 1 calc R U P B 2 C49 C 0.0561(9) 1.5634(8) 0.1759(7) 0.120(6) Uiso 0.3333 1 d G . P B 2 H49A H 0.0929 1.5101 0.1846 0.144 Uiso 0.3333 1 calc R U P B 2 C50 C 0.0549(10) 1.6313(9) 0.2272(6) 0.134(7) Uiso 0.3333 1 d G . P B 2 H50A H 0.0907 1.6244 0.2710 0.160 Uiso 0.3333 1 calc R U P B 2 C51 C 0.0011(10) 1.7093(8) 0.2144(6) 0.107(5) Uiso 0.3333 1 d G . P B 2 H51A H 0.0002 1.7557 0.2494 0.129 Uiso 0.3333 1 calc R U P B 2 C52 C -0.0514(9) 1.7194(8) 0.1503(7) 0.132(7) Uiso 0.3333 1 d G . P B 2 H52A H -0.0881 1.7727 0.1416 0.159 Uiso 0.3333 1 calc R U P B 2 C53 C -0.1121(12) 1.7917(13) 0.2343(9) 0.169(10) Uiso 0.3333 1 d G . P C 1 H53A H -0.0806 1.7744 0.1926 0.203 Uiso 0.3333 1 calc R U P C 1 C54 C -0.0622(9) 1.7925(14) 0.2999(11) 0.161(9) Uiso 0.3333 1 d G . P C 1 H54A H 0.0034 1.7759 0.3031 0.194 Uiso 0.3333 1 calc R U P C 1 C55 C -0.1083(12) 1.8178(15) 0.3610(8) 0.204(13) Uiso 0.3333 1 d G . P C 1 H55A H -0.0742 1.8184 0.4058 0.245 Uiso 0.3333 1 calc R U P C 1 C56 C -0.2043(12) 1.8422(13) 0.3564(7) 0.153(9) Uiso 0.3333 1 d G . P C 1 H56A H -0.2358 1.8595 0.3981 0.184 Uiso 0.3333 1 calc R U P C 1 C57 C -0.2542(9) 1.8413(10) 0.2908(8) 0.094(4) Uiso 0.3333 1 d G . P C 1 H57A H -0.3199 1.8580 0.2876 0.113 Uiso 0.3333 1 calc R U P C 1 C58 C -0.2081(12) 1.8161(12) 0.2297(6) 0.150(8) Uiso 0.3333 1 d G . P C 1 H58A H -0.2423 1.8155 0.1849 0.180 Uiso 0.3333 1 calc R U P C 1 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 Al1 0.0335(4) 0.0329(4) 0.0316(4) -0.0008(3) -0.0049(3) -0.0028(3) P1 0.0303(4) 0.0318(4) 0.0325(4) 0.0014(2) -0.0039(3) -0.0008(2) N1 0.0574(14) 0.0358(12) 0.0360(12) -0.0032(9) -0.0018(10) -0.0023(10) C1 0.0381(13) 0.0398(14) 0.0328(13) -0.0004(11) -0.0038(10) -0.0002(11) C2 0.0481(16) 0.0445(16) 0.0406(15) 0.0019(12) -0.0048(12) 0.0007(13) C3 0.0654(19) 0.062(2) 0.0357(15) 0.0043(14) -0.0086(13) 0.0088(16) C4 0.067(2) 0.066(2) 0.0371(15) -0.0096(14) -0.0164(14) -0.0009(16) C5 0.0588(18) 0.0512(18) 0.0415(16) -0.0116(13) -0.0063(13) -0.0074(14) C6 0.0424(14) 0.0389(14) 0.0355(13) -0.0043(11) -0.0038(11) 0.0003(11) C7 0.066(2) 0.0476(18) 0.0514(17) -0.0070(14) 0.0085(15) -0.0173(15) C8 0.110(3) 0.062(2) 0.055(2) 0.0046(17) 0.020(2) -0.019(2) C9 0.161(5) 0.061(3) 0.066(3) 0.025(2) 0.016(3) 0.003(3) C10 0.124(4) 0.059(2) 0.064(2) 0.0179(19) 0.003(2) 0.027(2) C11 0.079(2) 0.0358(16) 0.0502(17) 0.0002(13) 0.0000(15) 0.0071(14) C12 0.0536(18) 0.066(2) 0.063(2) -0.0159(17) 0.0116(15) -0.0165(16) C13 0.092(3) 0.075(3) 0.078(3) -0.024(2) 0.018(2) -0.041(2) C14 0.065(2) 0.0471(18) 0.065(2) -0.0030(15) -0.0029(16) 0.0136(15) C15 0.107(3) 0.0376(18) 0.077(2) -0.0098(17) 0.010(2) 0.0021(19) C17 0.0340(13) 0.0305(12) 0.0352(13) 0.0003(10) -0.0045(10) 0.0005(10) C18 0.0373(13) 0.0405(14) 0.0339(13) 0.0000(11) -0.0046(10) 0.0014(11) C19 0.0383(13) 0.0460(15) 0.0327(13) 0.0089(11) -0.0020(10) 0.0033(11) C20 0.0492(17) 0.0598(19) 0.0411(15) 0.0030(13) 0.0029(12) 0.0075(14) C21 0.0502(18) 0.092(3) 0.0520(18) 0.0129(18) 0.0143(15) 0.0141(18) C22 0.0375(16) 0.087(3) 0.061(2) 0.0279(19) 0.0058(14) 0.0038(16) C23 0.0452(16) 0.0590(19) 0.0558(18) 0.0214(15) -0.0084(14) -0.0051(14) C24 0.0412(15) 0.0468(16) 0.0401(15) 0.0101(12) -0.0024(11) 0.0021(12) C25 0.0353(13) 0.0382(14) 0.0348(13) 0.0035(11) -0.0062(10) -0.0033(11) C26 0.0580(18) 0.0400(16) 0.0652(19) 0.0094(14) 0.0136(15) 0.0042(13) C27 0.080(2) 0.0386(17) 0.081(2) 0.0175(16) 0.0120(19) 0.0055(16) C28 0.069(2) 0.0497(19) 0.0536(18) 0.0187(15) -0.0043(15) -0.0129(16) C29 0.067(2) 0.059(2) 0.0403(15) 0.0064(14) 0.0057(14) -0.0119(16) C30 0.0534(16) 0.0446(16) 0.0383(14) 0.0025(12) 0.0016(12) -0.0030(13) C31 0.0335(13) 0.0398(14) 0.0405(14) 0.0116(11) -0.0021(11) -0.0004(11) C32 0.0424(15) 0.0456(15) 0.0458(15) 0.0086(12) -0.0011(12) 0.0077(12) C33 0.0433(16) 0.065(2) 0.064(2) 0.0194(17) 0.0092(14) 0.0134(15) C34 0.0344(15) 0.073(2) 0.086(3) 0.022(2) -0.0020(16) 0.0059(15) C35 0.0405(17) 0.066(2) 0.078(2) 0.0120(18) -0.0187(16) -0.0094(15) C36 0.0386(14) 0.0466(16) 0.0513(16) 0.0068(13) -0.0082(12) -0.0043(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 C1 Al1 C17 113.21(11) . 3_675 C1 Al1 P1 108.53(9) . . C17 Al1 P1 98.29(8) 3_675 . C1 Al1 H1 124.5(12) . . C17 Al1 H1 114.7(12) 3_675 . P1 Al1 H1 90.7(12) . . C17 P1 C31 114.03(12) . . C17 P1 C25 103.28(12) . . C31 P1 C25 100.29(12) . . C17 P1 Al1 104.58(9) . . C31 P1 Al1 114.23(9) . . C25 P1 Al1 120.33(9) . . C6 N1 C7 115.6(2) . . C6 N1 C11 115.4(2) . . C7 N1 C11 119.8(3) . . C2 C1 C6 117.3(2) . . C2 C1 Al1 124.4(2) . . C6 C1 Al1 118.24(19) . . C3 C2 C1 122.3(3) . . C3 C2 H2A 118.9 . . C1 C2 H2A 118.9 . . C4 C3 C2 119.5(3) . . C4 C3 H3A 120.3 . . C2 C3 H3A 120.3 . . C3 C4 C5 119.7(3) . . C3 C4 H4A 120.2 . . C5 C4 H4A 120.2 . . C4 C5 C6 121.2(3) . . C4 C5 H5A 119.4 . . C6 C5 H5A 119.4 . . C5 C6 C1 120.1(3) . . C5 C6 N1 122.6(3) . . C1 C6 N1 117.3(2) . . N1 C7 C12 109.1(3) . . N1 C7 C8 107.0(3) . . C12 C7 C8 107.9(3) . . N1 C7 C13 115.7(3) . . C12 C7 C13 106.4(3) . . C8 C7 C13 110.5(3) . . C9 C8 C7 112.8(3) . . C9 C8 H8A 109.0 . . C7 C8 H8A 109.0 . . C9 C8 H8B 109.0 . . C7 C8 H8B 109.0 . . H8A C8 H8B 107.8 . . C10 C9 C8 108.0(3) . . C10 C9 H9A 110.1 . . C8 C9 H9A 110.1 . . C10 C9 H9B 110.1 . . C8 C9 H9B 110.1 . . H9A C9 H9B 108.4 . . C9 C10 C11 115.0(4) . . C9 C10 H10A 108.5 . . C11 C10 H10A 108.5 . . C9 C10 H10B 108.5 . . C11 C10 H10B 108.5 . . H10A C10 H10B 107.5 . . N1 C11 C14 109.0(2) . . N1 C11 C10 107.5(3) . . C14 C11 C10 106.6(3) . . N1 C11 C15 115.7(3) . . C14 C11 C15 107.1(3) . . C10 C11 C15 110.7(3) . . 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 . . C18 C17 P1 127.5(2) . . C18 C17 Al1 115.91(19) . 3_675 P1 C17 Al1 115.85(13) . 3_675 C17 C18 C19 132.3(2) . . C17 C18 H18A 113.8 . . C19 C18 H18A 113.8 . . C20 C19 C24 118.1(3) . . C20 C19 C18 120.1(3) . . C24 C19 C18 121.7(3) . . C21 C20 C19 121.1(3) . . C21 C20 H20A 119.4 . . C19 C20 H20A 119.4 . . C20 C21 C22 120.4(3) . . C20 C21 H21A 119.8 . . C22 C21 H21A 119.8 . . C23 C22 C21 119.6(3) . . C23 C22 H22A 120.2 . . C21 C22 H22A 120.2 . . C22 C23 C24 120.3(3) . . C22 C23 H23A 119.9 . . C24 C23 H23A 119.9 . . C23 C24 C19 120.3(3) . . C23 C24 H24A 119.8 . . C19 C24 H24A 119.8 . . C30 C25 C26 118.1(3) . . C30 C25 P1 120.7(2) . . C26 C25 P1 121.2(2) . . C27 C26 C25 121.0(3) . . C27 C26 H26A 119.5 . . C25 C26 H26A 119.5 . . C28 C27 C26 120.2(3) . . C28 C27 H27A 119.9 . . C26 C27 H27A 119.9 . . C27 C28 C29 119.7(3) . . C27 C28 H28A 120.1 . . C29 C28 H28A 120.1 . . C28 C29 C30 120.1(3) . . C28 C29 H29A 119.9 . . C30 C29 H29A 119.9 . . C29 C30 C25 120.9(3) . . C29 C30 H30A 119.5 . . C25 C30 H30A 119.5 . . C36 C31 C32 119.2(3) . . C36 C31 P1 117.4(2) . . C32 C31 P1 123.2(2) . . C33 C32 C31 120.0(3) . . C33 C32 H32A 120.0 . . C31 C32 H32A 120.0 . . C32 C33 C34 120.1(3) . . C32 C33 H33A 120.0 . . C34 C33 H33A 120.0 . . C35 C34 C33 120.1(3) . . C35 C34 H34A 119.9 . . C33 C34 H34A 119.9 . . C34 C35 C36 120.4(3) . . C34 C35 H35A 119.8 . . C36 C35 H35A 119.8 . . C31 C36 C35 120.2(3) . . C31 C36 H36A 119.9 . . C35 C36 H36A 119.9 . . C42 C41 C46 120.0 . . C42 C41 H41A 120.0 . . C46 C41 H41A 120.0 . . C43 C42 C41 120.0 . . C43 C42 H42A 120.0 . . C41 C42 H42A 120.0 . . C44 C43 C42 120.0 . . C44 C43 H43A 120.0 . . C42 C43 H43A 120.0 . . C43 C44 C45 120.0 . . C43 C44 H44A 120.0 . . C45 C44 H44A 120.0 . . C46 C45 C44 120.0 . . C46 C45 H45A 120.0 . . C44 C45 H45A 120.0 . . C45 C46 C41 120.0 . . C45 C46 H46A 120.0 . . C41 C46 H46A 120.0 . . C48 C47 C52 120.0 . . C48 C47 H47A 120.0 . . C52 C47 H47A 120.0 . . C49 C48 C47 120.0 . . C49 C48 H48A 120.0 . . C47 C48 H48A 120.0 . . C48 C49 C50 120.0 . . C48 C49 H49A 120.0 . . C50 C49 H49A 120.0 . . C51 C50 C49 120.0 . . C51 C50 H50A 120.0 . . C49 C50 H50A 120.0 . . C50 C51 C52 120.0 . . C50 C51 H51A 120.0 . . C52 C51 H51A 120.0 . . C51 C52 C47 120.0 . . C51 C52 H52A 120.0 . . C47 C52 H52A 120.0 . . C54 C53 C58 120.0 . . C54 C53 H53A 120.0 . . C58 C53 H53A 120.0 . . C53 C54 C55 120.0 . . C53 C54 H54A 120.0 . . C55 C54 H54A 120.0 . . C56 C55 C54 120.0 . . C56 C55 H55A 120.0 . . C54 C55 H55A 120.0 . . C57 C56 C55 120.0 . . C57 C56 H56A 120.0 . . C55 C56 H56A 120.0 . . C56 C57 C58 120.0 . . C56 C57 H57A 120.0 . . C58 C57 H57A 120.0 . . C57 C58 C53 120.0 . . C57 C58 H58A 120.0 . . C53 C58 H58A 120.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Al1 C1 1.984(3) . Al1 C17 2.024(3) 3_675 Al1 P1 2.5325(10) . Al1 H1 1.37(3) . P1 C17 1.806(2) . P1 C31 1.827(3) . P1 C25 1.833(3) . N1 C6 1.454(4) . N1 C7 1.491(4) . N1 C11 1.492(4) . C1 C2 1.396(4) . C1 C6 1.405(4) . C2 C3 1.385(4) . C2 H2A 0.9500 . C3 C4 1.378(5) . C3 H3A 0.9500 . C4 C5 1.381(5) . C4 H4A 0.9500 . C5 C6 1.389(4) . C5 H5A 0.9500 . C7 C12 1.520(5) . C7 C8 1.543(5) . C7 C13 1.554(5) . C8 C9 1.522(7) . C8 H8A 0.9900 . C8 H8B 0.9900 . C9 C10 1.493(8) . C9 H9A 0.9900 . C9 H9B 0.9900 . C10 C11 1.530(5) . C10 H10A 0.9900 . C10 H10B 0.9900 . C11 C14 1.520(5) . C11 C15 1.544(5) . 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 . C17 C18 1.347(4) . C17 Al1 2.023(3) 3_675 C18 C19 1.473(4) . C18 H18A 0.9500 . C19 C20 1.389(4) . C19 C24 1.400(4) . C20 C21 1.368(5) . C20 H20A 0.9500 . C21 C22 1.381(6) . C21 H21A 0.9500 . C22 C23 1.377(5) . C22 H22A 0.9500 . C23 C24 1.384(4) . C23 H23A 0.9500 . C24 H24A 0.9500 . C25 C30 1.384(4) . C25 C26 1.389(4) . C26 C27 1.378(5) . C26 H26A 0.9500 . C27 C28 1.374(5) . C27 H27A 0.9500 . C28 C29 1.377(5) . C28 H28A 0.9500 . C29 C30 1.381(4) . C29 H29A 0.9500 . C30 H30A 0.9500 . C31 C36 1.386(4) . C31 C32 1.394(4) . C32 C33 1.385(4) . C32 H32A 0.9500 . C33 C34 1.387(6) . C33 H33A 0.9500 . C34 C35 1.364(6) . C34 H34A 0.9500 . C35 C36 1.389(5) . C35 H35A 0.9500 . C36 H36A 0.9500 . C41 C42 1.3900 . C41 C46 1.3900 . C41 H41A 0.9500 . C42 C43 1.3900 . C42 H42A 0.9500 . C43 C44 1.3900 . C43 H43A 0.9500 . C44 C45 1.3900 . C44 H44A 0.9500 . C45 C46 1.3900 . C45 H45A 0.9500 . C46 H46A 0.9500 . C47 C48 1.3900 . C47 C52 1.3900 . C47 H47A 0.9500 . C48 C49 1.3900 . C48 H48A 0.9500 . C49 C50 1.3900 . C49 H49A 0.9500 . C50 C51 1.3900 . C50 H50A 0.9500 . C51 C52 1.3900 . C51 H51A 0.9500 . C52 H52A 0.9500 . C53 C54 1.3900 . C53 C58 1.3900 . C53 H53A 0.9500 . C54 C55 1.3900 . C54 H54A 0.9500 . C55 C56 1.3900 . C55 H55A 0.9500 . C56 C57 1.3900 . C56 H56A 0.9500 . C57 C58 1.3900 . C57 H57A 0.9500 . C58 H58A 0.9500 .