#------------------------------------------------------------------------------ #$Date: 2018-01-17 04:10:52 +0200 (Wed, 17 Jan 2018) $ #$Revision: 205286 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/11/7121147.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_7121147 loop_ _publ_author_name 'Pollard, Victoria A.' 'Orr, Samantha A.' 'McLellan, Ross' 'Kennedy, Alan R.' 'Hevia, Eva' 'Mulvey, Robert E.' _publ_section_title ; Lithium diamidodihydridoaluminates: bimetallic cooperativity in catalytic hydroboration and metallation applications ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C7CC08214B _journal_year 2018 _chemical_formula_sum 'C34 H66 Al Li N2 O4 Si4' _chemical_formula_weight 713.16 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2017-10-12 deposited with the CCDC. 2017-11-29 downloaded from the CCDC. ; _cell_angle_alpha 77.340(5) _cell_angle_beta 72.377(5) _cell_angle_gamma 67.344(6) _cell_formula_units_Z 2 _cell_length_a 11.2443(6) _cell_length_b 13.0965(8) _cell_length_c 16.3279(10) _cell_measurement_reflns_used 9435 _cell_measurement_temperature 123(2) _cell_measurement_theta_max 72.9000 _cell_measurement_theta_min 4.3860 _cell_volume 2100.4(2) _computing_cell_refinement CrysalisPro _computing_data_collection CrysalisPro _computing_data_reduction CrysalisPro _computing_publication_material SHELXL _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution SIR92 _diffrn_ambient_temperature 123(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.964 _diffrn_measurement_device_type 'Oxford Diffraction Gemini S' _diffrn_measurement_method 'omega scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0637 _diffrn_reflns_av_unetI/netI 0.0602 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.964 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 18846 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.964 _diffrn_reflns_theta_full 70.000 _diffrn_reflns_theta_max 74.246 _diffrn_reflns_theta_min 3.682 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 1.787 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.73440 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.128 _exptl_crystal_description block _exptl_crystal_F_000 776 _exptl_crystal_size_max .3 _exptl_crystal_size_mid .2 _exptl_crystal_size_min .1 _refine_diff_density_max 0.479 _refine_diff_density_min -0.394 _refine_diff_density_rms 0.071 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 453 _refine_ls_number_reflns 8238 _refine_ls_number_restraints 92 _refine_ls_restrained_S_all 1.068 _refine_ls_R_factor_all 0.0588 _refine_ls_R_factor_gt 0.0500 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+0.6997P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1382 _refine_ls_wR_factor_ref 0.1539 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7082 _reflns_number_total 8238 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7cc08214b2.cif _cod_data_source_block VP1706 _cod_database_code 7121147 _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_res_file ; shelx.res created by SHELXL-2014/7 TITL CELL 1.54184 11.2443 13.0965 16.3279 77.340 72.377 67.344 ZERR 2.00 0.0006 0.0008 0.0010 0.005 0.005 0.006 LATT 1 SFAC AL LI SI O N C H UNIT 2 2 8 8 4 68 132 MERG 2 OMIT -3.00 180.00 OMIT 1 2 13 FREE Al1 Li1 dfix 1.53 .01 c27 c28 c28 c29 c29 c30 c27a c28a c28a c29a c29a c30a dfix 1.53 .01 c31 c32 c33 c32 c34 c33 c31a c32a c33a c32a c34a c33a eadp c27 c27a eadp c28 c28a eadp c29 c29a eadp c30 c30a eadp c31 c31a eadp c32 c32a eadp c33 c33a eadp c34 c34a DELU 0.010 0.010 O4 C31 C32 C33 C34 SIMU 0.020 0.020 1.700 O4 C31 C32 C33 C34 DELU 0.010 0.010 O3 C27 C28 C29 C30 SIMU 0.020 0.020 1.700 O3 C27 C28 C29 C30 FMAP 2 PLAN 20 ACTA 140.00 BOND $H CONF L.S. 8 TEMP -150.00 WGHT 0.082700 0.699700 FVAR 6.40037 0.25205 0.70525 AL1 1 0.699141 0.297710 0.754823 11.00000 0.02078 0.02101 = 0.02860 -0.00494 -0.00853 -0.00523 LI1 2 0.730187 0.077046 0.751932 11.00000 0.02787 0.02164 = 0.03558 -0.00168 -0.00692 -0.00699 SI1 3 0.481628 0.522642 0.708664 11.00000 0.03205 0.02253 = 0.04504 -0.00567 -0.01779 -0.00114 SI2 3 0.397596 0.358022 0.847352 11.00000 0.01997 0.03068 = 0.04123 -0.01094 -0.00864 -0.00489 SI3 3 0.807734 0.445334 0.815348 11.00000 0.02558 0.02876 = 0.04250 -0.01185 -0.00850 -0.00990 SI4 3 0.974684 0.328650 0.660701 11.00000 0.02695 0.02628 = 0.03735 -0.00434 -0.00236 -0.01074 O1 4 0.733367 0.172401 0.828578 11.00000 0.02385 0.02631 = 0.03196 -0.00405 -0.01030 -0.00750 O2 4 0.716088 0.217813 0.673295 11.00000 0.02853 0.02257 = 0.02963 -0.00490 -0.01144 -0.00528 O3 4 0.585225 0.010156 0.777673 11.00000 0.02822 0.03828 = 0.03849 -0.00586 -0.00618 -0.01640 O4 4 0.882684 -0.056959 0.722237 11.00000 0.02669 0.02262 = 0.04838 -0.00648 -0.00338 -0.00688 N1 5 0.525263 0.398724 0.775634 11.00000 0.02142 0.02523 = 0.03682 -0.00847 -0.01078 -0.00316 N2 5 0.827189 0.361730 0.739904 11.00000 0.02376 0.02389 = 0.03388 -0.00522 -0.00721 -0.00924 C1 6 0.625092 0.541256 0.618856 11.00000 0.04634 0.03228 = 0.04822 0.00106 -0.01863 -0.00694 AFIX 137 H1A 7 0.704334 0.517176 0.641416 11.00000 -1.50000 H1B 7 0.603665 0.619968 0.595198 11.00000 -1.50000 H1C 7 0.642151 0.496338 0.573083 11.00000 -1.50000 AFIX 0 C2 6 0.410985 0.649252 0.768374 11.00000 0.04584 0.02645 = 0.07032 -0.01720 -0.01961 -0.00191 AFIX 137 H2A 7 0.318065 0.659949 0.798635 11.00000 -1.50000 H2B 7 0.415916 0.715048 0.727035 11.00000 -1.50000 H2C 7 0.462262 0.638559 0.810483 11.00000 -1.50000 AFIX 0 C3 6 0.353394 0.534094 0.651719 11.00000 0.04415 0.03153 = 0.05641 -0.00647 -0.03010 0.00311 AFIX 137 H3A 7 0.388839 0.473852 0.615035 11.00000 -1.50000 H3B 7 0.331600 0.606128 0.615800 11.00000 -1.50000 H3C 7 0.273046 0.528257 0.694703 11.00000 -1.50000 AFIX 0 C4 6 0.244822 0.477427 0.888436 11.00000 0.02681 0.04261 = 0.05390 -0.02090 -0.00957 -0.00109 AFIX 137 H4A 7 0.268672 0.523879 0.915863 11.00000 -1.50000 H4B 7 0.179264 0.448313 0.930878 11.00000 -1.50000 H4C 7 0.206942 0.522291 0.839969 11.00000 -1.50000 AFIX 0 C5 6 0.345397 0.273052 0.796078 11.00000 0.02889 0.03769 = 0.05961 -0.01752 -0.01146 -0.01112 AFIX 137 H5A 7 0.311565 0.318079 0.746184 11.00000 -1.50000 H5B 7 0.275412 0.249024 0.838272 11.00000 -1.50000 H5C 7 0.421843 0.207498 0.776892 11.00000 -1.50000 AFIX 0 C6 6 0.443602 0.272550 0.948465 11.00000 0.02707 0.04651 = 0.04314 -0.00143 -0.00600 -0.01344 AFIX 137 H6A 7 0.514863 0.202155 0.933864 11.00000 -1.50000 H6B 7 0.365858 0.257081 0.988095 11.00000 -1.50000 H6C 7 0.474159 0.313687 0.976347 11.00000 -1.50000 AFIX 0 C7 6 0.669803 0.439975 0.913714 11.00000 0.03185 0.04340 = 0.04493 -0.02131 -0.00649 -0.01161 AFIX 137 H7A 7 0.587601 0.457437 0.895996 11.00000 -1.50000 H7B 7 0.657101 0.494533 0.950975 11.00000 -1.50000 H7C 7 0.692618 0.365154 0.945581 11.00000 -1.50000 AFIX 0 C8 6 0.769435 0.597284 0.772543 11.00000 0.04660 0.02760 = 0.07040 -0.01394 -0.01366 -0.01207 AFIX 137 H8A 7 0.838500 0.605757 0.720633 11.00000 -1.50000 H8B 7 0.766821 0.638539 0.816778 11.00000 -1.50000 H8C 7 0.683055 0.626630 0.757943 11.00000 -1.50000 AFIX 0 C9 6 0.960369 0.404167 0.857051 11.00000 0.03185 0.05308 = 0.05101 -0.01529 -0.01474 -0.01623 AFIX 137 H9A 7 0.984911 0.325436 0.880847 11.00000 -1.50000 H9B 7 0.942128 0.449953 0.902498 11.00000 -1.50000 H9C 7 1.033642 0.415652 0.809549 11.00000 -1.50000 AFIX 0 C10 6 1.041536 0.446339 0.621148 11.00000 0.04458 0.04114 = 0.05571 -0.00651 0.00183 -0.02475 AFIX 137 H10A 7 0.974627 0.511847 0.599302 11.00000 -1.50000 H10B 7 1.122072 0.424208 0.574540 11.00000 -1.50000 H10C 7 1.062828 0.464435 0.668943 11.00000 -1.50000 AFIX 0 C11 6 1.108821 0.206327 0.699402 11.00000 0.02856 0.03256 = 0.05424 -0.00758 -0.00820 -0.00579 AFIX 137 H11A 7 1.120501 0.220813 0.752347 11.00000 -1.50000 H11B 7 1.192230 0.194573 0.654647 11.00000 -1.50000 H11C 7 1.083872 0.139632 0.711448 11.00000 -1.50000 AFIX 0 C12 6 0.959907 0.292645 0.560158 11.00000 0.04236 0.03743 = 0.03205 -0.00697 -0.00087 -0.01408 AFIX 137 H12A 7 0.933258 0.226644 0.574317 11.00000 -1.50000 H12B 7 1.045808 0.277087 0.517667 11.00000 -1.50000 H12C 7 0.892925 0.355371 0.535895 11.00000 -1.50000 AFIX 0 C13 6 0.800275 0.150012 0.894749 11.00000 0.03100 0.03066 = 0.03169 -0.00601 -0.01320 -0.00758 AFIX 23 H13A 7 0.734393 0.174463 0.948995 11.00000 -1.20000 H13B 7 0.860768 0.193484 0.878516 11.00000 -1.20000 AFIX 0 C14 6 0.879898 0.027134 0.910414 11.00000 0.02781 0.03106 = 0.02765 -0.00208 -0.01057 -0.00881 C15 6 1.018137 -0.009898 0.891873 11.00000 0.03040 0.03820 = 0.04035 -0.00007 -0.01071 -0.01311 AFIX 43 H15 7 1.063011 0.042363 0.868971 11.00000 -1.20000 AFIX 0 C16 6 1.090873 -0.121751 0.906377 11.00000 0.02937 0.04268 = 0.04590 -0.00305 -0.01293 -0.00406 AFIX 43 H16 7 1.185094 -0.145763 0.893127 11.00000 -1.20000 AFIX 0 C17 6 1.027063 -0.198623 0.940035 11.00000 0.04507 0.03140 = 0.04295 -0.00044 -0.01568 -0.00309 AFIX 43 H17 7 1.076876 -0.275576 0.949478 11.00000 -1.20000 AFIX 0 C18 6 0.889629 -0.162303 0.959878 11.00000 0.04634 0.03526 = 0.05630 0.00474 -0.01433 -0.01823 AFIX 43 H18 7 0.844864 -0.214506 0.983850 11.00000 -1.20000 AFIX 0 C19 6 0.816730 -0.049803 0.944910 11.00000 0.02961 0.03632 = 0.04629 0.00110 -0.01009 -0.01313 AFIX 43 H19 7 0.722486 -0.025815 0.958612 11.00000 -1.20000 AFIX 0 C20 6 0.651599 0.261689 0.605066 11.00000 0.04274 0.02564 = 0.03655 -0.00584 -0.01926 -0.00502 AFIX 23 H20A 7 0.693262 0.313250 0.563999 11.00000 -1.20000 H20B 7 0.557506 0.305426 0.628845 11.00000 -1.20000 AFIX 0 C21 6 0.656660 0.173936 0.556432 11.00000 0.03726 0.03240 = 0.02667 -0.00631 -0.00578 -0.01331 C22 6 0.557142 0.197754 0.514706 11.00000 0.04577 0.03820 = 0.03675 -0.00284 -0.01539 -0.01570 AFIX 43 H22 7 0.485406 0.266588 0.519982 11.00000 -1.20000 AFIX 0 C23 6 0.560661 0.122532 0.465286 11.00000 0.06669 0.05907 = 0.04638 -0.01108 -0.02251 -0.02818 AFIX 43 H23 7 0.493042 0.140872 0.435585 11.00000 -1.20000 AFIX 0 C24 6 0.661692 0.021763 0.459311 11.00000 0.07956 0.05875 = 0.04467 -0.02045 -0.00827 -0.03831 AFIX 43 H24 7 0.663476 -0.030225 0.426111 11.00000 -1.20000 AFIX 0 C25 6 0.759913 -0.004015 0.501088 11.00000 0.05894 0.03260 = 0.03757 -0.01102 0.00462 -0.01450 AFIX 43 H25 7 0.829439 -0.074222 0.497071 11.00000 -1.20000 AFIX 0 C26 6 0.759013 0.072134 0.549778 11.00000 0.03862 0.03589 = 0.03547 -0.01052 -0.00260 -0.00887 AFIX 43 H26 7 0.828187 0.054086 0.578079 11.00000 -1.20000 AFIX 0 PART 1 C27 6 0.519232 0.005368 0.716427 21.00000 0.04274 0.04714 = 0.03850 -0.00688 -0.00992 -0.02330 AFIX 23 H27A 7 0.583163 -0.017763 0.661242 21.00000 -1.20000 H27B 7 0.450730 0.078035 0.704738 21.00000 -1.20000 AFIX 0 C28 6 0.457038 -0.082630 0.763557 21.00000 0.03119 0.03753 = 0.04780 -0.00684 -0.00809 -0.01579 AFIX 23 H28A 7 0.523975 -0.158636 0.762660 21.00000 -1.20000 H28B 7 0.384895 -0.079076 0.739027 21.00000 -1.20000 AFIX 0 C29 6 0.403464 -0.046689 0.854580 21.00000 0.05704 0.05560 = 0.04453 0.00227 -0.01292 -0.03649 AFIX 23 H29A 7 0.319730 0.018008 0.859896 21.00000 -1.20000 H29B 7 0.390759 -0.108478 0.899587 21.00000 -1.20000 AFIX 0 C30 6 0.520604 -0.015907 0.856506 21.00000 0.04466 0.04476 = 0.03588 0.00862 -0.01490 -0.02657 AFIX 23 H30A 7 0.487597 0.048120 0.890088 21.00000 -1.20000 H30B 7 0.581890 -0.079590 0.885733 21.00000 -1.20000 AFIX 0 C31 6 0.875905 -0.164838 0.730864 31.00000 0.03375 0.01965 = 0.08160 -0.01000 -0.00424 -0.00662 AFIX 23 H31A 7 0.830177 -0.167928 0.688789 31.00000 -1.20000 H31B 7 0.825967 -0.183588 0.789925 31.00000 -1.20000 AFIX 0 C32 6 1.019153 -0.247289 0.713471 31.00000 0.03786 0.02258 = 0.06460 -0.00189 -0.00431 -0.00341 AFIX 23 H32A 7 1.052195 -0.273446 0.766780 31.00000 -1.20000 H32B 7 1.027514 -0.312257 0.687758 31.00000 -1.20000 AFIX 0 C33 6 1.090081 -0.174235 0.649651 31.00000 0.03460 0.03714 = 0.06624 -0.01850 0.00688 -0.00866 AFIX 23 H33A 7 1.079033 -0.167864 0.590638 31.00000 -1.20000 H33B 7 1.185932 -0.202329 0.648159 31.00000 -1.20000 AFIX 0 C34 6 1.017599 -0.063219 0.687973 31.00000 0.02667 0.03159 = 0.04010 0.00011 -0.00571 -0.01020 AFIX 23 H34A 7 1.056447 -0.061145 0.734237 31.00000 -1.20000 H34B 7 1.024023 -0.000195 0.642642 31.00000 -1.20000 AFIX 0 PART 2 C27A 6 0.526451 -0.013153 0.719491 -21.00000 0.04274 0.04714 = 0.03850 -0.00688 -0.00992 -0.02330 AFIX 23 H27C 7 0.589328 -0.078336 0.689298 -21.00000 -1.20000 H27D 7 0.502729 0.051773 0.675678 -21.00000 -1.20000 AFIX 0 C28A 6 0.403256 -0.037132 0.775265 -21.00000 0.03119 0.03753 = 0.04780 -0.00684 -0.00809 -0.01579 AFIX 23 H28C 7 0.327239 0.032359 0.788395 -21.00000 -1.20000 H28D 7 0.378005 -0.083448 0.747735 -21.00000 -1.20000 AFIX 0 C29A 6 0.451061 -0.100187 0.855277 -21.00000 0.05704 0.05560 = 0.04453 0.00227 -0.01292 -0.03649 AFIX 23 H29C 7 0.375337 -0.096837 0.906374 -21.00000 -1.20000 H29D 7 0.503831 -0.179189 0.847086 -21.00000 -1.20000 AFIX 0 C30A 6 0.536086 -0.040483 0.865650 -21.00000 0.04466 0.04476 = 0.03588 0.00862 -0.01490 -0.02657 AFIX 23 H30C 7 0.482936 0.017700 0.904914 -21.00000 -1.20000 H30D 7 0.611242 -0.093614 0.889663 -21.00000 -1.20000 AFIX 0 C31A 6 0.882241 -0.173134 0.732198 -31.00000 0.03375 0.01965 = 0.08160 -0.01000 -0.00424 -0.00662 AFIX 23 H31C 7 0.805549 -0.175084 0.715552 -31.00000 -1.20000 H31D 7 0.882888 -0.210288 0.791878 -31.00000 -1.20000 AFIX 0 C32A 6 1.013739 -0.224229 0.667725 -31.00000 0.03786 0.02258 = 0.06460 -0.00189 -0.00431 -0.00341 AFIX 23 H32C 7 1.047368 -0.306509 0.679352 -31.00000 -1.20000 H32D 7 1.004608 -0.202409 0.607321 -31.00000 -1.20000 AFIX 0 C33A 6 1.103491 -0.173396 0.685577 -31.00000 0.03460 0.03714 = 0.06624 -0.01850 0.00688 -0.00866 AFIX 23 H33C 7 1.191237 -0.190844 0.643659 -31.00000 -1.20000 H33D 7 1.115448 -0.196277 0.745333 -31.00000 -1.20000 AFIX 0 C34A 6 1.016905 -0.051009 0.671883 -31.00000 0.02667 0.03159 = 0.04010 0.00011 -0.00571 -0.01020 AFIX 23 H34C 7 1.043362 -0.002267 0.696079 -31.00000 -1.20000 H34D 7 1.019385 -0.024894 0.609914 -31.00000 -1.20000 AFIX 0 HKLF 4 REM REM R1 = 0.0500 for 7082 Fo > 4sig(Fo) and 0.0588 for all 8238 data REM 453 parameters refined using 92 restraints END WGHT 0.0818 0.7252 REM Highest difference peak 0.479, deepest hole -0.394, 1-sigma level 0.071 Q1 1 0.4680 0.3791 0.8023 11.00000 0.05 0.48 Q2 1 0.8124 0.3740 0.7882 11.00000 0.05 0.47 Q3 1 0.9805 0.3250 0.5951 11.00000 0.05 0.44 Q4 1 0.7438 0.4396 0.8713 11.00000 0.05 0.43 Q5 1 0.6736 0.2131 0.5626 11.00000 0.05 0.42 Q6 1 0.7137 0.2784 0.6926 11.00000 0.05 0.39 Q7 1 0.7629 0.3362 0.7486 11.00000 0.05 0.39 Q8 1 0.8741 0.3390 0.7144 11.00000 0.05 0.39 Q9 1 0.5591 0.5237 0.6486 11.00000 0.05 0.38 Q10 1 1.0118 0.3776 0.6520 11.00000 0.05 0.38 Q11 1 0.4517 0.5853 0.7392 11.00000 0.05 0.37 Q12 1 0.7005 0.2310 0.7138 11.00000 0.05 0.36 Q13 1 0.4188 0.3310 0.9023 11.00000 0.05 0.34 Q14 1 0.5540 0.3993 0.7928 11.00000 0.05 0.34 Q15 1 0.7529 0.1208 0.7997 11.00000 0.05 0.32 Q16 1 0.4157 0.5339 0.6692 11.00000 0.05 0.30 Q17 1 0.5817 -0.0397 0.9072 11.00000 0.05 0.29 Q18 1 1.0285 0.2396 0.6862 11.00000 0.05 0.28 Q19 1 0.6871 0.1839 0.6757 11.00000 0.05 0.28 Q20 1 0.5158 0.4153 0.7318 11.00000 0.05 0.28 ; _shelx_res_checksum 55124 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Al1 Al 0.69914(5) 0.29771(5) 0.75482(4) 0.02311(14) Uani 1 1 d . . . . . Li1 Li 0.7302(3) 0.0770(3) 0.7519(2) 0.0293(7) Uani 1 1 d . . . . . Si1 Si 0.48163(6) 0.52264(5) 0.70866(4) 0.03348(15) Uani 1 1 d . . . . . Si2 Si 0.39760(5) 0.35802(5) 0.84735(4) 0.03039(15) Uani 1 1 d . . . . . Si3 Si 0.80773(6) 0.44533(5) 0.81535(4) 0.03074(15) Uani 1 1 d . . . . . Si4 Si 0.97468(6) 0.32865(5) 0.66070(4) 0.03088(15) Uani 1 1 d . . . . . O1 O 0.73337(14) 0.17240(12) 0.82858(9) 0.0268(3) Uani 1 1 d . . . . . O2 O 0.71609(14) 0.21781(11) 0.67329(9) 0.0266(3) Uani 1 1 d . . . . . O3 O 0.58523(15) 0.01016(13) 0.77767(10) 0.0336(3) Uani 1 1 d . U . . . O4 O 0.88268(15) -0.05696(12) 0.72224(11) 0.0340(3) Uani 1 1 d . U . . . N1 N 0.52526(16) 0.39872(14) 0.77563(11) 0.0276(4) Uani 1 1 d . . . . . N2 N 0.82719(17) 0.36173(14) 0.73990(11) 0.0265(3) Uani 1 1 d . . . . . C1 C 0.6251(3) 0.5413(2) 0.61886(17) 0.0436(5) Uani 1 1 d . . . . . H1A H 0.7043 0.5172 0.6414 0.065 Uiso 1 1 calc R U . . . H1B H 0.6037 0.6200 0.5952 0.065 Uiso 1 1 calc R U . . . H1C H 0.6422 0.4963 0.5731 0.065 Uiso 1 1 calc R U . . . C2 C 0.4110(3) 0.6493(2) 0.7684(2) 0.0476(6) Uani 1 1 d . . . . . H2A H 0.3181 0.6599 0.7986 0.071 Uiso 1 1 calc R U . . . H2B H 0.4159 0.7150 0.7270 0.071 Uiso 1 1 calc R U . . . H2C H 0.4623 0.6386 0.8105 0.071 Uiso 1 1 calc R U . . . C3 C 0.3534(3) 0.5341(2) 0.65172(18) 0.0446(6) Uani 1 1 d . . . . . H3A H 0.3888 0.4739 0.6150 0.067 Uiso 1 1 calc R U . . . H3B H 0.3316 0.6061 0.6158 0.067 Uiso 1 1 calc R U . . . H3C H 0.2730 0.5283 0.6947 0.067 Uiso 1 1 calc R U . . . C4 C 0.2448(2) 0.4774(2) 0.88844(17) 0.0420(5) Uani 1 1 d . . . . . H4A H 0.2687 0.5239 0.9159 0.063 Uiso 1 1 calc R U . . . H4B H 0.1793 0.4483 0.9309 0.063 Uiso 1 1 calc R U . . . H4C H 0.2069 0.5223 0.8400 0.063 Uiso 1 1 calc R U . . . C5 C 0.3454(2) 0.2731(2) 0.79608(18) 0.0400(5) Uani 1 1 d . . . . . H5A H 0.3116 0.3181 0.7462 0.060 Uiso 1 1 calc R U . . . H5B H 0.2754 0.2490 0.8383 0.060 Uiso 1 1 calc R U . . . H5C H 0.4218 0.2075 0.7769 0.060 Uiso 1 1 calc R U . . . C6 C 0.4436(2) 0.2725(2) 0.94847(16) 0.0399(5) Uani 1 1 d . . . . . H6A H 0.5149 0.2022 0.9339 0.060 Uiso 1 1 calc R U . . . H6B H 0.3659 0.2571 0.9881 0.060 Uiso 1 1 calc R U . . . H6C H 0.4742 0.3137 0.9763 0.060 Uiso 1 1 calc R U . . . C7 C 0.6698(2) 0.4400(2) 0.91371(16) 0.0384(5) Uani 1 1 d . . . . . H7A H 0.5876 0.4574 0.8960 0.058 Uiso 1 1 calc R U . . . H7B H 0.6571 0.4945 0.9510 0.058 Uiso 1 1 calc R U . . . H7C H 0.6926 0.3652 0.9456 0.058 Uiso 1 1 calc R U . . . C8 C 0.7694(3) 0.5973(2) 0.7725(2) 0.0471(6) Uani 1 1 d . . . . . H8A H 0.8385 0.6058 0.7206 0.071 Uiso 1 1 calc R U . . . H8B H 0.7668 0.6385 0.8168 0.071 Uiso 1 1 calc R U . . . H8C H 0.6831 0.6266 0.7579 0.071 Uiso 1 1 calc R U . . . C9 C 0.9604(2) 0.4042(2) 0.85705(17) 0.0421(5) Uani 1 1 d . . . . . H9A H 0.9849 0.3254 0.8808 0.063 Uiso 1 1 calc R U . . . H9B H 0.9421 0.4500 0.9025 0.063 Uiso 1 1 calc R U . . . H9C H 1.0336 0.4157 0.8095 0.063 Uiso 1 1 calc R U . . . C10 C 1.0415(3) 0.4463(2) 0.62115(18) 0.0472(6) Uani 1 1 d . . . . . H10A H 0.9746 0.5118 0.5993 0.071 Uiso 1 1 calc R U . . . H10B H 1.1221 0.4242 0.5745 0.071 Uiso 1 1 calc R U . . . H10C H 1.0628 0.4644 0.6689 0.071 Uiso 1 1 calc R U . . . C11 C 1.1088(2) 0.2063(2) 0.69940(17) 0.0399(5) Uani 1 1 d . . . . . H11A H 1.1205 0.2208 0.7523 0.060 Uiso 1 1 calc R U . . . H11B H 1.1922 0.1946 0.6546 0.060 Uiso 1 1 calc R U . . . H11C H 1.0839 0.1396 0.7114 0.060 Uiso 1 1 calc R U . . . C12 C 0.9599(2) 0.2926(2) 0.56016(14) 0.0386(5) Uani 1 1 d . . . . . H12A H 0.9333 0.2266 0.5743 0.058 Uiso 1 1 calc R U . . . H12B H 1.0458 0.2771 0.5177 0.058 Uiso 1 1 calc R U . . . H12C H 0.8929 0.3554 0.5359 0.058 Uiso 1 1 calc R U . . . C13 C 0.8003(2) 0.15001(18) 0.89475(13) 0.0303(4) Uani 1 1 d . . . . . H13A H 0.7344 0.1745 0.9490 0.036 Uiso 1 1 calc R U . . . H13B H 0.8608 0.1935 0.8785 0.036 Uiso 1 1 calc R U . . . C14 C 0.8799(2) 0.02713(18) 0.91041(13) 0.0286(4) Uani 1 1 d . . . . . C15 C 1.0181(2) -0.0099(2) 0.89187(15) 0.0361(5) Uani 1 1 d . . . . . H15 H 1.0630 0.0424 0.8690 0.043 Uiso 1 1 calc R U . . . C16 C 1.0909(2) -0.1218(2) 0.90638(16) 0.0414(5) Uani 1 1 d . . . . . H16 H 1.1851 -0.1458 0.8931 0.050 Uiso 1 1 calc R U . . . C17 C 1.0271(3) -0.1986(2) 0.94004(16) 0.0424(5) Uani 1 1 d . . . . . H17 H 1.0769 -0.2756 0.9495 0.051 Uiso 1 1 calc R U . . . C18 C 0.8896(3) -0.1623(2) 0.95988(18) 0.0459(6) Uani 1 1 d . . . . . H18 H 0.8449 -0.2145 0.9838 0.055 Uiso 1 1 calc R U . . . C19 C 0.8167(2) -0.0498(2) 0.94491(16) 0.0376(5) Uani 1 1 d . . . . . H19 H 0.7225 -0.0258 0.9586 0.045 Uiso 1 1 calc R U . . . C20 C 0.6516(2) 0.26169(18) 0.60507(14) 0.0344(5) Uani 1 1 d . . . . . H20A H 0.6933 0.3132 0.5640 0.041 Uiso 1 1 calc R U . . . H20B H 0.5575 0.3054 0.6288 0.041 Uiso 1 1 calc R U . . . C21 C 0.6567(2) 0.17394(18) 0.55643(13) 0.0317(4) Uani 1 1 d . . . . . C22 C 0.5571(3) 0.1978(2) 0.51471(15) 0.0388(5) Uani 1 1 d . . . . . H22 H 0.4854 0.2666 0.5200 0.047 Uiso 1 1 calc R U . . . C23 C 0.5607(3) 0.1225(3) 0.46529(18) 0.0524(7) Uani 1 1 d . . . . . H23 H 0.4930 0.1409 0.4356 0.063 Uiso 1 1 calc R U . . . C24 C 0.6617(3) 0.0218(3) 0.45931(18) 0.0556(7) Uani 1 1 d . . . . . H24 H 0.6635 -0.0302 0.4261 0.067 Uiso 1 1 calc R U . . . C25 C 0.7599(3) -0.0040(2) 0.50109(16) 0.0461(6) Uani 1 1 d . . . . . H25 H 0.8294 -0.0742 0.4971 0.055 Uiso 1 1 calc R U . . . C26 C 0.7590(2) 0.0721(2) 0.54978(15) 0.0383(5) Uani 1 1 d . . . . . H26 H 0.8282 0.0541 0.5781 0.046 Uiso 1 1 calc R U . . . C27 C 0.519(4) 0.005(3) 0.716(3) 0.0400(12) Uani 0.252(6) 1 d D U P A 1 H27A H 0.5832 -0.0178 0.6612 0.048 Uiso 0.252(6) 1 calc R U P A 1 H27B H 0.4507 0.0780 0.7047 0.048 Uiso 0.252(6) 1 calc R U P A 1 C28 C 0.4570(12) -0.0826(10) 0.7636(6) 0.0376(8) Uani 0.252(6) 1 d D U P A 1 H28A H 0.5240 -0.1586 0.7627 0.045 Uiso 0.252(6) 1 calc R U P A 1 H28B H 0.3849 -0.0791 0.7390 0.045 Uiso 0.252(6) 1 calc R U P A 1 C29 C 0.4035(14) -0.0467(12) 0.8546(7) 0.0482(10) Uani 0.252(6) 1 d D U P A 1 H29A H 0.3197 0.0180 0.8599 0.058 Uiso 0.252(6) 1 calc R U P A 1 H29B H 0.3908 -0.1085 0.8996 0.058 Uiso 0.252(6) 1 calc R U P A 1 C30 C 0.521(2) -0.016(2) 0.857(2) 0.0393(12) Uani 0.252(6) 1 d D U P A 1 H30A H 0.4876 0.0481 0.8901 0.047 Uiso 0.252(6) 1 calc R U P A 1 H30B H 0.5819 -0.0796 0.8857 0.047 Uiso 0.252(6) 1 calc R U P A 1 C31 C 0.8759(12) -0.1648(19) 0.7309(10) 0.0474(11) Uani 0.705(6) 1 d D U P B 1 H31A H 0.8302 -0.1679 0.6888 0.057 Uiso 0.705(6) 1 calc R U P B 1 H31B H 0.8260 -0.1836 0.7899 0.057 Uiso 0.705(6) 1 calc R U P B 1 C32 C 1.0192(4) -0.2473(3) 0.7135(3) 0.0463(10) Uani 0.705(6) 1 d D U P B 1 H32A H 1.0522 -0.2734 0.7668 0.056 Uiso 0.705(6) 1 calc R U P B 1 H32B H 1.0275 -0.3123 0.6878 0.056 Uiso 0.705(6) 1 calc R U P B 1 C33 C 1.0901(5) -0.1742(4) 0.6497(3) 0.0496(12) Uani 0.705(6) 1 d D U P B 1 H33A H 1.0790 -0.1679 0.5906 0.059 Uiso 0.705(6) 1 calc R U P B 1 H33B H 1.1859 -0.2023 0.6482 0.059 Uiso 0.705(6) 1 calc R U P B 1 C34 C 1.0176(11) -0.0632(5) 0.6880(5) 0.0340(13) Uani 0.705(6) 1 d D U P B 1 H34A H 1.0564 -0.0611 0.7342 0.041 Uiso 0.705(6) 1 calc R U P B 1 H34B H 1.0240 -0.0002 0.6426 0.041 Uiso 0.705(6) 1 calc R U P B 1 C27A C 0.5265(11) -0.0132(7) 0.7195(9) 0.0400(12) Uani 0.748(6) 1 d D . P A 2 H27C H 0.5893 -0.0783 0.6893 0.048 Uiso 0.748(6) 1 calc R U P A 2 H27D H 0.5027 0.0518 0.6757 0.048 Uiso 0.748(6) 1 calc R U P A 2 C28A C 0.4033(4) -0.0371(3) 0.7753(2) 0.0376(8) Uani 0.748(6) 1 d D . P A 2 H28C H 0.3272 0.0324 0.7884 0.045 Uiso 0.748(6) 1 calc R U P A 2 H28D H 0.3780 -0.0834 0.7477 0.045 Uiso 0.748(6) 1 calc R U P A 2 C29A C 0.4511(5) -0.1002(4) 0.8553(2) 0.0482(10) Uani 0.748(6) 1 d D . P A 2 H29C H 0.3753 -0.0968 0.9064 0.058 Uiso 0.748(6) 1 calc R U P A 2 H29D H 0.5038 -0.1792 0.8471 0.058 Uiso 0.748(6) 1 calc R U P A 2 C30A C 0.5361(7) -0.0405(5) 0.8656(6) 0.0393(12) Uani 0.748(6) 1 d D . P A 2 H30C H 0.4829 0.0177 0.9049 0.047 Uiso 0.748(6) 1 calc R U P A 2 H30D H 0.6112 -0.0936 0.8897 0.047 Uiso 0.748(6) 1 calc R U P A 2 C31A C 0.882(3) -0.173(5) 0.732(2) 0.0474(11) Uani 0.295(6) 1 d D . P B 2 H31C H 0.8055 -0.1751 0.7156 0.057 Uiso 0.295(6) 1 calc R U P B 2 H31D H 0.8829 -0.2103 0.7919 0.057 Uiso 0.295(6) 1 calc R U P B 2 C32A C 1.0137(9) -0.2242(8) 0.6677(8) 0.0463(10) Uani 0.295(6) 1 d D . P B 2 H32C H 1.0474 -0.3065 0.6794 0.056 Uiso 0.295(6) 1 calc R U P B 2 H32D H 1.0046 -0.2024 0.6073 0.056 Uiso 0.295(6) 1 calc R U P B 2 C33A C 1.1035(12) -0.1734(10) 0.6856(9) 0.0496(12) Uani 0.295(6) 1 d D . P B 2 H33C H 1.1912 -0.1908 0.6437 0.059 Uiso 0.295(6) 1 calc R U P B 2 H33D H 1.1154 -0.1963 0.7453 0.059 Uiso 0.295(6) 1 calc R U P B 2 C34A C 1.017(3) -0.0510(13) 0.6719(17) 0.0340(13) Uani 0.295(6) 1 d D . P B 2 H34C H 1.0434 -0.0023 0.6961 0.041 Uiso 0.295(6) 1 calc R U P B 2 H34D H 1.0194 -0.0249 0.6099 0.041 Uiso 0.295(6) 1 calc R U P B 2 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 0.0208(3) 0.0210(3) 0.0286(3) -0.0049(2) -0.0085(2) -0.0052(2) Li1 0.0279(17) 0.0216(16) 0.0356(17) -0.0017(13) -0.0069(13) -0.0070(13) Si1 0.0320(3) 0.0225(3) 0.0450(3) -0.0057(2) -0.0178(2) -0.0011(2) Si2 0.0200(3) 0.0307(3) 0.0412(3) -0.0109(2) -0.0086(2) -0.0049(2) Si3 0.0256(3) 0.0288(3) 0.0425(3) -0.0118(2) -0.0085(2) -0.0099(2) Si4 0.0270(3) 0.0263(3) 0.0373(3) -0.0043(2) -0.0024(2) -0.0107(2) O1 0.0238(7) 0.0263(7) 0.0320(7) -0.0041(5) -0.0103(5) -0.0075(5) O2 0.0285(7) 0.0226(7) 0.0296(7) -0.0049(5) -0.0114(5) -0.0053(5) O3 0.0282(7) 0.0383(8) 0.0385(8) -0.0059(6) -0.0062(6) -0.0164(6) O4 0.0267(7) 0.0226(7) 0.0484(9) -0.0065(6) -0.0034(6) -0.0069(6) N1 0.0214(8) 0.0252(8) 0.0368(9) -0.0085(7) -0.0108(7) -0.0032(6) N2 0.0238(8) 0.0239(8) 0.0339(9) -0.0052(6) -0.0072(6) -0.0092(6) C1 0.0463(14) 0.0323(12) 0.0482(13) 0.0011(10) -0.0186(11) -0.0069(10) C2 0.0458(14) 0.0265(12) 0.0703(17) -0.0172(11) -0.0196(12) -0.0019(10) C3 0.0442(13) 0.0315(12) 0.0564(15) -0.0065(10) -0.0301(11) 0.0031(10) C4 0.0268(11) 0.0426(13) 0.0539(14) -0.0209(11) -0.0096(10) -0.0011(9) C5 0.0289(11) 0.0377(12) 0.0596(15) -0.0175(11) -0.0115(10) -0.0111(9) C6 0.0271(11) 0.0465(14) 0.0431(12) -0.0014(10) -0.0060(9) -0.0134(10) C7 0.0318(11) 0.0434(13) 0.0449(12) -0.0213(10) -0.0065(9) -0.0116(10) C8 0.0466(14) 0.0276(12) 0.0704(17) -0.0139(11) -0.0137(12) -0.0121(10) C9 0.0318(11) 0.0531(15) 0.0510(14) -0.0153(11) -0.0147(10) -0.0162(11) C10 0.0446(14) 0.0411(14) 0.0557(15) -0.0065(11) 0.0018(11) -0.0247(11) C11 0.0286(11) 0.0326(12) 0.0542(14) -0.0076(10) -0.0082(10) -0.0058(9) C12 0.0424(13) 0.0374(12) 0.0321(11) -0.0070(9) -0.0009(9) -0.0141(10) C13 0.0310(10) 0.0307(11) 0.0317(10) -0.0060(8) -0.0132(8) -0.0076(8) C14 0.0278(10) 0.0311(11) 0.0276(9) -0.0021(8) -0.0106(7) -0.0088(8) C15 0.0304(11) 0.0382(12) 0.0403(11) -0.0001(9) -0.0107(9) -0.0131(9) C16 0.0294(11) 0.0427(13) 0.0459(13) -0.0031(10) -0.0129(9) -0.0041(10) C17 0.0451(13) 0.0314(12) 0.0429(12) -0.0004(9) -0.0157(10) -0.0031(10) C18 0.0463(14) 0.0353(13) 0.0563(15) 0.0047(11) -0.0143(11) -0.0182(11) C19 0.0296(11) 0.0363(12) 0.0463(13) 0.0011(9) -0.0101(9) -0.0131(9) C20 0.0427(12) 0.0256(10) 0.0365(11) -0.0058(8) -0.0193(9) -0.0050(9) C21 0.0373(11) 0.0324(11) 0.0267(9) -0.0063(8) -0.0058(8) -0.0133(9) C22 0.0458(13) 0.0382(12) 0.0367(11) -0.0028(9) -0.0154(10) -0.0157(10) C23 0.0667(18) 0.0591(17) 0.0464(14) -0.0111(12) -0.0225(13) -0.0282(15) C24 0.080(2) 0.0587(18) 0.0447(14) -0.0204(12) -0.0083(13) -0.0383(16) C25 0.0589(16) 0.0326(12) 0.0376(12) -0.0110(9) 0.0046(11) -0.0145(11) C26 0.0386(12) 0.0359(12) 0.0355(11) -0.0105(9) -0.0026(9) -0.0089(10) C27 0.0427(18) 0.047(4) 0.0385(16) -0.007(3) -0.0099(15) -0.023(3) C28 0.031(2) 0.038(2) 0.0478(16) -0.0068(15) -0.0081(15) -0.0158(16) C29 0.057(3) 0.056(3) 0.0445(15) 0.0023(19) -0.0129(17) -0.036(2) C30 0.045(2) 0.045(4) 0.036(2) 0.009(2) -0.0149(14) -0.027(3) C31 0.0337(18) 0.020(4) 0.0816(19) -0.0100(16) -0.0042(14) -0.0066(13) C32 0.0379(16) 0.0226(16) 0.065(3) -0.0019(17) -0.004(2) -0.0034(13) C33 0.0346(17) 0.0371(16) 0.066(3) -0.018(2) 0.007(2) -0.0087(13) C34 0.0267(11) 0.0316(18) 0.040(4) 0.000(2) -0.006(2) -0.0102(15) C27A 0.0427(18) 0.047(4) 0.0385(16) -0.007(3) -0.0099(15) -0.023(3) C28A 0.031(2) 0.038(2) 0.0478(16) -0.0068(15) -0.0081(15) -0.0158(16) C29A 0.057(3) 0.056(3) 0.0445(15) 0.0023(19) -0.0129(17) -0.036(2) C30A 0.045(2) 0.045(4) 0.036(2) 0.009(2) -0.0149(14) -0.027(3) C31A 0.0337(18) 0.020(4) 0.0816(19) -0.0100(16) -0.0042(14) -0.0066(13) C32A 0.0379(16) 0.0226(16) 0.065(3) -0.0019(17) -0.004(2) -0.0034(13) C33A 0.0346(17) 0.0371(16) 0.066(3) -0.018(2) 0.007(2) -0.0087(13) C34A 0.0267(11) 0.0316(18) 0.040(4) 0.000(2) -0.006(2) -0.0102(15) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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' 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O2 Al1 O1 89.49(7) O2 Al1 N2 118.31(8) O1 Al1 N2 109.15(7) O2 Al1 N1 107.04(7) O1 Al1 N1 117.13(8) N2 Al1 N1 113.78(8) O4 Li1 O1 119.8(2) O4 Li1 O2 119.50(18) O1 Li1 O2 79.38(14) O4 Li1 O3 97.97(16) O1 Li1 O3 122.72(18) O2 Li1 O3 119.29(19) N1 Si1 C1 113.04(10) N1 Si1 C3 113.20(11) C1 Si1 C3 104.40(13) N1 Si1 C2 112.91(11) C1 Si1 C2 106.46(13) C3 Si1 C2 106.13(12) N1 Si2 C5 110.93(10) N1 Si2 C6 113.30(9) C5 Si2 C6 107.12(12) N1 Si2 C4 114.00(11) C5 Si2 C4 107.29(11) C6 Si2 C4 103.65(12) N2 Si3 C7 113.07(9) N2 Si3 C9 112.64(10) C7 Si3 C9 105.47(11) N2 Si3 C8 113.80(11) C7 Si3 C8 105.46(12) C9 Si3 C8 105.65(12) N2 Si4 C12 113.76(10) N2 Si4 C11 112.14(10) C12 Si4 C11 106.11(11) N2 Si4 C10 113.17(10) C12 Si4 C10 104.09(12) C11 Si4 C10 106.91(12) C13 O1 Al1 125.85(13) C13 O1 Li1 132.53(16) Al1 O1 Li1 95.33(12) C20 O2 Al1 123.54(12) C20 O2 Li1 129.53(17) Al1 O2 Li1 94.92(12) C30 O3 C27 109.2(12) C27A O3 C30A 107.6(4) C30 O3 Li1 123.5(8) C27 O3 Li1 126.1(8) C27A O3 Li1 130.2(3) C30A O3 Li1 121.5(2) C31 O4 C34 108.9(5) C31A O4 C34A 110.6(11) C31 O4 Li1 124.8(4) C34 O4 Li1 126.3(3) C31A O4 Li1 127.2(10) C34A O4 Li1 121.6(6) Si1 N1 Si2 117.56(10) Si1 N1 Al1 120.90(10) Si2 N1 Al1 120.13(10) Si4 N2 Si3 118.13(10) Si4 N2 Al1 122.53(10) Si3 N2 Al1 118.92(10) Si1 C1 H1A 109.5 Si1 C1 H1B 109.5 H1A C1 H1B 109.5 Si1 C1 H1C 109.5 H1A C1 H1C 109.5 H1B C1 H1C 109.5 Si1 C2 H2A 109.5 Si1 C2 H2B 109.5 H2A C2 H2B 109.5 Si1 C2 H2C 109.5 H2A C2 H2C 109.5 H2B C2 H2C 109.5 Si1 C3 H3A 109.5 Si1 C3 H3B 109.5 H3A C3 H3B 109.5 Si1 C3 H3C 109.5 H3A C3 H3C 109.5 H3B C3 H3C 109.5 Si2 C4 H4A 109.5 Si2 C4 H4B 109.5 H4A C4 H4B 109.5 Si2 C4 H4C 109.5 H4A C4 H4C 109.5 H4B C4 H4C 109.5 Si2 C5 H5A 109.5 Si2 C5 H5B 109.5 H5A C5 H5B 109.5 Si2 C5 H5C 109.5 H5A C5 H5C 109.5 H5B C5 H5C 109.5 Si2 C6 H6A 109.5 Si2 C6 H6B 109.5 H6A C6 H6B 109.5 Si2 C6 H6C 109.5 H6A C6 H6C 109.5 H6B C6 H6C 109.5 Si3 C7 H7A 109.5 Si3 C7 H7B 109.5 H7A C7 H7B 109.5 Si3 C7 H7C 109.5 H7A C7 H7C 109.5 H7B C7 H7C 109.5 Si3 C8 H8A 109.5 Si3 C8 H8B 109.5 H8A C8 H8B 109.5 Si3 C8 H8C 109.5 H8A C8 H8C 109.5 H8B C8 H8C 109.5 Si3 C9 H9A 109.5 Si3 C9 H9B 109.5 H9A C9 H9B 109.5 Si3 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 Si4 C10 H10A 109.5 Si4 C10 H10B 109.5 H10A C10 H10B 109.5 Si4 C10 H10C 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 Si4 C11 H11A 109.5 Si4 C11 H11B 109.5 H11A C11 H11B 109.5 Si4 C11 H11C 109.5 H11A C11 H11C 109.5 H11B C11 H11C 109.5 Si4 C12 H12A 109.5 Si4 C12 H12B 109.5 H12A C12 H12B 109.5 Si4 C12 H12C 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 O1 C13 C14 112.09(16) O1 C13 H13A 109.2 C14 C13 H13A 109.2 O1 C13 H13B 109.2 C14 C13 H13B 109.2 H13A C13 H13B 107.9 C19 C14 C15 118.6(2) C19 C14 C13 120.6(2) C15 C14 C13 120.8(2) C16 C15 C14 120.9(2) C16 C15 H15 119.6 C14 C15 H15 119.6 C17 C16 C15 120.2(2) C17 C16 H16 119.9 C15 C16 H16 119.9 C16 C17 C18 119.3(2) C16 C17 H17 120.4 C18 C17 H17 120.4 C17 C18 C19 120.4(2) C17 C18 H18 119.8 C19 C18 H18 119.8 C14 C19 C18 120.6(2) C14 C19 H19 119.7 C18 C19 H19 119.7 O2 C20 C21 113.64(18) O2 C20 H20A 108.8 C21 C20 H20A 108.8 O2 C20 H20B 108.8 C21 C20 H20B 108.8 H20A C20 H20B 107.7 C22 C21 C26 118.9(2) C22 C21 C20 118.5(2) C26 C21 C20 122.6(2) C21 C22 C23 120.9(2) C21 C22 H22 119.6 C23 C22 H22 119.6 C24 C23 C22 120.0(3) C24 C23 H23 120.0 C22 C23 H23 120.0 C25 C24 C23 120.0(2) C25 C24 H24 120.0 C23 C24 H24 120.0 C24 C25 C26 120.6(3) C24 C25 H25 119.7 C26 C25 H25 119.7 C21 C26 C25 119.6(2) C21 C26 H26 120.2 C25 C26 H26 120.2 O3 C27 C28 102(3) O3 C27 H27A 111.4 C28 C27 H27A 111.4 O3 C27 H27B 111.4 C28 C27 H27B 111.4 H27A C27 H27B 109.3 C27 C28 C29 100(2) C27 C28 H28A 111.7 C29 C28 H28A 111.7 C27 C28 H28B 111.7 C29 C28 H28B 111.7 H28A C28 H28B 109.5 C30 C29 C28 97.6(15) C30 C29 H29A 112.2 C28 C29 H29A 112.2 C30 C29 H29B 112.2 C28 C29 H29B 112.2 H29A C29 H29B 109.8 O3 C30 C29 111.0(18) O3 C30 H30A 109.4 C29 C30 H30A 109.4 O3 C30 H30B 109.4 C29 C30 H30B 109.4 H30A C30 H30B 108.0 O4 C31 C32 107.3(15) O4 C31 H31A 110.3 C32 C31 H31A 110.3 O4 C31 H31B 110.3 C32 C31 H31B 110.3 H31A C31 H31B 108.5 C33 C32 C31 100.4(10) C33 C32 H32A 111.7 C31 C32 H32A 111.7 C33 C32 H32B 111.7 C31 C32 H32B 111.7 H32A C32 H32B 109.5 C32 C33 C34 101.0(5) C32 C33 H33A 111.6 C34 C33 H33A 111.6 C32 C33 H33B 111.6 C34 C33 H33B 111.6 H33A C33 H33B 109.4 O4 C34 C33 105.8(7) O4 C34 H34A 110.6 C33 C34 H34A 110.6 O4 C34 H34B 110.6 C33 C34 H34B 110.6 H34A C34 H34B 108.7 O3 C27A C28A 106.2(9) O3 C27A H27C 110.5 C28A C27A H27C 110.5 O3 C27A H27D 110.5 C28A C27A H27D 110.5 H27C C27A H27D 108.7 C29A C28A C27A 100.7(7) C29A C28A H28C 111.6 C27A C28A H28C 111.6 C29A C28A H28D 111.6 C27A C28A H28D 111.6 H28C C28A H28D 109.4 C30A C29A C28A 103.8(3) C30A C29A H29C 111.0 C28A C29A H29C 111.0 C30A C29A H29D 111.0 C28A C29A H29D 111.0 H29C C29A H29D 109.0 O3 C30A C29A 105.7(5) O3 C30A H30C 110.6 C29A C30A H30C 110.6 O3 C30A H30D 110.6 C29A C30A H30D 110.6 H30C C30A H30D 108.7 O4 C31A C32A 99(3) O4 C31A H31C 111.9 C32A C31A H31C 111.9 O4 C31A H31D 111.9 C32A C31A H31D 111.9 H31C C31A H31D 109.6 C33A C32A C31A 102(3) C33A C32A H32C 111.4 C31A C32A H32C 111.4 C33A C32A H32D 111.4 C31A C32A H32D 111.4 H32C C32A H32D 109.3 C32A C33A C34A 97.6(15) C32A C33A H33C 112.2 C34A C33A H33C 112.2 C32A C33A H33D 112.2 C34A C33A H33D 112.2 H33C C33A H33D 109.8 O4 C34A C33A 100.3(15) O4 C34A H34C 111.7 C33A C34A H34C 111.7 O4 C34A H34D 111.7 C33A C34A H34D 111.7 H34C C34A H34D 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Al1 O2 1.7907(14) Al1 O1 1.7943(15) Al1 N2 1.8610(17) Al1 N1 1.8682(17) Li1 O4 1.951(4) Li1 O1 1.968(4) Li1 O2 1.983(4) Li1 O3 2.031(4) Si1 N1 1.7331(18) Si1 C1 1.878(3) Si1 C3 1.884(3) Si1 C2 1.886(2) Si2 N1 1.7361(18) Si2 C5 1.869(2) Si2 C6 1.873(3) Si2 C4 1.881(2) Si3 N2 1.7342(17) Si3 C7 1.875(2) Si3 C9 1.880(2) Si3 C8 1.883(3) Si4 N2 1.7332(17) Si4 C12 1.873(2) Si4 C11 1.874(2) Si4 C10 1.876(2) O1 C13 1.415(2) O2 C20 1.409(2) O3 C30 1.32(3) O3 C27 1.44(5) O3 C27A 1.447(17) O3 C30A 1.481(8) O4 C31 1.42(3) O4 C34 1.425(12) O4 C31A 1.50(7) O4 C34A 1.51(3) C1 H1A 0.9800 C1 H1B 0.9800 C1 H1C 0.9800 C2 H2A 0.9800 C2 H2B 0.9800 C2 H2C 0.9800 C3 H3A 0.9800 C3 H3B 0.9800 C3 H3C 0.9800 C4 H4A 0.9800 C4 H4B 0.9800 C4 H4C 0.9800 C5 H5A 0.9800 C5 H5B 0.9800 C5 H5C 0.9800 C6 H6A 0.9800 C6 H6B 0.9800 C6 H6C 0.9800 C7 H7A 0.9800 C7 H7B 0.9800 C7 H7C 0.9800 C8 H8A 0.9800 C8 H8B 0.9800 C8 H8C 0.9800 C9 H9A 0.9800 C9 H9B 0.9800 C9 H9C 0.9800 C10 H10A 0.9800 C10 H10B 0.9800 C10 H10C 0.9800 C11 H11A 0.9800 C11 H11B 0.9800 C11 H11C 0.9800 C12 H12A 0.9800 C12 H12B 0.9800 C12 H12C 0.9800 C13 C14 1.518(3) C13 H13A 0.9900 C13 H13B 0.9900 C14 C19 1.377(3) C14 C15 1.393(3) C15 C16 1.383(3) C15 H15 0.9500 C16 C17 1.380(4) C16 H16 0.9500 C17 C18 1.385(4) C17 H17 0.9500 C18 C19 1.391(4) C18 H18 0.9500 C19 H19 0.9500 C20 C21 1.509(3) C20 H20A 0.9900 C20 H20B 0.9900 C21 C22 1.383(3) C21 C26 1.385(3) C22 C23 1.386(3) C22 H22 0.9500 C23 C24 1.370(5) C23 H23 0.9500 C24 C25 1.366(4) C24 H24 0.9500 C25 C26 1.401(3) C25 H25 0.9500 C26 H26 0.9500 C27 C28 1.522(10) C27 H27A 0.9900 C27 H27B 0.9900 C28 C29 1.530(9) C28 H28A 0.9900 C28 H28B 0.9900 C29 C30 1.529(10) C29 H29A 0.9900 C29 H29B 0.9900 C30 H30A 0.9900 C30 H30B 0.9900 C31 C32 1.536(8) C31 H31A 0.9900 C31 H31B 0.9900 C32 C33 1.512(5) C32 H32A 0.9900 C32 H32B 0.9900 C33 C34 1.532(7) C33 H33A 0.9900 C33 H33B 0.9900 C34 H34A 0.9900 C34 H34B 0.9900 C27A C28A 1.514(7) C27A H27C 0.9900 C27A H27D 0.9900 C28A C29A 1.513(5) C28A H28C 0.9900 C28A H28D 0.9900 C29A C30A 1.512(5) C29A H29C 0.9900 C29A H29D 0.9900 C30A H30C 0.9900 C30A H30D 0.9900 C31A C32A 1.532(10) C31A H31C 0.9900 C31A H31D 0.9900 C32A C33A 1.526(9) C32A H32C 0.9900 C32A H32D 0.9900 C33A C34A 1.530(10) C33A H33C 0.9900 C33A H33D 0.9900 C34A H34C 0.9900 C34A H34D 0.9900 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 O2 Al1 O1 C13 147.34(15) N2 Al1 O1 C13 27.41(17) N1 Al1 O1 C13 -103.71(16) O2 Al1 O1 Li1 -7.47(12) N2 Al1 O1 Li1 -127.40(12) N1 Al1 O1 Li1 101.48(13) O1 Al1 O2 C20 152.84(16) N2 Al1 O2 C20 -95.58(17) N1 Al1 O2 C20 34.53(18) O1 Al1 O2 Li1 7.41(12) N2 Al1 O2 Li1 118.99(13) N1 Al1 O2 Li1 -110.90(13) C1 Si1 N1 Si2 -167.39(12) C3 Si1 N1 Si2 -48.94(15) C2 Si1 N1 Si2 71.68(14) C1 Si1 N1 Al1 -0.88(16) C3 Si1 N1 Al1 117.58(13) C2 Si1 N1 Al1 -121.80(13) C5 Si2 N1 Si1 88.63(13) C6 Si2 N1 Si1 -150.84(12) C4 Si2 N1 Si1 -32.61(15) C5 Si2 N1 Al1 -77.99(13) C6 Si2 N1 Al1 42.53(15) C4 Si2 N1 Al1 160.77(11) O2 Al1 N1 Si1 -81.87(11) O1 Al1 N1 Si1 179.70(9) N2 Al1 N1 Si1 50.75(13) O2 Al1 N1 Si2 84.30(11) O1 Al1 N1 Si2 -14.12(14) N2 Al1 N1 Si2 -143.08(10) C12 Si4 N2 Si3 -155.69(12) C11 Si4 N2 Si3 83.89(14) C10 Si4 N2 Si3 -37.15(16) C12 Si4 N2 Al1 31.85(15) C11 Si4 N2 Al1 -88.58(14) C10 Si4 N2 Al1 150.39(13) C7 Si3 N2 Si4 -163.13(12) C9 Si3 N2 Si4 -43.67(15) C8 Si3 N2 Si4 76.57(14) C7 Si3 N2 Al1 9.61(15) C9 Si3 N2 Al1 129.07(13) C8 Si3 N2 Al1 -110.69(13) O2 Al1 N2 Si4 -10.91(15) O1 Al1 N2 Si4 89.24(12) N1 Al1 N2 Si4 -137.87(11) O2 Al1 N2 Si3 176.68(9) O1 Al1 N2 Si3 -83.16(11) N1 Al1 N2 Si3 49.73(13) Al1 O1 C13 C14 -147.66(14) Li1 O1 C13 C14 -2.8(3) O1 C13 C14 C19 -67.5(3) O1 C13 C14 C15 113.8(2) C19 C14 C15 C16 1.1(3) C13 C14 C15 C16 179.8(2) C14 C15 C16 C17 -0.3(4) C15 C16 C17 C18 -0.7(4) C16 C17 C18 C19 0.9(4) C15 C14 C19 C18 -0.8(4) C13 C14 C19 C18 -179.5(2) C17 C18 C19 C14 -0.2(4) Al1 O2 C20 C21 -167.36(14) Li1 O2 C20 C21 -34.5(3) O2 C20 C21 C22 153.8(2) O2 C20 C21 C26 -28.3(3) C26 C21 C22 C23 -1.5(4) C20 C21 C22 C23 176.5(2) C21 C22 C23 C24 1.9(4) C22 C23 C24 C25 -0.9(4) C23 C24 C25 C26 -0.4(4) C22 C21 C26 C25 0.2(3) C20 C21 C26 C25 -177.8(2) C24 C25 C26 C21 0.8(4) C30 O3 C27 C28 -29(3) Li1 O3 C27 C28 162.9(9) O3 C27 C28 C29 43(2) C27 C28 C29 C30 -40(2) C27 O3 C30 C29 3(3) Li1 O3 C30 C29 170.9(10) C28 C29 C30 O3 25(2) C34 O4 C31 C32 8.9(13) Li1 O4 C31 C32 -171.6(5) O4 C31 C32 C33 -30.9(12) C31 C32 C33 C34 39.0(12) C31 O4 C34 C33 16.9(10) Li1 O4 C34 C33 -162.5(3) C32 C33 C34 O4 -35.9(7) C30A O3 C27A C28A 21.8(8) Li1 O3 C27A C28A -167.1(3) O3 C27A C28A C29A -37.4(7) C27A C28A C29A C30A 38.3(7) C27A O3 C30A C29A 3.0(7) Li1 O3 C30A C29A -169.0(3) C28A C29A C30A O3 -26.4(6) C34A O4 C31A C32A -12(3) Li1 O4 C31A C32A 159.2(11) O4 C31A C32A C33A 41(3) C31A C32A C33A C34A -55(2) C31A O4 C34A C33A -21(3) Li1 O4 C34A C33A 166.9(8) C32A C33A C34A O4 45.4(17)