#------------------------------------------------------------------------------ #$Date: 2019-05-18 05:06:48 +0300 (Sat, 18 May 2019) $ #$Revision: 215292 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700019.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_7700019 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 'C44 H61 Al N2 Si2' _chemical_formula_weight 701.10 _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 100.654(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.3883(5) _cell_length_b 19.6761(7) _cell_length_c 18.8444(7) _cell_measurement_reflns_used 2910 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 24.9700 _cell_measurement_theta_min 2.5270 _cell_volume 4149.8(3) _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 16.1930 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _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 0.0491 _diffrn_reflns_av_unetI/netI 0.0645 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 14303 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 23.998 _diffrn_reflns_theta_max 23.998 _diffrn_reflns_theta_min 2.344 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.138 _exptl_absorpt_correction_T_max 0.9598 _exptl_absorpt_correction_T_min 0.9468 _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 1.122 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1520 _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.300 _refine_diff_density_max 0.557 _refine_diff_density_min -0.361 _refine_diff_density_rms 0.057 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment constr. _refine_ls_matrix_type full _refine_ls_number_parameters 461 _refine_ls_number_reflns 6484 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.0802 _refine_ls_R_factor_gt 0.0609 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+1.1454P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1419 _refine_ls_wR_factor_ref 0.1526 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5092 _reflns_number_total 6484 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt00903e2.cif _cod_data_source_block cyl-171213 _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 7700019 _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 0.947 _shelx_estimated_absorpt_t_max 0.960 _shelx_res_file ; cyl-171213.res created by SHELXL-2014/7 TITL cyl-171213 in P2(1)/c CELL 0.71073 11.3883 19.6761 18.8444 90.000 100.654 90.000 ZERR 4.00 0.0005 0.0007 0.0007 0.000 0.004 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N AL Si UNIT 176 244 8 4 8 temp -100 size 0.40 0.40 0.30 omit 0 48 omit 0 0 2 omit 0 2 2 omit -1 6 4 free al1 c14 L.S. 18 BOND $H bond acta FMAP 2 PLAN 20 WGHT 0.076100 1.145400 FVAR 3.38672 AL1 4 0.832379 0.238200 0.348192 11.00000 0.02284 0.03773 = 0.02713 -0.00424 0.00737 -0.00316 H1 2 0.726607 0.275768 0.368782 11.00000 0.04122 SI1 5 0.657660 0.103245 0.305565 11.00000 0.01992 0.03329 = 0.02375 0.00093 0.00640 -0.00079 H2 2 0.654686 0.113560 0.380331 11.00000 0.03892 SI2 5 0.408137 0.152519 0.312440 11.00000 0.02176 0.03356 = 0.02584 -0.00097 0.00949 0.00143 N1 3 0.976427 0.236564 0.440988 11.00000 0.02153 0.03683 = 0.02487 -0.00619 0.00980 -0.00097 N2 3 0.516591 0.129861 0.261226 11.00000 0.02021 0.03270 = 0.01969 -0.00289 0.00658 -0.00422 C1 1 0.787360 0.154884 0.289568 11.00000 0.01934 0.03381 = 0.02406 0.00005 0.00278 0.00081 C2 1 0.861188 0.141997 0.242671 11.00000 0.02185 0.03846 = 0.02815 -0.00169 0.00427 -0.00531 AFIX 43 H2A 2 0.928894 0.170989 0.247375 11.00000 -1.20000 AFIX 0 C3 1 0.853711 0.090005 0.185111 11.00000 0.02403 0.03389 = 0.02410 -0.00094 0.01194 -0.00596 C4 1 0.953766 0.049956 0.180183 11.00000 0.02719 0.04694 = 0.04043 -0.00236 0.00551 -0.00260 AFIX 43 H4A 2 1.025382 0.055791 0.214551 11.00000 -1.20000 AFIX 0 C5 1 0.949729 0.002209 0.126161 11.00000 0.03655 0.03904 = 0.04923 -0.00373 0.01400 0.00822 AFIX 43 H5A 2 1.017660 -0.025317 0.124388 11.00000 -1.20000 AFIX 0 C6 1 0.847769 -0.005705 0.074863 11.00000 0.04188 0.03446 = 0.03339 -0.00555 0.01457 -0.00312 AFIX 43 H6A 2 0.845221 -0.038223 0.037344 11.00000 -1.20000 AFIX 0 C7 1 0.749535 0.033930 0.078425 11.00000 0.03069 0.04118 = 0.03269 -0.00532 0.00749 -0.00647 AFIX 43 H7A 2 0.679050 0.028864 0.042963 11.00000 -1.20000 AFIX 0 C8 1 0.752407 0.081118 0.133179 11.00000 0.02308 0.04089 = 0.03335 -0.00588 0.01143 -0.00060 AFIX 43 H8A 2 0.683517 0.107805 0.135020 11.00000 -1.20000 AFIX 0 C9 1 0.970215 0.288429 0.327031 11.00000 0.03361 0.03131 = 0.02761 -0.00421 0.00936 -0.00135 C10 1 1.017462 0.326233 0.276381 11.00000 0.04457 0.04207 = 0.03194 0.00076 0.01449 -0.00534 AFIX 43 H10A 2 0.970331 0.334481 0.230082 11.00000 -1.20000 AFIX 0 C11 1 1.132524 0.351857 0.293003 11.00000 0.04852 0.03768 = 0.04894 -0.00358 0.03003 -0.00851 AFIX 43 H11A 2 1.164192 0.377291 0.258038 11.00000 -1.20000 AFIX 0 C12 1 1.201148 0.340490 0.360244 11.00000 0.02701 0.03716 = 0.05757 -0.00568 0.01958 -0.00594 AFIX 43 H12A 2 1.279836 0.358475 0.371216 11.00000 -1.20000 AFIX 0 C13 1 1.157504 0.303411 0.411941 11.00000 0.02601 0.03851 = 0.03956 -0.00505 0.00849 -0.00442 AFIX 43 H13A 2 1.204912 0.295548 0.458241 11.00000 -1.20000 AFIX 0 C14 1 1.041394 0.277851 0.393927 11.00000 0.02323 0.03064 = 0.03306 -0.00758 0.01423 -0.00149 C15 1 1.036646 0.167041 0.463414 11.00000 0.03015 0.03589 = 0.02724 -0.00155 0.00702 0.00262 C16 1 1.137527 0.173238 0.529013 11.00000 0.03649 0.05172 = 0.03398 0.00166 0.00379 0.00091 AFIX 23 H16A 2 1.165855 0.127091 0.544640 11.00000 -1.20000 H16B 2 1.205137 0.197854 0.514500 11.00000 -1.20000 AFIX 0 C17 1 1.101657 0.209853 0.592419 11.00000 0.04441 0.07784 = 0.03077 -0.00705 0.00277 -0.00067 AFIX 23 H17A 2 1.171752 0.214139 0.631981 11.00000 -1.20000 H17B 2 1.039544 0.183340 0.610633 11.00000 -1.20000 AFIX 0 C18 1 1.053658 0.280030 0.569115 11.00000 0.04767 0.06360 = 0.03290 -0.02026 0.00980 -0.00113 AFIX 23 H18A 2 1.118899 0.307327 0.555280 11.00000 -1.20000 H18B 2 1.028721 0.302753 0.610801 11.00000 -1.20000 AFIX 0 C19 1 0.948192 0.279300 0.506134 11.00000 0.03311 0.04516 = 0.02701 -0.01313 0.01543 -0.00468 C20 1 0.943188 0.115922 0.477597 11.00000 0.03643 0.04284 = 0.03828 0.00490 0.00759 -0.00296 AFIX 137 H20A 2 0.920401 0.125952 0.524159 11.00000 -1.50000 H20B 2 0.976451 0.069920 0.478644 11.00000 -1.50000 H20C 2 0.872596 0.119011 0.439110 11.00000 -1.50000 AFIX 0 C21 1 1.090945 0.139011 0.400489 11.00000 0.03253 0.04392 = 0.03464 -0.00392 0.00957 0.00993 AFIX 137 H21A 2 1.028592 0.135714 0.357173 11.00000 -1.50000 H21B 2 1.124658 0.093836 0.413125 11.00000 -1.50000 H21C 2 1.154195 0.169617 0.391059 11.00000 -1.50000 AFIX 0 C22 1 0.836535 0.250450 0.531234 11.00000 0.04187 0.05790 = 0.04005 -0.00834 0.02467 -0.00185 AFIX 137 H22A 2 0.806190 0.283928 0.561870 11.00000 -1.50000 H22B 2 0.857887 0.208575 0.558759 11.00000 -1.50000 H22C 2 0.774676 0.240540 0.489000 11.00000 -1.50000 AFIX 0 C23 1 0.919187 0.352541 0.481852 11.00000 0.04538 0.04360 = 0.04767 -0.01629 0.02040 -0.00251 AFIX 137 H23A 2 0.896585 0.378426 0.521680 11.00000 -1.50000 H23B 2 0.852791 0.352721 0.440531 11.00000 -1.50000 H23C 2 0.989602 0.373405 0.467788 11.00000 -1.50000 AFIX 0 C24 1 0.686624 0.010274 0.300059 11.00000 0.03354 0.04195 = 0.04415 0.00374 0.01032 0.00125 AFIX 137 H24A 2 0.618310 -0.015160 0.311218 11.00000 -1.50000 H24B 2 0.758686 -0.001699 0.334878 11.00000 -1.50000 H24C 2 0.698095 -0.001172 0.251188 11.00000 -1.50000 AFIX 0 C25 1 0.491544 0.139142 0.183788 11.00000 0.01827 0.03581 = 0.02220 0.00147 0.00711 0.00496 C26 1 0.447209 0.084879 0.137725 11.00000 0.01947 0.03572 = 0.02543 -0.00069 0.00390 0.00122 C27 1 0.429602 0.094427 0.063365 11.00000 0.03052 0.04149 = 0.02436 -0.00417 0.00027 0.00152 AFIX 43 H27A 2 0.400424 0.057770 0.032245 11.00000 -1.20000 AFIX 0 C28 1 0.453359 0.155493 0.033917 11.00000 0.04366 0.04710 = 0.02243 0.00229 0.00344 0.00357 AFIX 43 H28A 2 0.442265 0.160696 -0.017007 11.00000 -1.20000 AFIX 0 C29 1 0.493547 0.209384 0.078873 11.00000 0.03653 0.03749 = 0.02919 0.00802 0.00441 0.00407 AFIX 43 H29A 2 0.508137 0.251912 0.058266 11.00000 -1.20000 AFIX 0 C30 1 0.513129 0.202800 0.153590 11.00000 0.02274 0.03283 = 0.02782 0.00044 0.00651 0.00428 C31 1 0.416717 0.015069 0.165434 11.00000 0.03214 0.03888 = 0.02575 -0.00760 0.00454 -0.00944 AFIX 13 H31A 2 0.439631 0.015234 0.219285 11.00000 -1.20000 AFIX 0 C32 1 0.484794 -0.042779 0.136423 11.00000 0.05322 0.03529 = 0.04162 -0.00276 0.01438 -0.00207 AFIX 137 H32A 2 0.570925 -0.034633 0.149971 11.00000 -1.50000 H32B 2 0.462147 -0.044627 0.083694 11.00000 -1.50000 H32C 2 0.464811 -0.086040 0.157065 11.00000 -1.50000 AFIX 0 C33 1 0.281697 0.001115 0.145498 11.00000 0.03802 0.05579 = 0.04693 -0.01038 0.01058 -0.01726 AFIX 137 H33A 2 0.237670 0.039283 0.161377 11.00000 -1.50000 H33B 2 0.262670 -0.040644 0.169366 11.00000 -1.50000 H33C 2 0.258752 -0.004181 0.093052 11.00000 -1.50000 AFIX 0 C34 1 0.554401 0.265133 0.198584 11.00000 0.03326 0.03281 = 0.02922 0.00441 0.00823 0.00046 AFIX 13 H34A 2 0.573803 0.250609 0.250282 11.00000 -1.20000 AFIX 0 C35 1 0.456105 0.318764 0.191976 11.00000 0.05630 0.03963 = 0.04491 -0.00638 0.00951 0.00577 AFIX 137 H35A 2 0.386683 0.299766 0.208939 11.00000 -1.50000 H35B 2 0.432789 0.332548 0.141354 11.00000 -1.50000 H35C 2 0.485743 0.358405 0.221392 11.00000 -1.50000 AFIX 0 C36 1 0.668122 0.296679 0.179065 11.00000 0.05042 0.04504 = 0.04323 0.00333 0.01406 -0.01453 AFIX 137 H36A 2 0.730534 0.261898 0.182624 11.00000 -1.50000 H36B 2 0.695959 0.333880 0.212546 11.00000 -1.50000 H36C 2 0.650206 0.314324 0.129609 11.00000 -1.50000 AFIX 0 C37 1 0.265286 0.171300 0.249330 11.00000 0.02702 0.04367 = 0.03705 -0.00013 0.00928 0.00287 AFIX 137 H37A 2 0.282499 0.195474 0.206949 11.00000 -1.50000 H37B 2 0.214437 0.199666 0.273901 11.00000 -1.50000 H37C 2 0.223900 0.128623 0.233995 11.00000 -1.50000 AFIX 0 C38 1 0.453348 0.228063 0.370827 11.00000 0.03238 0.04515 = 0.03244 -0.00601 0.01278 0.00066 AFIX 137 H38A 2 0.460011 0.267767 0.340424 11.00000 -1.50000 H38B 2 0.530702 0.219284 0.402050 11.00000 -1.50000 H38C 2 0.393098 0.236847 0.400700 11.00000 -1.50000 AFIX 0 C39 1 0.377631 0.081950 0.374495 11.00000 0.01943 0.04532 = 0.03729 0.00328 0.01348 0.00772 C40 1 0.407308 0.088576 0.449511 11.00000 0.02836 0.05849 = 0.03911 0.01201 0.01009 0.00435 AFIX 43 H40A 2 0.451603 0.127183 0.469441 11.00000 -1.20000 AFIX 0 C41 1 0.373991 0.040492 0.495568 11.00000 0.03667 0.08107 = 0.04691 0.02519 0.01582 0.00854 AFIX 43 H41A 2 0.395232 0.046586 0.546333 11.00000 -1.20000 AFIX 0 C42 1 0.310612 -0.015800 0.468419 11.00000 0.04377 0.06322 = 0.06721 0.03104 0.03158 0.01265 AFIX 43 H42A 2 0.287660 -0.048601 0.500244 11.00000 -1.20000 AFIX 0 C43 1 0.280138 -0.024776 0.394663 11.00000 0.05463 0.03897 = 0.07818 0.00659 0.03639 0.00310 AFIX 43 H43A 2 0.236637 -0.063903 0.375488 11.00000 -1.20000 AFIX 0 C44 1 0.313740 0.024152 0.348270 11.00000 0.04855 0.04574 = 0.04744 -0.00037 0.02865 0.00302 AFIX 43 H44A 2 0.292331 0.017691 0.297563 11.00000 -1.20000 AFIX 0 HKLF 4 REM cyl-171213 in P2(1)/c REM R1 = 0.0609 for 5092 Fo > 4sig(Fo) and 0.0802 for all 6484 data REM 461 parameters refined using 0 restraints END WGHT 0.0732 1.3714 REM Highest difference peak 0.557, deepest hole -0.361, 1-sigma level 0.057 Q1 1 0.9041 0.2347 0.3986 11.00000 0.05 0.56 Q2 1 0.3439 0.1684 0.2758 11.00000 0.05 0.53 Q3 1 0.5952 0.0990 0.2629 11.00000 0.05 0.47 Q4 1 0.7765 0.2155 0.3066 11.00000 0.05 0.41 Q5 1 0.4711 0.1677 0.3571 11.00000 0.05 0.41 Q6 1 0.4610 0.1862 0.3457 11.00000 0.05 0.41 Q7 1 0.8415 0.1844 0.3224 11.00000 0.05 0.34 Q8 1 0.7273 0.1002 0.3578 11.00000 0.05 0.34 Q9 1 1.0950 0.1621 0.4981 11.00000 0.05 0.27 Q10 1 0.4328 0.1180 0.3586 11.00000 0.05 0.26 Q11 1 0.7207 0.1396 0.3087 11.00000 0.05 0.26 Q12 1 0.9960 0.3008 0.3619 11.00000 0.05 0.26 Q13 1 0.6861 0.0568 0.2798 11.00000 0.05 0.26 Q14 1 0.7071 0.0648 0.3399 11.00000 0.05 0.25 Q15 1 0.9950 0.2648 0.3526 11.00000 0.05 0.25 Q16 1 0.4482 0.0313 0.2034 11.00000 0.05 0.25 Q17 1 1.0020 0.1975 0.4427 11.00000 0.05 0.25 Q18 1 0.6560 0.0758 0.3793 11.00000 0.05 0.23 Q19 1 0.4939 0.0809 0.1077 11.00000 0.05 0.23 Q20 1 0.5593 0.2048 0.1227 11.00000 0.05 0.22 ; _shelx_res_checksum 71352 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 Al1 Al 0.83238(7) 0.23820(4) 0.34819(4) 0.0289(2) Uani 1 1 d . . H1 H 0.727(3) 0.2758(13) 0.3688(15) 0.041(8) Uiso 1 1 d . . Si1 Si 0.65766(7) 0.10325(4) 0.30556(4) 0.0254(2) Uani 1 1 d . . H2 H 0.655(3) 0.1136(13) 0.3803(15) 0.039(8) Uiso 1 1 d . . Si2 Si 0.40814(7) 0.15252(4) 0.31244(4) 0.0264(2) Uani 1 1 d . . N1 N 0.9764(2) 0.23656(11) 0.44099(12) 0.0270(5) Uani 1 1 d . . N2 N 0.51659(19) 0.12986(11) 0.26123(11) 0.0238(5) Uani 1 1 d . . C1 C 0.7874(2) 0.15488(13) 0.28957(14) 0.0259(6) Uani 1 1 d . . C2 C 0.8612(3) 0.14200(14) 0.24267(14) 0.0295(7) Uani 1 1 d . . H2A H 0.9289 0.1710 0.2474 0.035 Uiso 1 1 calc R U C3 C 0.8537(2) 0.09001(14) 0.18511(14) 0.0264(7) Uani 1 1 d . . C4 C 0.9538(3) 0.04996(15) 0.18018(17) 0.0383(8) Uani 1 1 d . . H4A H 1.0254 0.0558 0.2146 0.046 Uiso 1 1 calc R U C5 C 0.9497(3) 0.00221(15) 0.12616(18) 0.0408(8) Uani 1 1 d . . H5A H 1.0177 -0.0253 0.1244 0.049 Uiso 1 1 calc R U C6 C 0.8478(3) -0.00570(15) 0.07486(16) 0.0356(7) Uani 1 1 d . . H6A H 0.8452 -0.0382 0.0373 0.043 Uiso 1 1 calc R U C7 C 0.7495(3) 0.03393(14) 0.07842(16) 0.0346(7) Uani 1 1 d . . H7A H 0.6790 0.0289 0.0430 0.042 Uiso 1 1 calc R U C8 C 0.7524(3) 0.08112(15) 0.13318(15) 0.0316(7) Uani 1 1 d . . H8A H 0.6835 0.1078 0.1350 0.038 Uiso 1 1 calc R U C9 C 0.9702(3) 0.28843(14) 0.32703(15) 0.0304(7) Uani 1 1 d . . C10 C 1.0175(3) 0.32623(15) 0.27638(16) 0.0386(8) Uani 1 1 d . . H10A H 0.9703 0.3345 0.2301 0.046 Uiso 1 1 calc R U C11 C 1.1325(3) 0.35186(15) 0.29300(18) 0.0424(8) Uani 1 1 d . . H11A H 1.1642 0.3773 0.2580 0.051 Uiso 1 1 calc R U C12 C 1.2011(3) 0.34049(15) 0.36024(18) 0.0391(8) Uani 1 1 d . . H12A H 1.2798 0.3585 0.3712 0.047 Uiso 1 1 calc R U C13 C 1.1575(3) 0.30341(14) 0.41194(16) 0.0344(7) Uani 1 1 d . . H13A H 1.2049 0.2955 0.4582 0.041 Uiso 1 1 calc R U C14 C 1.0414(2) 0.27785(13) 0.39393(15) 0.0278(7) Uani 1 1 d . . C15 C 1.0366(3) 0.16704(14) 0.46341(15) 0.0309(7) Uani 1 1 d . . C16 C 1.1375(3) 0.17324(17) 0.52901(16) 0.0411(8) Uani 1 1 d . . H16A H 1.1659 0.1271 0.5446 0.049 Uiso 1 1 calc R U H16B H 1.2051 0.1979 0.5145 0.049 Uiso 1 1 calc R U C17 C 1.1017(3) 0.20985(18) 0.59242(17) 0.0515(9) Uani 1 1 d . . H17A H 1.1718 0.2141 0.6320 0.062 Uiso 1 1 calc R U H17B H 1.0395 0.1833 0.6106 0.062 Uiso 1 1 calc R U C18 C 1.0537(3) 0.28003(17) 0.56912(17) 0.0478(9) Uani 1 1 d . . H18A H 1.1189 0.3073 0.5553 0.057 Uiso 1 1 calc R U H18B H 1.0287 0.3028 0.6108 0.057 Uiso 1 1 calc R U C19 C 0.9482(3) 0.27930(15) 0.50613(15) 0.0338(7) Uani 1 1 d . . C20 C 0.9432(3) 0.11592(15) 0.47760(17) 0.0391(8) Uani 1 1 d . . H20A H 0.9204 0.1260 0.5242 0.059 Uiso 1 1 calc R U H20B H 0.9765 0.0699 0.4786 0.059 Uiso 1 1 calc R U H20C H 0.8726 0.1190 0.4391 0.059 Uiso 1 1 calc R U C21 C 1.0909(3) 0.13901(16) 0.40049(16) 0.0366(7) Uani 1 1 d . . H21A H 1.0286 0.1357 0.3572 0.055 Uiso 1 1 calc R U H21B H 1.1247 0.0938 0.4131 0.055 Uiso 1 1 calc R U H21C H 1.1542 0.1696 0.3911 0.055 Uiso 1 1 calc R U C22 C 0.8365(3) 0.25045(17) 0.53123(17) 0.0444(8) Uani 1 1 d . . H22A H 0.8062 0.2839 0.5619 0.067 Uiso 1 1 calc R U H22B H 0.8579 0.2086 0.5588 0.067 Uiso 1 1 calc R U H22C H 0.7747 0.2405 0.4890 0.067 Uiso 1 1 calc R U C23 C 0.9192(3) 0.35254(15) 0.48185(18) 0.0440(8) Uani 1 1 d . . H23A H 0.8966 0.3784 0.5217 0.066 Uiso 1 1 calc R U H23B H 0.8528 0.3527 0.4405 0.066 Uiso 1 1 calc R U H23C H 0.9896 0.3734 0.4678 0.066 Uiso 1 1 calc R U C24 C 0.6866(3) 0.01027(15) 0.30006(17) 0.0395(8) Uani 1 1 d . . H24A H 0.6183 -0.0152 0.3112 0.059 Uiso 1 1 calc R U H24B H 0.7587 -0.0017 0.3349 0.059 Uiso 1 1 calc R U H24C H 0.6981 -0.0012 0.2512 0.059 Uiso 1 1 calc R U C25 C 0.4915(2) 0.13914(13) 0.18379(14) 0.0250(6) Uani 1 1 d . . C26 C 0.4472(2) 0.08488(14) 0.13772(14) 0.0269(6) Uani 1 1 d . . C27 C 0.4296(3) 0.09443(15) 0.06337(15) 0.0327(7) Uani 1 1 d . . H27A H 0.4004 0.0578 0.0322 0.039 Uiso 1 1 calc R U C28 C 0.4534(3) 0.15549(15) 0.03392(16) 0.0381(8) Uani 1 1 d . . H28A H 0.4423 0.1607 -0.0170 0.046 Uiso 1 1 calc R U C29 C 0.4935(3) 0.20938(15) 0.07887(15) 0.0346(7) Uani 1 1 d . . H29A H 0.5081 0.2519 0.0583 0.042 Uiso 1 1 calc R U C30 C 0.5131(2) 0.20280(14) 0.15359(14) 0.0276(6) Uani 1 1 d . . C31 C 0.4167(3) 0.01507(14) 0.16543(15) 0.0324(7) Uani 1 1 d . . H31A H 0.4396 0.0152 0.2193 0.039 Uiso 1 1 calc R U C32 C 0.4848(3) -0.04278(15) 0.13642(17) 0.0427(8) Uani 1 1 d . . H32A H 0.5709 -0.0346 0.1500 0.064 Uiso 1 1 calc R U H32B H 0.4621 -0.0446 0.0837 0.064 Uiso 1 1 calc R U H32C H 0.4648 -0.0860 0.1571 0.064 Uiso 1 1 calc R U C33 C 0.2817(3) 0.00112(18) 0.14550(18) 0.0466(9) Uani 1 1 d . . H33A H 0.2377 0.0393 0.1614 0.070 Uiso 1 1 calc R U H33B H 0.2627 -0.0406 0.1694 0.070 Uiso 1 1 calc R U H33C H 0.2588 -0.0042 0.0931 0.070 Uiso 1 1 calc R U C34 C 0.5544(3) 0.26513(14) 0.19858(15) 0.0315(7) Uani 1 1 d . . H34A H 0.5738 0.2506 0.2503 0.038 Uiso 1 1 calc R U C35 C 0.4561(3) 0.31876(15) 0.19198(18) 0.0469(9) Uani 1 1 d . . H35A H 0.3867 0.2998 0.2089 0.070 Uiso 1 1 calc R U H35B H 0.4328 0.3325 0.1414 0.070 Uiso 1 1 calc R U H35C H 0.4857 0.3584 0.2214 0.070 Uiso 1 1 calc R U C36 C 0.6681(3) 0.29668(16) 0.17906(17) 0.0455(9) Uani 1 1 d . . H36A H 0.7305 0.2619 0.1826 0.068 Uiso 1 1 calc R U H36B H 0.6960 0.3339 0.2125 0.068 Uiso 1 1 calc R U H36C H 0.6502 0.3143 0.1296 0.068 Uiso 1 1 calc R U C37 C 0.2653(3) 0.17130(15) 0.24933(16) 0.0355(7) Uani 1 1 d . . H37A H 0.2825 0.1955 0.2069 0.053 Uiso 1 1 calc R U H37B H 0.2144 0.1997 0.2739 0.053 Uiso 1 1 calc R U H37C H 0.2239 0.1286 0.2340 0.053 Uiso 1 1 calc R U C38 C 0.4533(3) 0.22806(15) 0.37083(15) 0.0358(7) Uani 1 1 d . . H38A H 0.4600 0.2678 0.3404 0.054 Uiso 1 1 calc R U H38B H 0.5307 0.2193 0.4021 0.054 Uiso 1 1 calc R U H38C H 0.3931 0.2368 0.4007 0.054 Uiso 1 1 calc R U C39 C 0.3776(3) 0.08195(15) 0.37450(16) 0.0330(7) Uani 1 1 d . . C40 C 0.4073(3) 0.08858(17) 0.44951(17) 0.0415(8) Uani 1 1 d . . H40A H 0.4516 0.1272 0.4694 0.050 Uiso 1 1 calc R U C41 C 0.3740(3) 0.0405(2) 0.4956(2) 0.0539(10) Uani 1 1 d . . H41A H 0.3952 0.0466 0.5463 0.065 Uiso 1 1 calc R U C42 C 0.3106(3) -0.0158(2) 0.4684(2) 0.0553(10) Uani 1 1 d . . H42A H 0.2877 -0.0486 0.5002 0.066 Uiso 1 1 calc R U C43 C 0.2801(3) -0.02478(17) 0.3947(2) 0.0542(10) Uani 1 1 d . . H43A H 0.2366 -0.0639 0.3755 0.065 Uiso 1 1 calc R U C44 C 0.3137(3) 0.02415(16) 0.34827(18) 0.0447(9) Uani 1 1 d . . H44A H 0.2923 0.0177 0.2976 0.054 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 Al1 0.0228(5) 0.0377(5) 0.0271(5) -0.0042(4) 0.0074(4) -0.0032(4) Si1 0.0199(4) 0.0333(4) 0.0238(4) 0.0009(3) 0.0064(3) -0.0008(3) Si2 0.0218(4) 0.0336(4) 0.0258(4) -0.0010(3) 0.0095(3) 0.0014(4) N1 0.0215(12) 0.0368(13) 0.0249(12) -0.0062(10) 0.0098(10) -0.0010(11) N2 0.0202(12) 0.0327(12) 0.0197(12) -0.0029(10) 0.0066(10) -0.0042(10) C1 0.0193(15) 0.0338(16) 0.0241(15) 0.0001(12) 0.0028(12) 0.0008(13) C2 0.0218(15) 0.0385(16) 0.0282(16) -0.0017(13) 0.0043(13) -0.0053(13) C3 0.0240(16) 0.0339(16) 0.0241(15) -0.0009(12) 0.0119(13) -0.0060(13) C4 0.0272(17) 0.0469(19) 0.0404(18) -0.0024(15) 0.0055(15) -0.0026(15) C5 0.0366(19) 0.0390(18) 0.049(2) -0.0037(15) 0.0140(17) 0.0082(15) C6 0.0419(19) 0.0345(17) 0.0334(17) -0.0055(13) 0.0146(15) -0.0031(15) C7 0.0307(17) 0.0412(17) 0.0327(17) -0.0053(14) 0.0075(14) -0.0065(15) C8 0.0231(16) 0.0409(17) 0.0334(17) -0.0059(14) 0.0114(14) -0.0006(14) C9 0.0336(17) 0.0313(16) 0.0276(16) -0.0042(13) 0.0094(14) -0.0014(14) C10 0.045(2) 0.0421(18) 0.0319(17) 0.0008(14) 0.0145(15) -0.0053(16) C11 0.049(2) 0.0377(18) 0.049(2) -0.0036(15) 0.0300(18) -0.0085(16) C12 0.0270(17) 0.0372(18) 0.058(2) -0.0057(15) 0.0196(16) -0.0059(14) C13 0.0260(17) 0.0385(17) 0.0396(18) -0.0051(14) 0.0085(14) -0.0044(14) C14 0.0232(16) 0.0306(15) 0.0331(17) -0.0076(12) 0.0142(13) -0.0015(13) C15 0.0302(17) 0.0359(16) 0.0272(16) -0.0015(13) 0.0070(13) 0.0026(14) C16 0.0365(19) 0.0517(19) 0.0340(18) 0.0017(15) 0.0038(15) 0.0009(16) C17 0.044(2) 0.078(3) 0.0308(18) -0.0071(17) 0.0028(16) -0.001(2) C18 0.048(2) 0.064(2) 0.0329(18) -0.0203(16) 0.0098(16) -0.0011(18) C19 0.0331(17) 0.0452(18) 0.0270(16) -0.0131(14) 0.0154(14) -0.0047(15) C20 0.0364(18) 0.0428(18) 0.0383(18) 0.0049(14) 0.0076(15) -0.0030(15) C21 0.0325(18) 0.0439(18) 0.0346(17) -0.0039(14) 0.0096(14) 0.0099(15) C22 0.042(2) 0.058(2) 0.0401(19) -0.0083(15) 0.0247(16) -0.0019(17) C23 0.045(2) 0.0436(19) 0.048(2) -0.0163(15) 0.0204(17) -0.0025(16) C24 0.0335(18) 0.0420(18) 0.0441(19) 0.0037(14) 0.0103(15) 0.0013(15) C25 0.0183(14) 0.0358(16) 0.0222(15) 0.0015(12) 0.0071(12) 0.0050(13) C26 0.0195(15) 0.0357(16) 0.0254(15) -0.0007(12) 0.0039(12) 0.0012(13) C27 0.0305(17) 0.0415(18) 0.0244(16) -0.0042(13) 0.0003(13) 0.0015(14) C28 0.044(2) 0.0471(19) 0.0224(16) 0.0023(14) 0.0034(14) 0.0036(16) C29 0.0365(18) 0.0375(17) 0.0292(17) 0.0080(14) 0.0044(14) 0.0041(15) C30 0.0227(15) 0.0328(16) 0.0278(16) 0.0004(12) 0.0065(12) 0.0043(13) C31 0.0321(17) 0.0389(17) 0.0257(16) -0.0076(13) 0.0045(13) -0.0094(14) C32 0.053(2) 0.0353(17) 0.0416(19) -0.0028(14) 0.0144(17) -0.0021(16) C33 0.0380(19) 0.056(2) 0.047(2) -0.0104(16) 0.0106(16) -0.0173(17) C34 0.0333(17) 0.0328(16) 0.0292(16) 0.0044(12) 0.0082(14) 0.0005(14) C35 0.056(2) 0.0396(18) 0.045(2) -0.0064(15) 0.0095(17) 0.0058(17) C36 0.050(2) 0.0450(19) 0.043(2) 0.0033(15) 0.0141(17) -0.0145(17) C37 0.0270(17) 0.0437(18) 0.0371(17) -0.0001(14) 0.0093(14) 0.0029(14) C38 0.0324(17) 0.0452(18) 0.0324(17) -0.0060(14) 0.0128(14) 0.0007(15) C39 0.0194(15) 0.0453(18) 0.0373(18) 0.0033(14) 0.0135(13) 0.0077(14) C40 0.0284(18) 0.058(2) 0.0391(19) 0.0120(16) 0.0101(15) 0.0044(16) C41 0.037(2) 0.081(3) 0.047(2) 0.025(2) 0.0158(17) 0.009(2) C42 0.044(2) 0.063(2) 0.067(3) 0.031(2) 0.032(2) 0.013(2) C43 0.055(2) 0.0390(19) 0.078(3) 0.0066(18) 0.036(2) 0.0031(17) C44 0.049(2) 0.046(2) 0.047(2) -0.0004(16) 0.0286(17) 0.0030(17) 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C9 Al1 C1 115.90(12) C9 Al1 N1 69.86(10) C1 Al1 N1 120.99(10) C9 Al1 H1 120.6(10) C1 Al1 H1 114.0(10) N1 Al1 H1 108.6(10) N2 Si1 C1 116.44(11) N2 Si1 C24 115.06(12) C1 Si1 C24 111.86(13) N2 Si1 H2 104.0(11) C1 Si1 H2 104.2(11) C24 Si1 H2 103.3(11) N2 Si2 C38 112.36(12) N2 Si2 C37 108.56(12) C38 Si2 C37 109.35(14) N2 Si2 C39 112.42(11) C38 Si2 C39 106.45(14) C37 Si2 C39 107.56(13) C14 N1 C15 113.4(2) C14 N1 C19 111.6(2) C15 N1 C19 113.8(2) C14 N1 Al1 84.09(15) C15 N1 Al1 117.59(16) C19 N1 Al1 112.92(16) C25 N2 Si1 120.83(17) C25 N2 Si2 119.61(17) Si1 N2 Si2 119.33(12) C2 C1 Si1 127.7(2) C2 C1 Al1 112.9(2) Si1 C1 Al1 119.34(14) C1 C2 C3 130.5(3) C1 C2 H2A 114.7 C3 C2 H2A 114.7 C8 C3 C4 117.7(3) C8 C3 C2 122.3(3) C4 C3 C2 119.9(3) C5 C4 C3 121.0(3) C5 C4 H4A 119.5 C3 C4 H4A 119.5 C6 C5 C4 120.3(3) C6 C5 H5A 119.9 C4 C5 H5A 119.9 C7 C6 C5 119.3(3) C7 C6 H6A 120.3 C5 C6 H6A 120.3 C6 C7 C8 120.6(3) C6 C7 H7A 119.7 C8 C7 H7A 119.7 C3 C8 C7 121.0(3) C3 C8 H8A 119.5 C7 C8 H8A 119.5 C14 C9 C10 118.0(3) C14 C9 Al1 95.47(19) C10 C9 Al1 146.6(2) C11 C10 C9 120.5(3) C11 C10 H10A 119.7 C9 C10 H10A 119.7 C12 C11 C10 120.1(3) C12 C11 H11A 120.0 C10 C11 H11A 120.0 C11 C12 C13 121.2(3) C11 C12 H12A 119.4 C13 C12 H12A 119.4 C12 C13 C14 117.8(3) C12 C13 H13A 121.1 C14 C13 H13A 121.1 C9 C14 C13 122.4(3) C9 C14 N1 110.6(2) C13 C14 N1 127.0(3) C20 C15 C16 110.8(2) C20 C15 C21 107.0(2) C16 C15 C21 107.6(2) C20 C15 N1 110.0(2) C16 C15 N1 112.2(2) C21 C15 N1 109.0(2) C17 C16 C15 113.8(3) C17 C16 H16A 108.8 C15 C16 H16A 108.8 C17 C16 H16B 108.8 C15 C16 H16B 108.8 H16A C16 H16B 107.7 C16 C17 C18 109.8(3) C16 C17 H17A 109.7 C18 C17 H17A 109.7 C16 C17 H17B 109.7 C18 C17 H17B 109.7 H17A C17 H17B 108.2 C17 C18 C19 113.9(3) C17 C18 H18A 108.8 C19 C18 H18A 108.8 C17 C18 H18B 108.8 C19 C18 H18B 108.8 H18A C18 H18B 107.7 C18 C19 C23 108.6(3) C18 C19 C22 109.9(2) C23 C19 C22 107.1(3) C18 C19 N1 111.6(2) C23 C19 N1 109.6(2) C22 C19 N1 110.0(2) C15 C20 H20A 109.5 C15 C20 H20B 109.5 H20A C20 H20B 109.5 C15 C20 H20C 109.5 H20A C20 H20C 109.5 H20B C20 H20C 109.5 C15 C21 H21A 109.5 C15 C21 H21B 109.5 H21A C21 H21B 109.5 C15 C21 H21C 109.5 H21A C21 H21C 109.5 H21B C21 H21C 109.5 C19 C22 H22A 109.5 C19 C22 H22B 109.5 H22A C22 H22B 109.5 C19 C22 H22C 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 C19 C23 H23A 109.5 C19 C23 H23B 109.5 H23A C23 H23B 109.5 C19 C23 H23C 109.5 H23A C23 H23C 109.5 H23B C23 H23C 109.5 Si1 C24 H24A 109.5 Si1 C24 H24B 109.5 H24A C24 H24B 109.5 Si1 C24 H24C 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 C26 C25 C30 119.5(2) C26 C25 N2 120.5(2) C30 C25 N2 120.1(2) C27 C26 C25 119.1(2) C27 C26 C31 117.7(2) C25 C26 C31 123.2(2) C28 C27 C26 121.6(3) C28 C27 H27A 119.2 C26 C27 H27A 119.2 C27 C28 C29 119.5(3) C27 C28 H28A 120.3 C29 C28 H28A 120.3 C28 C29 C30 121.5(3) C28 C29 H29A 119.2 C30 C29 H29A 119.2 C29 C30 C25 118.8(3) C29 C30 C34 117.8(2) C25 C30 C34 123.4(2) C26 C31 C32 112.5(2) C26 C31 C33 110.9(2) C32 C31 C33 109.2(2) C26 C31 H31A 108.1 C32 C31 H31A 108.1 C33 C31 H31A 108.1 C31 C32 H32A 109.5 C31 C32 H32B 109.5 H32A C32 H32B 109.5 C31 C32 H32C 109.5 H32A C32 H32C 109.5 H32B C32 H32C 109.5 C31 C33 H33A 109.5 C31 C33 H33B 109.5 H33A C33 H33B 109.5 C31 C33 H33C 109.5 H33A C33 H33C 109.5 H33B C33 H33C 109.5 C30 C34 C35 111.5(2) C30 C34 C36 112.3(2) C35 C34 C36 109.8(2) C30 C34 H34A 107.7 C35 C34 H34A 107.7 C36 C34 H34A 107.7 C34 C35 H35A 109.5 C34 C35 H35B 109.5 H35A C35 H35B 109.5 C34 C35 H35C 109.5 H35A C35 H35C 109.5 H35B C35 H35C 109.5 C34 C36 H36A 109.5 C34 C36 H36B 109.5 H36A C36 H36B 109.5 C34 C36 H36C 109.5 H36A C36 H36C 109.5 H36B C36 H36C 109.5 Si2 C37 H37A 109.5 Si2 C37 H37B 109.5 H37A C37 H37B 109.5 Si2 C37 H37C 109.5 H37A C37 H37C 109.5 H37B C37 H37C 109.5 Si2 C38 H38A 109.5 Si2 C38 H38B 109.5 H38A C38 H38B 109.5 Si2 C38 H38C 109.5 H38A C38 H38C 109.5 H38B C38 H38C 109.5 C44 C39 C40 116.7(3) C44 C39 Si2 121.7(2) C40 C39 Si2 121.3(2) C41 C40 C39 121.8(3) C41 C40 H40A 119.1 C39 C40 H40A 119.1 C42 C41 C40 120.4(3) C42 C41 H41A 119.8 C40 C41 H41A 119.8 C41 C42 C43 119.8(3) C41 C42 H42A 120.1 C43 C42 H42A 120.1 C42 C43 C44 119.6(3) C42 C43 H43A 120.2 C44 C43 H43A 120.2 C39 C44 C43 121.7(3) C39 C44 H44A 119.1 C43 C44 H44A 119.1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Al1 C9 1.957(3) Al1 C1 1.990(3) Al1 N1 2.165(2) Al1 H1 1.52(3) Si1 N2 1.748(2) Si1 C1 1.863(3) Si1 C24 1.865(3) Si1 H2 1.43(3) Si2 N2 1.760(2) Si2 C38 1.864(3) Si2 C37 1.866(3) Si2 C39 1.888(3) N1 C14 1.495(3) N1 C15 1.553(4) N1 C19 1.570(3) N2 C25 1.446(3) C1 C2 1.352(4) C2 C3 1.482(4) C2 H2A 0.9500 C3 C8 1.379(4) C3 C4 1.403(4) C4 C5 1.380(4) C4 H4A 0.9500 C5 C6 1.375(4) C5 H5A 0.9500 C6 C7 1.375(4) C6 H6A 0.9500 C7 C8 1.384(4) C7 H7A 0.9500 C8 H8A 0.9500 C9 C14 1.383(4) C9 C10 1.394(4) C10 C11 1.385(4) C10 H10A 0.9500 C11 C12 1.378(4) C11 H11A 0.9500 C12 C13 1.381(4) C12 H12A 0.9500 C13 C14 1.397(4) C13 H13A 0.9500 C15 C20 1.524(4) C15 C16 1.529(4) C15 C21 1.537(4) C16 C17 1.515(4) C16 H16A 0.9900 C16 H16B 0.9900 C17 C18 1.520(5) C17 H17A 0.9900 C17 H17B 0.9900 C18 C19 1.525(4) C18 H18A 0.9900 C18 H18B 0.9900 C19 C23 1.529(4) C19 C22 1.544(4) C20 H20A 0.9800 C20 H20B 0.9800 C20 H20C 0.9800 C21 H21A 0.9800 C21 H21B 0.9800 C21 H21C 0.9800 C22 H22A 0.9800 C22 H22B 0.9800 C22 H22C 0.9800 C23 H23A 0.9800 C23 H23B 0.9800 C23 H23C 0.9800 C24 H24A 0.9800 C24 H24B 0.9800 C24 H24C 0.9800 C25 C26 1.409(4) C25 C30 1.416(4) C26 C27 1.391(4) C26 C31 1.532(4) C27 C28 1.371(4) C27 H27A 0.9500 C28 C29 1.381(4) C28 H28A 0.9500 C29 C30 1.390(4) C29 H29A 0.9500 C30 C34 1.515(4) C31 C32 1.534(4) C31 C33 1.539(4) C31 H31A 1.0000 C32 H32A 0.9800 C32 H32B 0.9800 C32 H32C 0.9800 C33 H33A 0.9800 C33 H33B 0.9800 C33 H33C 0.9800 C34 C35 1.527(4) C34 C36 1.541(4) C34 H34A 1.0000 C35 H35A 0.9800 C35 H35B 0.9800 C35 H35C 0.9800 C36 H36A 0.9800 C36 H36B 0.9800 C36 H36C 0.9800 C37 H37A 0.9800 C37 H37B 0.9800 C37 H37C 0.9800 C38 H38A 0.9800 C38 H38B 0.9800 C38 H38C 0.9800 C39 C44 1.391(4) C39 C40 1.397(4) C40 C41 1.384(4) C40 H40A 0.9500 C41 C42 1.369(5) C41 H41A 0.9500 C42 C43 1.380(5) C42 H42A 0.9500 C43 C44 1.400(4) C43 H43A 0.9500 C44 H44A 0.9500