#------------------------------------------------------------------------------ #$Date: 2011-01-03 12:48:23 +0000 (Mon, 03 Jan 2011) $ #$Revision: 5312 $ #$URL: svn://www.crystallography.net/cod/cif/4/4308315.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_4308315 loop_ _publ_author_name 'Christina Y. Tang' 'Andrew R. Cowley' 'Anthony J. Downs' 'Simon Parsons' _publ_section_title ; Preparation and Characterization of Lithium Imidoalanate Complexes Li2[(RN)4(AlH2)6] (R = Me or tBu): First Examples of Aluminum-Rich Imidoalanes with an Adamantoid Structure ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 5439 _journal_page_last 5446 _journal_volume 46 _journal_year 2007 _chemical_compound_source 'synthesis as described' _chemical_formula_moiety 'C18 H48 Al6 N6' _chemical_formula_sum 'C18 H48 Al6 N6' _chemical_formula_weight 510.51 _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _cell_angle_alpha 92.1463(9) _cell_angle_beta 93.8153(9) _cell_angle_gamma 91.3870(11) _cell_formula_units_Z 4 _cell_length_a 10.5708(2) _cell_length_b 16.5470(4) _cell_length_c 17.0406(4) _cell_measurement_reflns_used 13103 _cell_measurement_temperature 150 _cell_measurement_theta_max 27 _cell_measurement_theta_min 1 _cell_volume 2970.90(11) _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _diffrn_ambient_temperature 150 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_reflns_av_R_equivalents 0.097 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 23915 _diffrn_reflns_theta_full 27.536 _diffrn_reflns_theta_max 27.536 _diffrn_reflns_theta_min 5.00 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.233 _exptl_absorpt_correction_T_max 0.95 _exptl_absorpt_correction_T_min 0.89 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.141 _exptl_crystal_description block _exptl_crystal_F_000 1104 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_thermal_history ; The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis. ; _refine_diff_density_max 0.31 _refine_diff_density_min -0.32 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0872 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 589 _refine_ls_number_reflns 6508 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1078 _refine_ls_R_factor_gt 0.0405 _refine_ls_shift/su_max 0.037092 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.340 0.148 0.159 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0970 _refine_ls_wR_factor_gt 0.0449 _refine_ls_wR_factor_ref 0.0449 _reflns_limit_h_max 13 _reflns_limit_h_min -13 _reflns_limit_k_max 21 _reflns_limit_k_min -21 _reflns_limit_l_max 22 _reflns_limit_l_min 0 _reflns_number_gt 6508 _reflns_number_total 13623 _reflns_threshold_expression I>3.00u(I) _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _oxford_refine_ls_scale 0.15407(19) _[local]_cod_data_source_file ic7006827_si3.cif _[local]_cod_data_source_block Al6N6 _[local]_cod_cif_authors_sg_H-M 'P -1 ' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4308315 loop_ _symmetry_equiv_pos_as_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_occupancy _atom_site_adp_type Al1 Al 0.46773(9) 0.11792(6) 0.45546(6) 0.0221 1.0000 Uani Al2 Al 0.66785(8) -0.03460(6) 0.44363(5) 0.0214 1.0000 Uani Al3 Al 0.57182(8) 0.02778(6) 0.61886(5) 0.0217 1.0000 Uani N1 N 0.5711(2) 0.04918(15) 0.39713(15) 0.0217 1.0000 Uani C1 C 0.6388(3) 0.0849(2) 0.33052(19) 0.0278 1.0000 Uani C2 C 0.7438(4) 0.1442(2) 0.3633(2) 0.0426 1.0000 Uani C3 C 0.5484(4) 0.1245(2) 0.2708(2) 0.0385 1.0000 Uani N2 N 0.6730(2) -0.03776(15) 0.55499(15) 0.0215 1.0000 Uani C4 C 0.7992(3) -0.0516(2) 0.59813(19) 0.0294 1.0000 Uani C5 C 0.8870(3) 0.0220(2) 0.5944(2) 0.0424 1.0000 Uani C6 C 0.8610(3) -0.1274(2) 0.5672(2) 0.0392 1.0000 Uani N3 N 0.4797(2) 0.10908(15) 0.56687(15) 0.0213 1.0000 Uani C7 C 0.4833(3) 0.1919(2) 0.6077(2) 0.0293 1.0000 Uani C8 C 0.6181(4) 0.2264(2) 0.6154(2) 0.0365 1.0000 Uani C9 C 0.4252(4) 0.1902(2) 0.6870(2) 0.0383 1.0000 Uani Al4 Al 0.18844(9) 0.45584(6) 0.52358(5) 0.0216 1.0000 Uani Al5 Al -0.10555(9) 0.43522(6) 0.58104(5) 0.0213 1.0000 Uani Al6 Al 0.01466(9) 0.61949(6) 0.55433(5) 0.0210 1.0000 Uani N4 N 0.0505(2) 0.39117(15) 0.55565(14) 0.0204 1.0000 Uani C10 C 0.0990(3) 0.3204(2) 0.60213(19) 0.0271 1.0000 Uani C11 C 0.1347(4) 0.3471(2) 0.6872(2) 0.0416 1.0000 Uani C12 C 0.0027(4) 0.2493(2) 0.5976(2) 0.0356 1.0000 Uani N5 N -0.1161(2) 0.55001(15) 0.58563(14) 0.0202 1.0000 Uani C13 C -0.1849(3) 0.5767(2) 0.65667(19) 0.0272 1.0000 Uani C14 C -0.0938(3) 0.5818(2) 0.73010(19) 0.0328 1.0000 Uani C15 C -0.2524(3) 0.6554(2) 0.6443(2) 0.0352 1.0000 Uani N6 N 0.1679(2) 0.56923(15) 0.52963(15) 0.0210 1.0000 Uani C16 C 0.2811(3) 0.6228(2) 0.55819(19) 0.0268 1.0000 Uani C17 C 0.3054(3) 0.6190(2) 0.6471(2) 0.0380 1.0000 Uani C18 C 0.4000(3) 0.6020(2) 0.5167(2) 0.0345 1.0000 Uani Al7 Al 0.56133(9) 0.60045(6) 0.07828(5) 0.0218 1.0000 Uani Al8 Al 0.32336(8) 0.46375(6) 0.04490(5) 0.0219 1.0000 Uani Al9 Al 0.43881(8) 0.55924(6) -0.10502(5) 0.0214 1.0000 Uani N7 N 0.4387(2) 0.52693(16) 0.11362(14) 0.0214 1.0000 Uani C19 C 0.3773(3) 0.5505(2) 0.18874(18) 0.0258 1.0000 Uani C20 C 0.2986(4) 0.6254(2) 0.1767(2) 0.0394 1.0000 Uani C21 C 0.4734(3) 0.5623(2) 0.2585(2) 0.0319 1.0000 Uani N8 N 0.3200(2) 0.48638(16) -0.06325(15) 0.0228 1.0000 Uani C22 C 0.1914(3) 0.4917(2) -0.10670(19) 0.0313 1.0000 Uani C23 C 0.1219(3) 0.5639(3) -0.0747(2) 0.0439 1.0000 Uani C24 C 0.1130(3) 0.4131(3) -0.1033(2) 0.0401 1.0000 Uani N9 N 0.5500(2) 0.61921(15) -0.03198(15) 0.0211 1.0000 Uani C25 C 0.5737(3) 0.70784(19) -0.0470(2) 0.0279 1.0000 Uani C26 C 0.4536(4) 0.7549(2) -0.0387(2) 0.0404 1.0000 Uani C27 C 0.6265(4) 0.7198(2) -0.1267(2) 0.0402 1.0000 Uani Al10 Al 0.06095(9) -0.00600(6) -0.11916(5) 0.0231 1.0000 Uani Al11 Al -0.02587(9) -0.12563(6) 0.02470(6) 0.0240 1.0000 Uani Al12 Al 0.17077(9) 0.03224(6) 0.06741(6) 0.0233 1.0000 Uani N10 N -0.0238(2) -0.09886(15) -0.08300(14) 0.0213 1.0000 Uani C28 C -0.0249(3) -0.17481(19) -0.13525(19) 0.0265 1.0000 Uani C29 C 0.1090(4) -0.2052(2) -0.1394(2) 0.0403 1.0000 Uani C30 C -0.0870(4) -0.1626(2) -0.2172(2) 0.0360 1.0000 Uani N11 N 0.0816(2) -0.06183(16) 0.09725(15) 0.0237 1.0000 Uani C31 C 0.1597(4) -0.1041(2) 0.1601(2) 0.0328 1.0000 Uani C32 C 0.2637(4) -0.1519(2) 0.1237(3) 0.0452 1.0000 Uani C33 C 0.0776(4) -0.1578(2) 0.2084(2) 0.0452 1.0000 Uani N12 N 0.1664(2) 0.05293(16) -0.04151(15) 0.0244 1.0000 Uani C34 C 0.2959(3) 0.0793(2) -0.0646(2) 0.0373 1.0000 Uani C35 C 0.3734(4) 0.0057(3) -0.0837(3) 0.0529 1.0000 Uani C36 C 0.2892(4) 0.1361(3) -0.1325(2) 0.0508 1.0000 Uani H1 H 0.450(3) 0.201(2) 0.428(2) 0.036(10) 1.0000 Uiso H2 H 0.786(3) -0.052(2) 0.404(2) 0.040(10) 1.0000 Uiso H3 H 0.628(3) 0.046(2) 0.699(2) 0.035(10) 1.0000 Uiso H4 H 0.315(3) 0.424(2) 0.546(2) 0.038(10) 1.0000 Uiso H5 H -0.180(4) 0.395(2) 0.639(2) 0.044(11) 1.0000 Uiso H6 H 0.034(3) 0.7033(19) 0.5977(19) 0.024(8) 1.0000 Uiso H7 H 0.601(4) 0.674(2) 0.131(2) 0.051(12) 1.0000 Uiso H8 H 0.202(3) 0.446(2) 0.081(2) 0.032(9) 1.0000 Uiso H9 H 0.384(3) 0.600(2) -0.175(2) 0.039(10) 1.0000 Uiso H10 H 0.106(4) -0.011(3) -0.201(2) 0.058(13) 1.0000 Uiso H11 H -0.037(3) -0.215(2) 0.038(2) 0.032(9) 1.0000 Uiso H12 H 0.300(3) 0.051(2) 0.112(2) 0.029(9) 1.0000 Uiso H13 H 0.6800 0.0396 0.3023 0.0339 1.0000 Uiso H21 H 0.7879 0.1675 0.3188 0.0513 1.0000 Uiso H22 H 0.8062 0.1153 0.3980 0.0513 1.0000 Uiso H23 H 0.7061 0.1888 0.3945 0.0513 1.0000 Uiso H31 H 0.5976 0.1471 0.2281 0.0465 1.0000 Uiso H32 H 0.5036 0.1692 0.2977 0.0465 1.0000 Uiso H33 H 0.4846 0.0833 0.2474 0.0465 1.0000 Uiso H41 H 0.7839 -0.0593 0.6547 0.0352 1.0000 Uiso H51 H 0.9702 0.0118 0.6232 0.0501 1.0000 Uiso H52 H 0.8477 0.0701 0.6192 0.0501 1.0000 Uiso H53 H 0.9009 0.0326 0.5381 0.0501 1.0000 Uiso H61 H 0.9442 -0.1343 0.5973 0.0474 1.0000 Uiso H62 H 0.8043 -0.1756 0.5738 0.0474 1.0000 Uiso H63 H 0.8751 -0.1221 0.5102 0.0474 1.0000 Uiso H71 H 0.4313 0.2282 0.5736 0.0351 1.0000 Uiso H81 H 0.6192 0.2811 0.6424 0.0432 1.0000 Uiso H82 H 0.6734 0.1897 0.6470 0.0432 1.0000 Uiso H83 H 0.6504 0.2311 0.5619 0.0432 1.0000 Uiso H91 H 0.4293 0.2459 0.7121 0.0461 1.0000 Uiso H92 H 0.4735 0.1527 0.7219 0.0461 1.0000 Uiso H93 H 0.3347 0.1709 0.6792 0.0461 1.0000 Uiso H101 H 0.1775 0.3014 0.5784 0.0329 1.0000 Uiso H111 H 0.1664 0.2999 0.7169 0.0499 1.0000 Uiso H112 H 0.0585 0.3688 0.7117 0.0499 1.0000 Uiso H113 H 0.2028 0.3903 0.6889 0.0499 1.0000 Uiso H121 H 0.0381 0.2040 0.6288 0.0435 1.0000 Uiso H122 H -0.0779 0.2671 0.6195 0.0435 1.0000 Uiso H123 H -0.0147 0.2302 0.5414 0.0435 1.0000 Uiso H131 H -0.2510 0.5342 0.6649 0.0331 1.0000 Uiso H141 H -0.1405 0.5995 0.7766 0.0397 1.0000 Uiso H142 H -0.0236 0.6218 0.7226 0.0397 1.0000 Uiso H143 H -0.0576 0.5274 0.7393 0.0397 1.0000 Uiso H151 H -0.2965 0.6709 0.6925 0.0424 1.0000 Uiso H152 H -0.1892 0.6990 0.6338 0.0424 1.0000 Uiso H153 H -0.3161 0.6484 0.5983 0.0424 1.0000 Uiso H161 H 0.2599 0.6798 0.5462 0.0318 1.0000 Uiso H171 H 0.3803 0.6546 0.6650 0.0450 1.0000 Uiso H172 H 0.2290 0.6378 0.6735 0.0450 1.0000 Uiso H173 H 0.3227 0.5620 0.6612 0.0450 1.0000 Uiso H181 H 0.4718 0.6389 0.5375 0.0413 1.0000 Uiso H182 H 0.4222 0.5447 0.5265 0.0413 1.0000 Uiso H183 H 0.3842 0.6088 0.4588 0.0413 1.0000 Uiso H191 H 0.3181 0.5051 0.2004 0.0314 1.0000 Uiso H201 H 0.2586 0.6404 0.2266 0.0478 1.0000 Uiso H202 H 0.3546 0.6712 0.1620 0.0478 1.0000 Uiso H203 H 0.2309 0.6138 0.1337 0.0478 1.0000 Uiso H211 H 0.4287 0.5777 0.3066 0.0382 1.0000 Uiso H212 H 0.5359 0.6062 0.2479 0.0382 1.0000 Uiso H213 H 0.5189 0.5108 0.2672 0.0382 1.0000 Uiso H221 H 0.2051 0.5009 -0.1632 0.0374 1.0000 Uiso H231 H 0.0369 0.5669 -0.1038 0.0528 1.0000 Uiso H232 H 0.1725 0.6146 -0.0819 0.0528 1.0000 Uiso H233 H 0.1107 0.5575 -0.0174 0.0528 1.0000 Uiso H241 H 0.0287 0.4188 -0.1326 0.0473 1.0000 Uiso H242 H 0.1001 0.4015 -0.0472 0.0473 1.0000 Uiso H243 H 0.1589 0.3676 -0.1279 0.0473 1.0000 Uiso H251 H 0.6385 0.7297 -0.0057 0.0335 1.0000 Uiso H261 H 0.4708 0.8132 -0.0488 0.0491 1.0000 Uiso H262 H 0.4253 0.7500 0.0158 0.0491 1.0000 Uiso H263 H 0.3855 0.7326 -0.0777 0.0491 1.0000 Uiso H271 H 0.6407 0.7789 -0.1343 0.0488 1.0000 Uiso H272 H 0.7088 0.6915 -0.1291 0.0488 1.0000 Uiso H273 H 0.5648 0.6968 -0.1692 0.0488 1.0000 Uiso H281 H -0.0760 -0.2172 -0.1103 0.0316 1.0000 Uiso H291 H 0.1074 -0.2554 -0.1740 0.0482 1.0000 Uiso H292 H 0.1636 -0.1627 -0.1615 0.0482 1.0000 Uiso H293 H 0.1441 -0.2176 -0.0853 0.0482 1.0000 Uiso H301 H -0.0855 -0.2142 -0.2495 0.0427 1.0000 Uiso H302 H -0.1769 -0.1463 -0.2127 0.0427 1.0000 Uiso H303 H -0.0394 -0.1192 -0.2431 0.0427 1.0000 Uiso H311 H 0.2016 -0.0615 0.1968 0.0391 1.0000 Uiso H321 H 0.3144 -0.1795 0.1660 0.0541 1.0000 Uiso H322 H 0.2246 -0.1933 0.0846 0.0541 1.0000 Uiso H323 H 0.3203 -0.1143 0.0966 0.0541 1.0000 Uiso H331 H 0.1327 -0.1846 0.2492 0.0542 1.0000 Uiso H332 H 0.0145 -0.1240 0.2348 0.0542 1.0000 Uiso H333 H 0.0320 -0.2000 0.1729 0.0542 1.0000 Uiso H341 H 0.3402 0.1091 -0.0182 0.0445 1.0000 Uiso H351 H 0.4590 0.0239 -0.0989 0.0634 1.0000 Uiso H352 H 0.3289 -0.0269 -0.1283 0.0634 1.0000 Uiso H353 H 0.3832 -0.0281 -0.0363 0.0634 1.0000 Uiso H361 H 0.3771 0.1518 -0.1456 0.0611 1.0000 Uiso H362 H 0.2430 0.1857 -0.1172 0.0611 1.0000 Uiso H363 H 0.2432 0.1083 -0.1795 0.0611 1.0000 Uiso 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 0.0242(5) 0.0202(5) 0.0221(5) 0.0011(4) 0.0023(4) 0.0006(4) Al2 0.0189(4) 0.0233(5) 0.0220(5) 0.0011(4) 0.0021(4) 0.0004(4) Al3 0.0203(5) 0.0238(5) 0.0206(5) -0.0009(4) -0.0004(4) -0.0005(4) N1 0.0218(13) 0.0235(13) 0.0200(13) 0.0018(11) 0.0019(10) -0.0008(10) C1 0.0334(18) 0.0269(17) 0.0244(17) 0.0055(13) 0.0084(14) -0.0008(14) C2 0.042(2) 0.041(2) 0.045(2) 0.0057(18) 0.0113(18) -0.0164(17) C3 0.053(2) 0.039(2) 0.0249(18) 0.0076(16) 0.0030(16) 0.0040(17) N2 0.0171(12) 0.0244(14) 0.0227(13) 0.0006(11) -0.0024(10) 0.0014(10) C4 0.0212(16) 0.041(2) 0.0256(17) 0.0023(14) -0.0021(13) 0.0070(14) C5 0.0231(17) 0.049(2) 0.053(2) -0.0116(19) -0.0029(16) -0.0037(16) C6 0.035(2) 0.043(2) 0.040(2) 0.0072(17) -0.0002(16) 0.0168(17) N3 0.0251(13) 0.0182(13) 0.0205(13) -0.0012(10) 0.0024(11) -0.0014(10) C7 0.0341(18) 0.0256(17) 0.0281(17) -0.0043(14) 0.0047(14) 0.0008(14) C8 0.043(2) 0.0281(19) 0.037(2) -0.0047(15) 0.0005(16) -0.0100(16) C9 0.048(2) 0.035(2) 0.0325(19) -0.0084(16) 0.0111(17) -0.0009(17) Al4 0.0203(4) 0.0220(5) 0.0226(5) 0.0014(4) 0.0014(4) 0.0010(4) Al5 0.0219(5) 0.0214(5) 0.0208(5) 0.0022(4) 0.0040(4) -0.0004(4) Al6 0.0228(5) 0.0197(5) 0.0206(5) -0.0004(4) 0.0025(4) 0.0004(4) N4 0.0222(13) 0.0204(13) 0.0185(13) 0.0032(10) -0.0009(10) 0.0000(10) C10 0.0287(17) 0.0262(17) 0.0273(17) 0.0072(14) 0.0032(13) 0.0084(13) C11 0.051(2) 0.044(2) 0.0298(19) 0.0093(17) -0.0065(17) 0.0094(18) C12 0.046(2) 0.0233(17) 0.039(2) 0.0097(15) 0.0122(17) 0.0029(15) N5 0.0186(12) 0.0260(14) 0.0162(12) -0.0010(10) 0.0041(10) 0.0019(10) C13 0.0271(16) 0.0291(17) 0.0266(17) -0.0039(14) 0.0134(14) -0.0012(13) C14 0.043(2) 0.039(2) 0.0174(16) -0.0012(14) 0.0083(15) 0.0059(16) C15 0.0364(19) 0.037(2) 0.0330(19) -0.0068(16) 0.0077(15) 0.0079(16) N6 0.0210(12) 0.0199(13) 0.0219(13) 0.0002(10) 0.0017(10) -0.0008(10) C16 0.0235(16) 0.0274(17) 0.0287(17) -0.0018(14) -0.0010(13) -0.0029(13) C17 0.0341(19) 0.046(2) 0.032(2) 0.0006(16) -0.0089(16) 0.0018(16) C18 0.0229(16) 0.0337(19) 0.047(2) -0.0018(16) 0.0039(15) -0.0046(14) Al7 0.0228(5) 0.0223(5) 0.0201(5) -0.0016(4) 0.0033(4) -0.0026(4) Al8 0.0189(4) 0.0260(5) 0.0211(5) 0.0007(4) 0.0036(4) -0.0018(4) Al9 0.0208(4) 0.0241(5) 0.0193(5) 0.0022(4) 0.0014(4) 0.0003(4) N7 0.0208(13) 0.0280(14) 0.0155(12) -0.0006(10) 0.0036(10) 0.0008(11) C19 0.0291(17) 0.0276(17) 0.0217(16) -0.0006(13) 0.0105(13) 0.0003(13) C20 0.041(2) 0.046(2) 0.033(2) -0.0046(17) 0.0104(16) 0.0129(17) C21 0.0368(19) 0.0361(19) 0.0226(17) -0.0047(14) 0.0041(14) 0.0028(15) N8 0.0151(12) 0.0305(15) 0.0224(13) -0.0003(11) -0.0007(10) -0.0027(10) C22 0.0197(16) 0.051(2) 0.0232(17) 0.0067(15) -0.0031(13) -0.0014(15) C23 0.0252(18) 0.057(3) 0.050(2) 0.009(2) -0.0023(17) 0.0112(17) C24 0.0247(17) 0.060(3) 0.033(2) -0.0053(18) -0.0025(15) -0.0148(17) N9 0.0231(13) 0.0193(13) 0.0210(13) 0.0019(10) 0.0030(10) -0.0001(10) C25 0.0321(17) 0.0199(16) 0.0317(18) 0.0015(13) 0.0042(14) -0.0038(13) C26 0.043(2) 0.0286(19) 0.051(2) 0.0060(17) 0.0107(18) 0.0079(16) C27 0.048(2) 0.0304(19) 0.044(2) 0.0105(16) 0.0124(18) -0.0072(17) Al10 0.0264(5) 0.0247(5) 0.0182(5) -0.0001(4) 0.0026(4) -0.0025(4) Al11 0.0297(5) 0.0213(5) 0.0206(5) 0.0019(4) -0.0011(4) -0.0014(4) Al12 0.0218(5) 0.0251(5) 0.0223(5) -0.0009(4) -0.0022(4) -0.0009(4) N10 0.0231(13) 0.0221(13) 0.0182(13) -0.0019(10) -0.0019(10) 0.0011(10) C28 0.0356(18) 0.0192(15) 0.0242(16) -0.0033(13) 0.0006(14) 0.0002(13) C29 0.049(2) 0.033(2) 0.039(2) -0.0082(16) 0.0023(18) 0.0125(17) C30 0.050(2) 0.0321(19) 0.0249(18) -0.0062(15) -0.0016(16) -0.0026(16) N11 0.0278(14) 0.0244(14) 0.0184(13) 0.0030(11) -0.0042(11) 0.0020(11) C31 0.047(2) 0.0281(18) 0.0227(17) 0.0051(14) -0.0077(15) 0.0055(15) C32 0.046(2) 0.039(2) 0.050(2) 0.0060(18) -0.0070(19) 0.0187(18) C33 0.066(3) 0.042(2) 0.028(2) 0.0128(17) -0.0062(18) 0.005(2) N12 0.0222(13) 0.0283(14) 0.0226(14) -0.0016(11) 0.0042(11) -0.0046(11) C34 0.0295(18) 0.047(2) 0.034(2) -0.0071(17) 0.0086(15) -0.0165(16) C35 0.0255(19) 0.075(3) 0.058(3) -0.012(2) 0.0117(18) -0.0025(19) C36 0.056(3) 0.054(3) 0.043(2) 0.000(2) 0.017(2) -0.025(2) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Al 0.0645 0.0514 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886 1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N2 2_656 Al1 . N1 . 91.36(11) yes N2 2_656 Al1 . N3 . 90.78(11) yes N1 . Al1 . N3 . 116.80(12) yes N2 2_656 Al1 . H1 . 120.7(14) no N1 . Al1 . H1 . 117.5(14) no N3 . Al1 . H1 . 114.7(14) no N3 2_656 Al2 . N1 . 91.11(11) yes N3 2_656 Al2 . N2 . 91.16(11) yes N1 . Al2 . N2 . 116.29(11) yes N3 2_656 Al2 . H2 . 121.9(14) no N1 . Al2 . H2 . 113.7(14) no N2 . Al2 . H2 . 118.1(14) no N1 2_656 Al3 . N2 . 91.51(11) yes N1 2_656 Al3 . N3 . 91.81(11) yes N2 . Al3 . N3 . 116.09(12) yes N1 2_656 Al3 . H3 . 119.6(14) no N2 . Al3 . H3 . 114.3(14) no N3 . Al3 . H3 . 118.5(14) no Al1 . N1 . Al2 . 122.88(14) yes Al1 . N1 . Al3 2_656 88.76(11) yes Al2 . N1 . Al3 2_656 88.34(11) yes Al1 . N1 . C1 . 118.0(2) yes Al2 . N1 . C1 . 110.59(19) yes Al3 2_656 N1 . C1 . 123.5(2) yes N1 . C1 . C2 . 110.1(3) yes N1 . C1 . C3 . 112.6(3) yes C2 . C1 . C3 . 111.3(3) yes N1 . C1 . H13 . 107.535 no C2 . C1 . H13 . 107.541 no C3 . C1 . H13 . 107.538 no C1 . C2 . H21 . 109.465 no C1 . C2 . H22 . 109.467 no H21 . C2 . H22 . 109.474 no C1 . C2 . H23 . 109.470 no H21 . C2 . H23 . 109.475 no H22 . C2 . H23 . 109.476 no C1 . C3 . H31 . 109.469 no C1 . C3 . H32 . 109.467 no H31 . C3 . H32 . 109.478 no C1 . C3 . H33 . 109.466 no H31 . C3 . H33 . 109.477 no H32 . C3 . H33 . 109.470 no Al2 . N2 . Al3 . 123.69(14) yes Al2 . N2 . Al1 2_656 88.97(11) yes Al3 . N2 . Al1 2_656 88.17(11) yes Al2 . N2 . C4 . 117.67(19) yes Al3 . N2 . C4 . 110.00(19) yes Al1 2_656 N2 . C4 . 124.0(2) yes N2 . C4 . C5 . 110.5(3) yes N2 . C4 . C6 . 112.1(3) yes C5 . C4 . C6 . 110.9(3) yes N2 . C4 . H41 . 107.728 no C5 . C4 . H41 . 107.725 no C6 . C4 . H41 . 107.723 no C4 . C5 . H51 . 109.466 no C4 . C5 . H52 . 109.463 no H51 . C5 . H52 . 109.476 no C4 . C5 . H53 . 109.469 no H51 . C5 . H53 . 109.477 no H52 . C5 . H53 . 109.477 no C4 . C6 . H61 . 109.467 no C4 . C6 . H62 . 109.468 no H61 . C6 . H62 . 109.479 no C4 . C6 . H63 . 109.467 no H61 . C6 . H63 . 109.469 no H62 . C6 . H63 . 109.477 no Al3 . N3 . Al1 . 123.30(13) yes Al3 . N3 . Al2 2_656 88.54(11) yes Al1 . N3 . Al2 2_656 88.87(11) yes Al3 . N3 . C7 . 116.6(2) yes Al1 . N3 . C7 . 110.66(19) yes Al2 2_656 N3 . C7 . 125.16(19) yes N3 . C7 . C8 . 110.2(3) yes N3 . C7 . C9 . 111.8(3) yes C8 . C7 . C9 . 111.7(3) yes N3 . C7 . H71 . 107.627 no C8 . C7 . H71 . 107.632 no C9 . C7 . H71 . 107.624 no C7 . C8 . H81 . 109.473 no C7 . C8 . H82 . 109.472 no H81 . C8 . H82 . 109.476 no C7 . C8 . H83 . 109.465 no H81 . C8 . H83 . 109.470 no H82 . C8 . H83 . 109.470 no C7 . C9 . H91 . 109.466 no C7 . C9 . H92 . 109.466 no H91 . C9 . H92 . 109.476 no C7 . C9 . H93 . 109.467 no H91 . C9 . H93 . 109.476 no H92 . C9 . H93 . 109.477 no N5 2_566 Al4 . N4 . 90.73(11) yes N5 2_566 Al4 . N6 . 90.98(11) yes N4 . Al4 . N6 . 116.11(11) yes N5 2_566 Al4 . H4 . 121.7(14) no N4 . Al4 . H4 . 114.0(14) no N6 . Al4 . H4 . 118.5(14) no N6 2_566 Al5 . N4 . 91.41(11) yes N6 2_566 Al5 . N5 . 90.92(11) yes N4 . Al5 . N5 . 117.47(11) yes N6 2_566 Al5 . H5 . 119.4(15) no N4 . Al5 . H5 . 118.8(15) no N5 . Al5 . H5 . 113.6(15) no N4 2_566 Al6 . N5 . 91.47(11) yes N4 2_566 Al6 . N6 . 91.01(11) yes N5 . Al6 . N6 . 116.15(11) yes N4 2_566 Al6 . H6 . 121.5(12) no N5 . Al6 . H6 . 117.6(12) no N6 . Al6 . H6 . 114.5(12) no Al5 . N4 . Al4 . 122.71(14) yes Al5 . N4 . Al6 2_566 88.91(11) yes Al4 . N4 . Al6 2_566 88.72(11) yes Al5 . N4 . C10 . 117.91(19) yes Al4 . N4 . C10 . 110.69(19) yes Al6 2_566 N4 . C10 . 123.2(2) yes N4 . C10 . C11 . 110.6(3) yes N4 . C10 . C12 . 111.9(3) yes C11 . C10 . C12 . 110.9(3) yes N4 . C10 . H101 . 107.772 no C11 . C10 . H101 . 107.774 no C12 . C10 . H101 . 107.774 no C10 . C11 . H111 . 109.465 no C10 . C11 . H112 . 109.466 no H111 . C11 . H112 . 109.477 no C10 . C11 . H113 . 109.467 no H111 . C11 . H113 . 109.474 no H112 . C11 . H113 . 109.477 no C10 . C12 . H121 . 109.466 no C10 . C12 . H122 . 109.465 no H121 . C12 . H122 . 109.474 no C10 . C12 . H123 . 109.469 no H121 . C12 . H123 . 109.476 no H122 . C12 . H123 . 109.477 no Al6 . N5 . Al5 . 122.74(13) yes Al6 . N5 . Al4 2_566 88.90(11) yes Al5 . N5 . Al4 2_566 88.68(11) yes Al6 . N5 . C13 . 117.41(19) yes Al5 . N5 . C13 . 109.84(19) yes Al4 2_566 N5 . C13 . 125.6(2) yes N5 . C13 . C14 . 110.4(2) yes N5 . C13 . C15 . 112.1(3) yes C14 . C13 . C15 . 111.8(3) yes N5 . C13 . H131 . 107.438 no C14 . C13 . H131 . 107.438 no C15 . C13 . H131 . 107.438 no C13 . C14 . H141 . 109.464 no C13 . C14 . H142 . 109.469 no H141 . C14 . H142 . 109.477 no C13 . C14 . H143 . 109.466 no H141 . C14 . H143 . 109.469 no H142 . C14 . H143 . 109.482 no C13 . C15 . H151 . 109.464 no C13 . C15 . H152 . 109.469 no H151 . C15 . H152 . 109.476 no C13 . C15 . H153 . 109.466 no H151 . C15 . H153 . 109.470 no H152 . C15 . H153 . 109.483 no Al4 . N6 . Al6 . 124.05(14) yes Al4 . N6 . Al5 2_566 89.23(11) yes Al6 . N6 . Al5 2_566 88.49(11) yes Al4 . N6 . C16 . 118.43(19) yes Al6 . N6 . C16 . 110.20(19) yes Al5 2_566 N6 . C16 . 120.9(2) yes N6 . C16 . C17 . 110.5(3) yes N6 . C16 . C18 . 112.5(3) yes C17 . C16 . C18 . 110.7(3) yes N6 . C16 . H161 . 107.653 no C17 . C16 . H161 . 107.653 no C18 . C16 . H161 . 107.653 no C16 . C17 . H171 . 109.477 no C16 . C17 . H172 . 109.466 no H171 . C17 . H172 . 109.473 no C16 . C17 . H173 . 109.470 no H171 . C17 . H173 . 109.477 no H172 . C17 . H173 . 109.465 no C16 . C18 . H181 . 109.471 no C16 . C18 . H182 . 109.472 no H181 . C18 . H182 . 109.475 no C16 . C18 . H183 . 109.468 no H181 . C18 . H183 . 109.469 no H182 . C18 . H183 . 109.472 no N8 2_665 Al7 . N7 . 91.42(11) yes N8 2_665 Al7 . N9 . 91.10(11) yes N7 . Al7 . N9 . 116.12(11) yes N8 2_665 Al7 . H7 . 119.8(15) no N7 . Al7 . H7 . 118.2(15) no N9 . Al7 . H7 . 115.0(15) no N9 2_665 Al8 . N7 . 91.10(11) yes N9 2_665 Al8 . N8 . 91.51(11) yes N7 . Al8 . N8 . 116.65(12) yes N9 2_665 Al8 . H8 . 121.7(13) no N7 . Al8 . H8 . 112.4(13) no N8 . Al8 . H8 . 119.0(13) no N7 2_665 Al9 . N8 . 90.91(11) yes N7 2_665 Al9 . N9 . 91.39(11) yes N8 . Al9 . N9 . 117.11(12) yes N7 2_665 Al9 . H9 . 121.9(14) no N8 . Al9 . H9 . 112.3(14) no N9 . Al9 . H9 . 118.8(14) no Al7 . N7 . Al8 . 123.61(13) yes Al7 . N7 . Al9 2_665 88.82(11) yes Al8 . N7 . Al9 2_665 88.54(11) yes Al7 . N7 . C19 . 117.2(2) yes Al8 . N7 . C19 . 110.30(19) yes Al9 2_665 N7 . C19 . 124.1(2) yes N7 . C19 . C20 . 110.1(3) yes N7 . C19 . C21 . 112.3(3) yes C20 . C19 . C21 . 111.5(3) yes N7 . C19 . H191 . 107.549 no C20 . C19 . H191 . 107.548 no C21 . C19 . H191 . 107.549 no C19 . C20 . H201 . 109.470 no C19 . C20 . H202 . 109.464 no H201 . C20 . H202 . 109.474 no C19 . C20 . H203 . 109.468 no H201 . C20 . H203 . 109.483 no H202 . C20 . H203 . 109.468 no C19 . C21 . H211 . 109.469 no C19 . C21 . H212 . 109.464 no H211 . C21 . H212 . 109.476 no C19 . C21 . H213 . 109.467 no H211 . C21 . H213 . 109.482 no H212 . C21 . H213 . 109.470 no Al8 . N8 . Al9 . 122.71(14) yes Al8 . N8 . Al7 2_665 88.98(12) yes Al9 . N8 . Al7 2_665 88.65(11) yes Al8 . N8 . C22 . 117.20(19) yes Al9 . N8 . C22 . 110.4(2) yes Al7 2_665 N8 . C22 . 125.1(2) yes N8 . C22 . C23 . 110.0(3) yes N8 . C22 . C24 . 111.7(3) yes C23 . C22 . C24 . 111.6(3) yes N8 . C22 . H221 . 107.777 no C23 . C22 . H221 . 107.774 no C24 . C22 . H221 . 107.775 no C22 . C23 . H231 . 109.468 no C22 . C23 . H232 . 109.466 no H231 . C23 . H232 . 109.477 no C22 . C23 . H233 . 109.467 no H231 . C23 . H233 . 109.474 no H232 . C23 . H233 . 109.476 no C22 . C24 . H241 . 109.466 no C22 . C24 . H242 . 109.469 no H241 . C24 . H242 . 109.478 no C22 . C24 . H243 . 109.463 no H241 . C24 . H243 . 109.474 no H242 . C24 . H243 . 109.477 no Al9 . N9 . Al7 . 122.92(14) yes Al9 . N9 . Al8 2_665 88.80(11) yes Al7 . N9 . Al8 2_665 88.24(11) yes Al9 . N9 . C25 . 117.5(2) yes Al7 . N9 . C25 . 111.12(19) yes Al8 2_665 N9 . C25 . 123.46(19) yes N9 . C25 . C26 . 110.5(3) yes N9 . C25 . C27 . 112.0(3) yes C26 . C25 . C27 . 111.2(3) yes N9 . C25 . H251 . 107.652 no C26 . C25 . H251 . 107.652 no C27 . C25 . H251 . 107.652 no C25 . C26 . H261 . 109.459 no C25 . C26 . H262 . 109.468 no H261 . C26 . H262 . 109.480 no C25 . C26 . H263 . 109.463 no H261 . C26 . H263 . 109.473 no H262 . C26 . H263 . 109.484 no C25 . C27 . H271 . 109.464 no C25 . C27 . H272 . 109.465 no H271 . C27 . H272 . 109.482 no C25 . C27 . H273 . 109.461 no H271 . C27 . H273 . 109.477 no H272 . C27 . H273 . 109.478 no N11 2_555 Al10 . N10 . 91.49(11) yes N11 2_555 Al10 . N12 . 90.76(12) yes N10 . Al10 . N12 . 115.12(12) yes N11 2_555 Al10 . H10 . 119.3(16) no N10 . Al10 . H10 . 117.6(16) no N12 . Al10 . H10 . 116.9(16) no N12 2_555 Al11 . N10 . 91.73(11) yes N12 2_555 Al11 . N11 . 90.38(12) yes N10 . Al11 . N11 . 116.32(12) yes N12 2_555 Al11 . H11 . 121.8(13) no N10 . Al11 . H11 . 114.4(13) no N11 . Al11 . H11 . 117.7(13) no N10 2_555 Al12 . N11 . 91.33(11) yes N10 2_555 Al12 . N12 . 92.28(11) yes N11 . Al12 . N12 . 117.30(12) yes N10 2_555 Al12 . H12 . 121.7(12) no N11 . Al12 . H12 . 116.2(13) no N12 . Al12 . H12 . 114.2(13) no Al10 . N10 . Al11 . 124.36(14) yes Al10 . N10 . Al12 2_555 88.42(11) yes Al11 . N10 . Al12 2_555 87.92(11) yes Al10 . N10 . C28 . 116.64(19) yes Al11 . N10 . C28 . 110.44(19) yes Al12 2_555 N10 . C28 . 125.0(2) yes N10 . C28 . C29 . 110.0(3) yes N10 . C28 . C30 . 112.4(3) yes C29 . C28 . C30 . 111.4(3) yes N10 . C28 . H281 . 107.622 no C29 . C28 . H281 . 107.626 no C30 . C28 . H281 . 107.626 no C28 . C29 . H291 . 109.465 no C28 . C29 . H292 . 109.465 no H291 . C29 . H292 . 109.481 no C28 . C29 . H293 . 109.464 no H291 . C29 . H293 . 109.474 no H292 . C29 . H293 . 109.479 no C28 . C30 . H301 . 109.465 no C28 . C30 . H302 . 109.463 no H301 . C30 . H302 . 109.471 no C28 . C30 . H303 . 109.467 no H301 . C30 . H303 . 109.482 no H302 . C30 . H303 . 109.477 no Al11 . N11 . Al12 . 122.31(14) yes Al11 . N11 . Al10 2_555 89.57(12) yes Al12 . N11 . Al10 2_555 88.56(11) yes Al11 . N11 . C31 . 118.4(2) yes Al12 . N11 . C31 . 110.0(2) yes Al10 2_555 N11 . C31 . 123.5(2) yes N11 . C31 . C32 . 110.4(3) yes N11 . C31 . C33 . 112.0(3) yes C32 . C31 . C33 . 111.4(3) yes N11 . C31 . H311 . 107.609 no C32 . C31 . H311 . 107.605 no C33 . C31 . H311 . 107.617 no C31 . C32 . H321 . 109.465 no C31 . C32 . H322 . 109.465 no H321 . C32 . H322 . 109.476 no C31 . C32 . H323 . 109.469 no H321 . C32 . H323 . 109.476 no H322 . C32 . H323 . 109.476 no C31 . C33 . H331 . 109.475 no C31 . C33 . H332 . 109.468 no H331 . C33 . H332 . 109.470 no C31 . C33 . H333 . 109.473 no H331 . C33 . H333 . 109.474 no H332 . C33 . H333 . 109.468 no Al10 . N12 . Al12 . 123.55(14) yes Al10 . N12 . Al11 2_555 89.06(11) yes Al12 . N12 . Al11 2_555 87.85(11) yes Al10 . N12 . C34 . 116.7(2) yes Al12 . N12 . C34 . 110.6(2) yes Al11 2_555 N12 . C34 . 125.0(2) yes N12 . C34 . C35 . 110.1(3) yes N12 . C34 . C36 . 112.5(3) yes C35 . C34 . C36 . 111.0(3) yes N12 . C34 . H341 . 107.683 no C35 . C34 . H341 . 107.677 no C36 . C34 . H341 . 107.677 no C34 . C35 . H351 . 109.470 no C34 . C35 . H352 . 109.468 no H351 . C35 . H352 . 109.475 no C34 . C35 . H353 . 109.466 no H351 . C35 . H353 . 109.475 no H352 . C35 . H353 . 109.475 no C34 . C36 . H361 . 109.469 no C34 . C36 . H362 . 109.459 no H361 . C36 . H362 . 109.478 no C34 . C36 . H363 . 109.465 no H361 . C36 . H363 . 109.482 no H362 . C36 . H363 . 109.474 no loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Al1 . N2 2_656 1.963(3) yes Al1 . N1 . 1.897(3) yes Al1 . N3 . 1.906(3) yes Al1 . H1 . 1.48(4) no Al2 . N3 2_656 1.959(3) yes Al2 . N1 . 1.907(3) yes Al2 . N2 . 1.898(3) yes Al2 . H2 . 1.49(4) no Al3 . N1 2_656 1.951(3) yes Al3 . N2 . 1.904(3) yes Al3 . N3 . 1.892(3) yes Al3 . H3 . 1.47(4) no N1 . C1 . 1.512(4) yes C1 . C2 . 1.527(5) yes C1 . C3 . 1.527(5) yes C1 . H13 . 1.000 no C2 . H21 . 1.000 no C2 . H22 . 1.000 no C2 . H23 . 1.000 no C3 . H31 . 1.000 no C3 . H32 . 1.000 no C3 . H33 . 1.000 no N2 . C4 . 1.507(4) yes C4 . C5 . 1.520(5) yes C4 . C6 . 1.520(5) yes C4 . H41 . 1.000 no C5 . H51 . 1.000 no C5 . H52 . 1.000 no C5 . H53 . 1.000 no C6 . H61 . 1.000 no C6 . H62 . 1.000 no C6 . H63 . 1.000 no N3 . C7 . 1.511(4) yes C7 . C8 . 1.518(5) yes C7 . C9 . 1.523(5) yes C7 . H71 . 1.000 no C8 . H81 . 1.000 no C8 . H82 . 1.000 no C8 . H83 . 1.000 no C9 . H91 . 1.000 no C9 . H92 . 1.000 no C9 . H93 . 1.000 no Al4 . N5 2_566 1.962(3) yes Al4 . N4 . 1.909(3) yes Al4 . N6 . 1.894(3) yes Al4 . H4 . 1.48(4) no Al5 . N6 2_566 1.954(3) yes Al5 . N4 . 1.889(3) yes Al5 . N5 . 1.904(3) yes Al5 . H5 . 1.48(4) no Al6 . N4 2_566 1.953(3) yes Al6 . N5 . 1.894(3) yes Al6 . N6 . 1.903(3) yes Al6 . H6 . 1.55(3) no N4 . C10 . 1.518(4) yes C10 . C11 . 1.520(5) yes C10 . C12 . 1.534(5) yes C10 . H101 . 1.000 no C11 . H111 . 1.000 no C11 . H112 . 1.000 no C11 . H113 . 1.000 no C12 . H121 . 1.000 no C12 . H122 . 1.000 no C12 . H123 . 1.000 no N5 . C13 . 1.511(4) yes C13 . C14 . 1.526(5) yes C13 . C15 . 1.515(5) yes C13 . H131 . 1.000 no C14 . H141 . 1.000 no C14 . H142 . 1.000 no C14 . H143 . 1.000 no C15 . H151 . 1.000 no C15 . H152 . 1.000 no C15 . H153 . 1.000 no N6 . C16 . 1.514(4) yes C16 . C17 . 1.524(5) yes C16 . C18 . 1.524(5) yes C16 . H161 . 1.000 no C17 . H171 . 1.000 no C17 . H172 . 1.000 no C17 . H173 . 1.000 no C18 . H181 . 1.000 no C18 . H182 . 1.000 no C18 . H183 . 1.000 no Al7 . N8 2_665 1.951(3) yes Al7 . N7 . 1.899(3) yes Al7 . N9 . 1.912(3) yes Al7 . H7 . 1.51(4) no Al8 . N9 2_665 1.957(3) yes Al8 . N7 . 1.900(3) yes Al8 . N8 . 1.893(3) yes Al8 . H8 . 1.48(3) no Al9 . N7 2_665 1.957(3) yes Al9 . N8 . 1.910(3) yes Al9 . N9 . 1.890(3) yes Al9 . H9 . 1.48(4) no N7 . C19 . 1.516(4) yes C19 . C20 . 1.523(5) yes C19 . C21 . 1.515(5) yes C19 . H191 . 1.000 no C20 . H201 . 1.000 no C20 . H202 . 1.000 no C20 . H203 . 1.000 no C21 . H211 . 1.000 no C21 . H212 . 1.000 no C21 . H213 . 1.000 no N8 . C22 . 1.510(4) yes C22 . C23 . 1.519(5) yes C22 . C24 . 1.531(5) yes C22 . H221 . 1.000 no C23 . H231 . 1.000 no C23 . H232 . 1.000 no C23 . H233 . 1.000 no C24 . H241 . 1.000 no C24 . H242 . 1.000 no C24 . H243 . 1.000 no N9 . C25 . 1.516(4) yes C25 . C26 . 1.518(5) yes C25 . C27 . 1.521(5) yes C25 . H251 . 1.000 no C26 . H261 . 1.000 no C26 . H262 . 1.000 no C26 . H263 . 1.000 no C27 . H271 . 1.000 no C27 . H272 . 1.000 no C27 . H273 . 1.000 no Al10 . N11 2_555 1.948(3) yes Al10 . N10 . 1.903(3) yes Al10 . N12 . 1.897(3) yes Al10 . H10 . 1.51(4) no Al11 . N12 2_555 1.963(3) yes Al11 . N10 . 1.905(3) yes Al11 . N11 . 1.895(3) yes Al11 . H11 . 1.51(3) no Al12 . N10 2_555 1.953(3) yes Al12 . N11 . 1.903(3) yes Al12 . N12 . 1.898(3) yes Al12 . H12 . 1.54(3) no N10 . C28 . 1.512(4) yes C28 . C29 . 1.519(5) yes C28 . C30 . 1.526(5) yes C28 . H281 . 1.000 no C29 . H291 . 1.000 no C29 . H292 . 1.000 no C29 . H293 . 1.000 no C30 . H301 . 1.000 no C30 . H302 . 1.000 no C30 . H303 . 1.000 no N11 . C31 . 1.512(4) yes C31 . C32 . 1.521(5) yes C31 . C33 . 1.527(5) yes C31 . H311 . 1.000 no C32 . H321 . 1.000 no C32 . H322 . 1.000 no C32 . H323 . 1.000 no C33 . H331 . 1.000 no C33 . H332 . 1.000 no C33 . H333 . 1.000 no N12 . C34 . 1.508(4) yes C34 . C35 . 1.520(6) yes C34 . C36 . 1.517(6) yes C34 . H341 . 1.000 no C35 . H351 . 1.000 no C35 . H352 . 1.000 no C35 . H353 . 1.000 no C36 . H361 . 1.000 no C36 . H362 . 1.000 no C36 . H363 . 1.000 no