Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Dr Kai Carsten Hultzsch' _publ_contact_author_address ; Institut f\"ur Organische Chemie Universit\"at Erlangen-N\"urnberg Henkestrasse 42 Erlangen D-91054 GERMANY ; _publ_contact_author_email HULTZSCH@CHEMIE.UNI-ERLANGEN.DE _publ_section_title ; Rare earth metal catalysts for the epoxide/CO2-copolymerisation based on novel linked bis(-diketiminato) ligands ; loop_ _publ_author_name 'Kai Hultzsch' 'Frank Hampel' 'Daniela V. Vitanova' data_dv05 _database_code_depnum_ccdc_archive 'CCDC 262110' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H77 La N5 Si2' _chemical_formula_weight 883.21 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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.816(2) _cell_length_b 19.038(4) _cell_length_c 22.377(5) _cell_angle_alpha 92.67(3) _cell_angle_beta 102.60(3) _cell_angle_gamma 99.47(3) _cell_volume 4827.7(17) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 21027 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.215 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1868 _exptl_absorpt_coefficient_mu 0.968 _exptl_absorpt_correction_type 'empirical (Scalepack)' _exptl_absorpt_correction_T_min 0.7600 _exptl_absorpt_correction_T_max 0.7600 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 41058 _diffrn_reflns_av_R_equivalents 0.0335 _diffrn_reflns_av_sigmaI/netI 0.0578 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.09 _diffrn_reflns_theta_max 27.52 _reflns_number_total 22127 _reflns_number_gt 16104 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect' _computing_cell_refinement DENZO-SMN _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL NT' _computing_publication_material 'SHELXTL NT' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 22127 _refine_ls_number_parameters 955 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0643 _refine_ls_R_factor_gt 0.0383 _refine_ls_wR_factor_ref 0.1174 _refine_ls_wR_factor_gt 0.1002 _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_restrained_S_all 0.998 _refine_ls_shift/su_max 0.374 _refine_ls_shift/su_mean 0.008 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group La1 La 0.864776(14) 0.128277(9) 0.173551(8) 0.02428(6) Uani 1 1 d . . . N10 N 0.8923(2) 0.19129(15) 0.08461(13) 0.0383(7) Uani 1 1 d . . . Si1 Si 0.85952(10) 0.15236(6) 0.01077(5) 0.0476(3) Uani 1 1 d . . . C1 C 0.9603(7) 0.1907(4) -0.0386(3) 0.133(3) Uani 1 1 d . . . H1A H 1.0422 0.1897 -0.0181 0.200 Uiso 1 1 calc R . . H1B H 0.9511 0.2402 -0.0452 0.200 Uiso 1 1 calc R . . H1C H 0.9402 0.1623 -0.0784 0.200 Uiso 1 1 calc R . . Si2 Si 0.94788(13) 0.28058(6) 0.09735(6) 0.0628(4) Uani 1 1 d . . . C2 C 0.7037(5) 0.1554(3) -0.0302(3) 0.095(2) Uani 1 1 d . . . H2A H 0.6495 0.1352 -0.0053 0.143 Uiso 1 1 calc R . . H2B H 0.6849 0.1275 -0.0701 0.143 Uiso 1 1 calc R . . H2C H 0.6954 0.2051 -0.0364 0.143 Uiso 1 1 calc R . . C3 C 0.8730(4) 0.0567(2) 0.00786(19) 0.0524(10) Uani 1 1 d . . . H3A H 0.9533 0.0520 0.0285 0.079 Uiso 1 1 calc R . . H3B H 0.8564 0.0372 -0.0351 0.079 Uiso 1 1 calc R . . H3C H 0.8166 0.0302 0.0286 0.079 Uiso 1 1 calc R . . C4 C 0.8637(7) 0.3361(3) 0.0431(3) 0.115(3) Uani 1 1 d . . . H4A H 0.9189 0.3746 0.0317 0.172 Uiso 1 1 calc R . . H4B H 0.8094 0.3568 0.0632 0.172 Uiso 1 1 calc R . . H4C H 0.8188 0.3060 0.0061 0.172 Uiso 1 1 calc R . . C5 C 0.9412(6) 0.3133(3) 0.1778(2) 0.0870(18) Uani 1 1 d . . . H5A H 0.9622 0.3655 0.1832 0.131 Uiso 1 1 calc R . . H5B H 0.9969 0.2927 0.2082 0.131 Uiso 1 1 calc R . . H5C H 0.8612 0.2984 0.1837 0.131 Uiso 1 1 calc R . . C6 C 1.1053(5) 0.3065(3) 0.0932(2) 0.103(2) Uani 1 1 d . . . H6A H 1.1143 0.3494 0.0709 0.154 Uiso 1 1 calc R . . H6B H 1.1289 0.2674 0.0716 0.154 Uiso 1 1 calc R . . H6C H 1.1552 0.3164 0.1349 0.154 Uiso 1 1 calc R . . N4 N 0.9937(2) 0.16465(14) 0.28177(12) 0.0285(6) Uani 1 1 d . . . C18 C 1.0961(3) 0.19806(18) 0.27369(16) 0.0329(8) Uani 1 1 d . . . C18A C 1.1772(3) 0.2520(2) 0.32354(19) 0.0509(11) Uani 1 1 d . . . H18D H 1.1399 0.2565 0.3582 0.076 Uiso 1 1 calc R . . H18E H 1.1916 0.2985 0.3069 0.076 Uiso 1 1 calc R . . H18F H 1.2522 0.2356 0.3375 0.076 Uiso 1 1 calc R . . C17 C 1.1384(3) 0.1857(2) 0.22053(16) 0.0367(8) Uani 1 1 d . . . H17B H 1.1831 0.2258 0.2074 0.044 Uiso 1 1 calc R . . C16 C 1.1212(3) 0.1204(2) 0.18493(16) 0.0355(8) Uani 1 1 d . . . C16A C 1.2110(3) 0.1090(3) 0.14787(19) 0.0549(12) Uani 1 1 d . . . H16D H 1.2884 0.1116 0.1757 0.082 Uiso 1 1 calc R . . H16E H 1.2158 0.1462 0.1192 0.082 Uiso 1 1 calc R . . H16F H 1.1869 0.0620 0.1247 0.082 Uiso 1 1 calc R . . N3 N 1.0313(2) 0.06934(15) 0.18494(13) 0.0309(6) Uani 1 1 d . . . C15 C 1.0243(3) -0.00448(19) 0.16048(17) 0.0389(8) Uani 1 1 d . . . H15C H 1.0922 -0.0247 0.1824 0.047 Uiso 1 1 calc R . . H15D H 1.0236 -0.0066 0.1161 0.047 Uiso 1 1 calc R . . C14 C 0.9092(3) -0.04534(18) 0.17106(17) 0.0364(8) Uani 1 1 d . . . H14C H 0.8912 -0.0936 0.1490 0.044 Uiso 1 1 calc R . . H14D H 0.9168 -0.0509 0.2155 0.044 Uiso 1 1 calc R . . N2 N 0.8133(2) -0.00610(14) 0.14854(12) 0.0292(6) Uani 1 1 d . . . C13 C 0.7233(3) -0.03750(17) 0.10348(15) 0.0302(7) Uani 1 1 d . . . C13A C 0.7272(3) -0.10755(19) 0.06815(18) 0.0438(9) Uani 1 1 d . . . H13D H 0.8035 -0.1220 0.0834 0.066 Uiso 1 1 calc R . . H13E H 0.7167 -0.1007 0.0243 0.066 Uiso 1 1 calc R . . H13F H 0.6638 -0.1449 0.0741 0.066 Uiso 1 1 calc R . . C12 C 0.6181(3) -0.01130(18) 0.08593(16) 0.0340(8) Uani 1 1 d . . . H12B H 0.5682 -0.0324 0.0480 0.041 Uiso 1 1 calc R . . C11 C 0.5749(3) 0.04169(18) 0.11605(16) 0.0329(8) Uani 1 1 d . . . C11A C 0.4411(3) 0.0342(2) 0.10000(19) 0.0473(10) Uani 1 1 d . . . H11D H 0.4180 0.0727 0.1226 0.071 Uiso 1 1 calc R . . H11E H 0.4058 -0.0121 0.1113 0.071 Uiso 1 1 calc R . . H11F H 0.4135 0.0371 0.0557 0.071 Uiso 1 1 calc R . . N1 N 0.6415(2) 0.09179(14) 0.15801(13) 0.0309(6) Uani 1 1 d . . . C41 C 0.9756(3) 0.16165(18) 0.34299(15) 0.0302(7) Uani 1 1 d . . . C42 C 1.0094(3) 0.1049(2) 0.37656(17) 0.0391(8) Uani 1 1 d . . . C47 C 1.0688(4) 0.0489(2) 0.35020(19) 0.0495(10) Uani 1 1 d . . . H47A H 1.0600 0.0546 0.3053 0.059 Uiso 1 1 calc R . . C47B C 1.0117(4) -0.0264(2) 0.3568(2) 0.0692(13) Uani 1 1 d . . . H47B H 0.9274 -0.0335 0.3374 0.104 Uiso 1 1 calc R . . H47C H 1.0221 -0.0342 0.4005 0.104 Uiso 1 1 calc R . . H47D H 1.0486 -0.0604 0.3367 0.104 Uiso 1 1 calc R . . C47A C 1.2001(4) 0.0614(3) 0.3800(3) 0.0921(19) Uani 1 1 d . . . H47E H 1.2366 0.0252 0.3625 0.138 Uiso 1 1 calc R . . H47F H 1.2113 0.0580 0.4244 0.138 Uiso 1 1 calc R . . H47G H 1.2370 0.1091 0.3723 0.138 Uiso 1 1 calc R . . C43 C 0.9884(3) 0.0999(2) 0.43520(18) 0.0514(10) Uani 1 1 d . . . H43B H 1.0115 0.0619 0.4581 0.062 Uiso 1 1 calc R . . C44 C 0.9350(4) 0.1488(3) 0.46077(19) 0.0563(11) Uani 1 1 d . . . H44B H 0.9212 0.1444 0.5008 0.068 Uiso 1 1 calc R . . C45 C 0.9019(3) 0.2041(2) 0.42756(19) 0.0504(11) Uani 1 1 d . . . H45B H 0.8646 0.2376 0.4452 0.060 Uiso 1 1 calc R . . C46 C 0.9215(3) 0.2123(2) 0.36904(16) 0.0390(9) Uani 1 1 d . . . C48 C 0.8838(3) 0.2754(2) 0.33490(19) 0.0522(11) Uani 1 1 d . . . H48H H 0.9028 0.2720 0.2936 0.063 Uiso 1 1 calc R . . C48B C 0.7523(4) 0.2722(3) 0.3255(3) 0.0853(19) Uani 1 1 d . . . H48I H 0.7107 0.2260 0.3043 0.128 Uiso 1 1 calc R . . H48J H 0.7288 0.3107 0.3007 0.128 Uiso 1 1 calc R . . H48K H 0.7324 0.2780 0.3655 0.128 Uiso 1 1 calc R . . C48A C 0.9466(4) 0.3479(3) 0.3681(3) 0.0862(18) Uani 1 1 d . . . H48L H 0.9193 0.3862 0.3440 0.129 Uiso 1 1 calc R . . H48M H 1.0319 0.3518 0.3727 0.129 Uiso 1 1 calc R . . H48N H 0.9290 0.3524 0.4087 0.129 Uiso 1 1 calc R . . C31 C 0.5805(3) 0.12997(19) 0.19455(17) 0.0357(8) Uani 1 1 d . . . C32 C 0.5572(3) 0.1984(2) 0.17991(18) 0.0435(10) Uani 1 1 d . . . C37 C 0.5943(4) 0.2350(2) 0.1277(2) 0.0572(12) Uani 1 1 d . . . H37O H 0.6685 0.2190 0.1227 0.069 Uiso 1 1 calc R . . C37B C 0.6209(5) 0.3152(3) 0.1389(3) 0.100(2) Uani 1 1 d . . . H37P H 0.6791 0.3292 0.1779 0.150 Uiso 1 1 calc R . . H37Q H 0.5484 0.3329 0.1409 0.150 Uiso 1 1 calc R . . H37R H 0.6526 0.3358 0.1053 0.150 Uiso 1 1 calc R . . C37A C 0.5042(5) 0.2146(3) 0.0674(3) 0.105(2) Uani 1 1 d . . . H37S H 0.4858 0.1624 0.0596 0.158 Uiso 1 1 calc R . . H37T H 0.5362 0.2353 0.0340 0.158 Uiso 1 1 calc R . . H37U H 0.4322 0.2328 0.0696 0.158 Uiso 1 1 calc R . . C33 C 0.4935(3) 0.2313(2) 0.2159(2) 0.0563(12) Uani 1 1 d . . . H33B H 0.4749 0.2768 0.2066 0.068 Uiso 1 1 calc R . . C34 C 0.4579(3) 0.2002(3) 0.2635(2) 0.0586(13) Uani 1 1 d . . . H34B H 0.4147 0.2240 0.2866 0.070 Uiso 1 1 calc R . . C35 C 0.4836(3) 0.1346(3) 0.27861(19) 0.0552(12) Uani 1 1 d . . . H35B H 0.4596 0.1140 0.3127 0.066 Uiso 1 1 calc R . . C36 C 0.5454(3) 0.0976(2) 0.24406(18) 0.0428(9) Uani 1 1 d . . . C38 C 0.5739(3) 0.0259(2) 0.2631(2) 0.0500(10) Uani 1 1 d . . . H38H H 0.6081 0.0054 0.2305 0.060 Uiso 1 1 calc R . . C38B C 0.6670(4) 0.0334(3) 0.3236(3) 0.0776(16) Uani 1 1 d . . . H38I H 0.7368 0.0675 0.3204 0.116 Uiso 1 1 calc R . . H38J H 0.6891 -0.0132 0.3320 0.116 Uiso 1 1 calc R . . H38K H 0.6347 0.0508 0.3571 0.116 Uiso 1 1 calc R . . C38A C 0.4641(4) -0.0279(3) 0.2670(2) 0.0719(14) Uani 1 1 d . . . H38L H 0.4055 -0.0326 0.2279 0.108 Uiso 1 1 calc R . . H38M H 0.4306 -0.0109 0.3002 0.108 Uiso 1 1 calc R . . H38N H 0.4862 -0.0745 0.2755 0.108 Uiso 1 1 calc R . . Si1' Si -0.43652(8) 0.53203(5) -0.29928(5) 0.0337(2) Uani 1 1 d . . . C1' C -0.5336(3) 0.5926(2) -0.3395(2) 0.0496(10) Uani 1 1 d . . . H1'A H -0.5746 0.5704 -0.3805 0.074 Uiso 1 1 calc R . . H1'B H -0.4851 0.6385 -0.3431 0.074 Uiso 1 1 calc R . . H1'C H -0.5915 0.6004 -0.3157 0.074 Uiso 1 1 calc R . . La1' La -0.421990(15) 0.340207(9) -0.303368(8) 0.02486(6) Uani 1 1 d . . . N1' N -0.2014(2) 0.36348(14) -0.29630(12) 0.0296(6) Uani 1 1 d . . . Si2' Si -0.64544(8) 0.43799(5) -0.28023(5) 0.0394(2) Uani 1 1 d . . . C2' C -0.3651(3) 0.58133(19) -0.22222(18) 0.0446(9) Uani 1 1 d . . . H2'A H -0.3124 0.5530 -0.1981 0.067 Uiso 1 1 calc R . . H2'B H -0.4260 0.5893 -0.2005 0.067 Uiso 1 1 calc R . . H2'C H -0.3195 0.6274 -0.2278 0.067 Uiso 1 1 calc R . . N2' N -0.3269(3) 0.34796(17) -0.19508(13) 0.0384(7) Uani 1 1 d . . . C3' C -0.3160(3) 0.5331(2) -0.34179(19) 0.0433(9) Uani 1 1 d . . . H3'A H -0.2618 0.5023 -0.3230 0.065 Uiso 1 1 calc R . . H3'B H -0.2729 0.5821 -0.3397 0.065 Uiso 1 1 calc R . . H3'C H -0.3504 0.5155 -0.3849 0.065 Uiso 1 1 calc R . . N3' N -0.4970(3) 0.23241(16) -0.24839(13) 0.0395(7) Uani 1 1 d . . . C4' C -0.7659(3) 0.4515(3) -0.3473(2) 0.0621(12) Uani 1 1 d . . . H4'A H -0.7656 0.4197 -0.3830 0.093 Uiso 1 1 calc R . . H4'B H -0.7521 0.5013 -0.3574 0.093 Uiso 1 1 calc R . . H4'C H -0.8424 0.4405 -0.3364 0.093 Uiso 1 1 calc R . . N4' N -0.5553(2) 0.24490(13) -0.38364(12) 0.0277(6) Uani 1 1 d . . . C5' C -0.6926(4) 0.3465(2) -0.2583(3) 0.0680(14) Uani 1 1 d . . . H5'A H -0.6334 0.3360 -0.2235 0.102 Uiso 1 1 calc R . . H5'B H -0.7009 0.3115 -0.2933 0.102 Uiso 1 1 calc R . . H5'C H -0.7685 0.3437 -0.2467 0.102 Uiso 1 1 calc R . . C6' C -0.6537(4) 0.5004(2) -0.2153(2) 0.0615(12) Uani 1 1 d . . . H6'D H -0.5925 0.4957 -0.1790 0.092 Uiso 1 1 calc R . . H6'E H -0.7314 0.4887 -0.2058 0.092 Uiso 1 1 calc R . . H6'F H -0.6414 0.5496 -0.2268 0.092 Uiso 1 1 calc R . . N10' N -0.5081(2) 0.44662(14) -0.29614(13) 0.0320(6) Uani 1 1 d . . . C11' C -0.1417(3) 0.41918(18) -0.25677(16) 0.0348(8) Uani 1 1 d . . . C11B C -0.0209(3) 0.4561(2) -0.2617(2) 0.0497(10) Uani 1 1 d . . . H11A H 0.0007 0.4336 -0.2968 0.075 Uiso 1 1 calc R . . H11B H 0.0371 0.4520 -0.2239 0.075 Uiso 1 1 calc R . . H11C H -0.0222 0.5067 -0.2674 0.075 Uiso 1 1 calc R . . C12' C -0.1826(3) 0.4465(2) -0.20759(17) 0.0393(8) Uani 1 1 d . . . H12A H -0.1561 0.4960 -0.1954 0.047 Uiso 1 1 calc R . . C13' C -0.2581(3) 0.4096(2) -0.17413(16) 0.0390(8) Uani 1 1 d . . . C13B C -0.2526(4) 0.4428(2) -0.11010(19) 0.0582(11) Uani 1 1 d . . . H13A H -0.3084 0.4126 -0.0913 0.087 Uiso 1 1 calc R . . H13B H -0.2733 0.4905 -0.1131 0.087 Uiso 1 1 calc R . . H13C H -0.1726 0.4466 -0.0847 0.087 Uiso 1 1 calc R . . C14' C -0.3825(4) 0.3030(2) -0.15411(18) 0.0570(11) Uani 1 1 d . . . H14A H -0.4502 0.3225 -0.1450 0.068 Uiso 1 1 calc R . . H14B H -0.3252 0.3013 -0.1149 0.068 Uiso 1 1 calc R . . C15' C -0.4233(4) 0.2300(2) -0.18684(19) 0.0582(12) Uani 1 1 d . . . H15A H -0.3539 0.2086 -0.1904 0.070 Uiso 1 1 calc R . . H15B H -0.4689 0.1993 -0.1626 0.070 Uiso 1 1 calc R . . C16' C -0.6027(3) 0.19113(19) -0.26301(18) 0.0410(9) Uani 1 1 d . . . C16B C -0.6563(4) 0.1522(2) -0.2156(2) 0.0620(12) Uani 1 1 d . . . H16A H -0.6011 0.1623 -0.1753 0.093 Uiso 1 1 calc R . . H16B H -0.6726 0.1007 -0.2273 0.093 Uiso 1 1 calc R . . H16C H -0.7300 0.1684 -0.2135 0.093 Uiso 1 1 calc R . . C17' C -0.6752(3) 0.17973(19) -0.32278(17) 0.0401(8) Uani 1 1 d . . . H17A H -0.7532 0.1552 -0.3255 0.048 Uiso 1 1 calc R . . C18' C -0.6505(3) 0.19869(17) -0.37854(17) 0.0337(8) Uani 1 1 d . . . C18B C -0.7400(3) 0.16235(19) -0.43556(17) 0.0414(9) Uani 1 1 d . . . H18A H -0.7151 0.1786 -0.4724 0.062 Uiso 1 1 calc R . . H18B H -0.8173 0.1746 -0.4354 0.062 Uiso 1 1 calc R . . H18C H -0.7452 0.1104 -0.4357 0.062 Uiso 1 1 calc R . . C31' C -0.1319(3) 0.32812(17) -0.33002(15) 0.0299(7) Uani 1 1 d . . . C32' C -0.1165(3) 0.34771(18) -0.38766(16) 0.0336(8) Uani 1 1 d . . . C33' C -0.0464(3) 0.3121(2) -0.41704(17) 0.0398(8) Uani 1 1 d . . . H33A H -0.0365 0.3242 -0.4565 0.048 Uiso 1 1 calc R . . C34' C 0.0085(3) 0.2596(2) -0.38899(18) 0.0438(9) Uani 1 1 d . . . H34A H 0.0577 0.2368 -0.4089 0.053 Uiso 1 1 calc R . . C35' C -0.0072(3) 0.2402(2) -0.33314(19) 0.0426(9) Uani 1 1 d . . . H35A H 0.0307 0.2036 -0.3148 0.051 Uiso 1 1 calc R . . C36' C -0.0782(3) 0.27310(18) -0.30210(17) 0.0360(8) Uani 1 1 d . . . C37' C -0.1721(3) 0.4072(2) -0.41931(17) 0.0412(9) Uani 1 1 d . . . H37A H -0.2058 0.4325 -0.3890 0.049 Uiso 1 1 calc R . . C37D C -0.2722(4) 0.3771(2) -0.4741(2) 0.0678(14) Uani 1 1 d . . . H37B H -0.3296 0.3416 -0.4608 0.102 Uiso 1 1 calc R . . H37C H -0.2407 0.3545 -0.5056 0.102 Uiso 1 1 calc R . . H37D H -0.3109 0.4159 -0.4911 0.102 Uiso 1 1 calc R . . C37C C -0.0850(4) 0.4625(2) -0.4414(3) 0.0770(17) Uani 1 1 d . . . H37E H -0.1263 0.4990 -0.4611 0.116 Uiso 1 1 calc R . . H37F H -0.0502 0.4390 -0.4710 0.116 Uiso 1 1 calc R . . H37G H -0.0225 0.4852 -0.4062 0.116 Uiso 1 1 calc R . . C47' C -0.6532(3) 0.34818(18) -0.46648(16) 0.0343(8) Uani 1 1 d . . . H37H H -0.6620 0.3405 -0.4237 0.041 Uiso 1 1 calc R . . C47D C -0.5882(4) 0.4249(2) -0.4666(2) 0.0531(10) Uani 1 1 d . . . H47H H -0.5093 0.4310 -0.4396 0.080 Uiso 1 1 calc R . . H47I H -0.6324 0.4587 -0.4519 0.080 Uiso 1 1 calc R . . H47J H -0.5814 0.4342 -0.5086 0.080 Uiso 1 1 calc R . . C47C C -0.7767(3) 0.3392(2) -0.5087(2) 0.0502(10) Uani 1 1 d . . . H47K H -0.8185 0.2902 -0.5087 0.075 Uiso 1 1 calc R . . H47L H -0.7699 0.3485 -0.5506 0.075 Uiso 1 1 calc R . . H47M H -0.8205 0.3730 -0.4937 0.075 Uiso 1 1 calc R . . C38' C -0.0934(3) 0.2499(2) -0.23986(18) 0.0461(9) Uani 1 1 d . . . H38A H -0.1440 0.2803 -0.2243 0.055 Uiso 1 1 calc R . . C38D C -0.1535(5) 0.1723(2) -0.2439(3) 0.0755(15) Uani 1 1 d . . . H38B H -0.2296 0.1652 -0.2736 0.113 Uiso 1 1 calc R . . H38C H -0.1660 0.1603 -0.2034 0.113 Uiso 1 1 calc R . . H38D H -0.1035 0.1413 -0.2572 0.113 Uiso 1 1 calc R . . C38C C 0.0251(5) 0.2604(4) -0.1934(2) 0.104(2) Uani 1 1 d . . . H38E H 0.0128 0.2450 -0.1538 0.156 Uiso 1 1 calc R . . H38F H 0.0617 0.3111 -0.1884 0.156 Uiso 1 1 calc R . . H38G H 0.0769 0.2320 -0.2083 0.156 Uiso 1 1 calc R . . C41' C -0.5339(3) 0.24735(17) -0.44461(15) 0.0293(7) Uani 1 1 d . . . C42' C -0.5815(3) 0.29527(18) -0.48472(15) 0.0303(7) Uani 1 1 d . . . C43' C -0.5613(3) 0.2937(2) -0.54401(16) 0.0388(8) Uani 1 1 d . . . H43A H -0.5927 0.3258 -0.5716 0.047 Uiso 1 1 calc R . . C44' C -0.4969(3) 0.2467(2) -0.56341(17) 0.0438(9) Uani 1 1 d . . . H44A H -0.4856 0.2458 -0.6042 0.053 Uiso 1 1 calc R . . C45' C -0.4487(3) 0.2009(2) -0.52295(17) 0.0442(9) Uani 1 1 d . . . H45A H -0.4030 0.1693 -0.5362 0.053 Uiso 1 1 calc R . . C46' C -0.4657(3) 0.19993(19) -0.46367(16) 0.0357(8) Uani 1 1 d . . . C48' C -0.4125(4) 0.1476(2) -0.42128(19) 0.0509(10) Uani 1 1 d . . . H48A H -0.4108 0.1649 -0.3782 0.061 Uiso 1 1 calc R . . C48D C -0.2856(4) 0.1436(3) -0.4250(3) 0.0755(15) Uani 1 1 d . . . H48B H -0.2554 0.1094 -0.3970 0.113 Uiso 1 1 calc R . . H48C H -0.2360 0.1909 -0.4130 0.113 Uiso 1 1 calc R . . H48D H -0.2843 0.1281 -0.4671 0.113 Uiso 1 1 calc R . . C48C C -0.4868(5) 0.0739(3) -0.4345(3) 0.098(2) Uani 1 1 d . . . H48E H -0.5678 0.0766 -0.4321 0.148 Uiso 1 1 calc R . . H48F H -0.4544 0.0427 -0.4041 0.148 Uiso 1 1 calc R . . H48G H -0.4865 0.0545 -0.4757 0.148 Uiso 1 1 calc R . . C105 C 0.6572(13) -0.3123(7) 0.0673(5) 0.223(6) Uani 1 1 d D . . C101 C 0.9219(12) -0.4429(8) 0.0678(7) 0.218(6) Uani 1 1 d D . . C104 C 0.655(2) -0.3860(8) 0.0475(6) 0.291(11) Uani 1 1 d D . . C103 C 0.730(2) -0.4222(15) 0.0558(12) 0.394(17) Uani 1 1 d D . . C102 C 0.8114(12) -0.4468(13) 0.0588(9) 0.339(13) Uani 1 1 d D . . C106 C 0.595(2) -0.4082(10) -0.0176(9) 0.414(16) Uani 1 1 d D . . 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 La1 0.02184(9) 0.02482(10) 0.02435(11) -0.00211(7) 0.00381(7) 0.00214(7) N10 0.0436(16) 0.0359(17) 0.0307(17) 0.0070(13) 0.0033(13) -0.0011(13) Si1 0.0633(7) 0.0453(6) 0.0272(6) 0.0062(5) 0.0065(5) -0.0064(5) C1 0.215(8) 0.107(5) 0.066(4) -0.012(3) 0.084(5) -0.069(5) Si2 0.0979(10) 0.0377(7) 0.0410(7) 0.0065(5) 0.0040(7) -0.0064(6) C2 0.119(4) 0.059(3) 0.079(4) -0.009(3) -0.049(3) 0.030(3) C3 0.061(2) 0.058(3) 0.039(2) -0.004(2) 0.0167(19) 0.009(2) C4 0.212(8) 0.059(4) 0.067(4) 0.023(3) 0.008(4) 0.033(4) C5 0.151(5) 0.043(3) 0.053(3) -0.007(2) -0.002(3) 0.016(3) C6 0.114(4) 0.096(4) 0.059(3) 0.013(3) 0.004(3) -0.072(4) N4 0.0216(12) 0.0319(15) 0.0309(15) -0.0063(12) 0.0049(11) 0.0056(11) C18 0.0245(16) 0.040(2) 0.0321(19) -0.0043(15) 0.0048(14) 0.0035(14) C18A 0.0341(19) 0.060(3) 0.050(3) -0.019(2) 0.0122(17) -0.0138(17) C17 0.0288(17) 0.045(2) 0.032(2) -0.0048(16) 0.0086(14) -0.0052(15) C16 0.0234(16) 0.054(2) 0.0285(19) -0.0040(16) 0.0064(13) 0.0075(15) C16A 0.0332(19) 0.081(3) 0.046(3) -0.021(2) 0.0183(18) -0.0052(19) N3 0.0232(13) 0.0366(16) 0.0316(16) -0.0066(12) 0.0051(11) 0.0061(11) C15 0.0362(18) 0.045(2) 0.041(2) -0.0011(17) 0.0108(16) 0.0198(16) C14 0.0401(19) 0.0292(18) 0.040(2) 0.0013(15) 0.0054(16) 0.0124(15) N2 0.0293(13) 0.0288(15) 0.0305(15) -0.0011(12) 0.0100(11) 0.0046(11) C13 0.0334(17) 0.0269(17) 0.0313(19) -0.0048(14) 0.0148(14) 0.0002(13) C13A 0.051(2) 0.039(2) 0.040(2) -0.0140(17) 0.0127(17) 0.0052(17) C12 0.0305(17) 0.039(2) 0.0289(19) -0.0099(15) 0.0052(14) -0.0002(14) C11 0.0247(15) 0.0358(19) 0.038(2) -0.0023(15) 0.0092(14) 0.0025(13) C11A 0.0289(18) 0.059(3) 0.048(2) -0.019(2) 0.0035(16) 0.0051(17) N1 0.0239(13) 0.0301(15) 0.0374(17) -0.0076(12) 0.0063(12) 0.0048(11) C41 0.0225(15) 0.0375(19) 0.0289(18) -0.0067(15) 0.0063(13) 0.0021(13) C42 0.0371(19) 0.043(2) 0.034(2) -0.0056(16) 0.0066(15) 0.0029(16) C47 0.069(3) 0.041(2) 0.044(2) 0.0051(18) 0.017(2) 0.021(2) C47B 0.089(3) 0.046(3) 0.072(3) 0.001(2) 0.017(3) 0.015(2) C47A 0.066(3) 0.069(4) 0.148(6) 0.003(4) 0.032(3) 0.024(3) C43 0.058(2) 0.061(3) 0.033(2) 0.0021(19) 0.0107(18) 0.005(2) C44 0.060(3) 0.078(3) 0.031(2) -0.005(2) 0.0224(19) -0.001(2) C45 0.040(2) 0.070(3) 0.040(2) -0.018(2) 0.0141(17) 0.0070(19) C46 0.0270(17) 0.053(2) 0.033(2) -0.0162(17) 0.0024(14) 0.0056(15) C48 0.051(2) 0.067(3) 0.042(2) -0.012(2) 0.0075(18) 0.032(2) C48B 0.039(2) 0.082(4) 0.117(5) -0.027(3) -0.021(3) 0.021(2) C48A 0.055(3) 0.061(3) 0.125(5) 0.002(3) -0.016(3) 0.012(2) C31 0.0223(15) 0.041(2) 0.040(2) -0.0152(16) 0.0024(14) 0.0048(14) C32 0.0314(18) 0.041(2) 0.051(2) -0.0174(18) -0.0040(16) 0.0114(16) C37 0.063(3) 0.037(2) 0.071(3) -0.002(2) 0.011(2) 0.018(2) C37B 0.118(5) 0.048(3) 0.137(6) 0.006(3) 0.029(4) 0.023(3) C37A 0.107(5) 0.112(5) 0.077(4) 0.025(4) -0.014(4) 0.005(4) C33 0.044(2) 0.057(3) 0.059(3) -0.028(2) -0.010(2) 0.023(2) C34 0.033(2) 0.080(3) 0.056(3) -0.035(3) -0.0054(19) 0.026(2) C35 0.034(2) 0.086(3) 0.044(2) -0.019(2) 0.0093(17) 0.014(2) C36 0.0297(17) 0.054(2) 0.042(2) -0.0143(19) 0.0074(16) 0.0057(16) C38 0.046(2) 0.057(3) 0.051(3) -0.002(2) 0.0209(19) 0.0098(19) C38B 0.054(3) 0.072(3) 0.098(4) 0.018(3) 0.000(3) 0.007(2) C38A 0.062(3) 0.072(3) 0.078(4) 0.002(3) 0.022(3) -0.005(2) Si1' 0.0370(5) 0.0260(5) 0.0396(6) 0.0006(4) 0.0098(4) 0.0090(4) C1' 0.053(2) 0.037(2) 0.064(3) 0.0103(19) 0.018(2) 0.0158(18) La1' 0.02789(10) 0.02418(10) 0.02384(11) 0.00315(7) 0.00794(7) 0.00547(7) N1' 0.0317(14) 0.0324(15) 0.0264(15) 0.0030(12) 0.0081(11) 0.0084(12) Si2' 0.0341(5) 0.0348(5) 0.0513(7) -0.0045(5) 0.0152(5) 0.0067(4) C2' 0.046(2) 0.033(2) 0.053(3) -0.0054(18) 0.0122(18) 0.0041(16) N2' 0.0423(16) 0.0492(19) 0.0253(16) 0.0068(14) 0.0086(13) 0.0104(14) C3' 0.042(2) 0.037(2) 0.053(3) 0.0038(18) 0.0149(18) 0.0067(16) N3' 0.0511(18) 0.0370(17) 0.0313(17) 0.0100(13) 0.0116(14) 0.0048(14) C4' 0.039(2) 0.078(3) 0.072(3) 0.002(3) 0.010(2) 0.023(2) N4' 0.0315(14) 0.0256(14) 0.0277(15) 0.0028(11) 0.0107(11) 0.0041(11) C5' 0.055(3) 0.048(3) 0.106(4) 0.010(3) 0.032(3) 0.005(2) C6' 0.058(3) 0.061(3) 0.069(3) -0.016(2) 0.032(2) 0.003(2) N10' 0.0300(14) 0.0267(15) 0.0389(17) -0.0022(12) 0.0077(12) 0.0055(11) C11' 0.0354(18) 0.0330(19) 0.036(2) 0.0014(15) 0.0068(15) 0.0098(14) C11B 0.040(2) 0.052(2) 0.053(3) -0.012(2) 0.0134(18) -0.0023(17) C12' 0.048(2) 0.035(2) 0.038(2) -0.0022(16) 0.0136(17) 0.0122(16) C13' 0.0412(19) 0.048(2) 0.031(2) 0.0004(17) 0.0070(16) 0.0204(17) C13B 0.076(3) 0.062(3) 0.039(2) -0.005(2) 0.020(2) 0.013(2) C14' 0.064(3) 0.074(3) 0.029(2) 0.013(2) 0.0098(19) 0.000(2) C15' 0.072(3) 0.061(3) 0.040(2) 0.029(2) 0.011(2) 0.004(2) C16' 0.055(2) 0.033(2) 0.042(2) 0.0110(17) 0.0260(18) 0.0065(17) C16B 0.075(3) 0.062(3) 0.050(3) 0.012(2) 0.031(2) -0.008(2) C17' 0.045(2) 0.035(2) 0.042(2) 0.0038(16) 0.0198(17) -0.0017(16) C18' 0.0355(18) 0.0267(18) 0.041(2) 0.0029(15) 0.0128(15) 0.0063(14) C18B 0.0374(19) 0.039(2) 0.043(2) -0.0024(17) 0.0090(16) -0.0028(16) C31' 0.0262(16) 0.0314(18) 0.0317(19) -0.0008(14) 0.0057(13) 0.0066(13) C32' 0.0338(17) 0.0349(19) 0.0318(19) -0.0002(15) 0.0076(14) 0.0064(14) C33' 0.042(2) 0.047(2) 0.034(2) -0.0019(17) 0.0139(16) 0.0095(17) C34' 0.041(2) 0.046(2) 0.048(2) -0.0061(19) 0.0143(17) 0.0152(17) C35' 0.0384(19) 0.037(2) 0.056(3) 0.0032(18) 0.0113(17) 0.0180(16) C36' 0.0398(19) 0.0316(19) 0.038(2) 0.0032(15) 0.0089(16) 0.0111(15) C37' 0.052(2) 0.049(2) 0.030(2) 0.0079(17) 0.0143(16) 0.0196(18) C37D 0.044(2) 0.064(3) 0.086(4) 0.033(3) -0.005(2) 0.002(2) C37C 0.063(3) 0.053(3) 0.095(4) 0.030(3) -0.014(3) -0.012(2) C47' 0.0367(18) 0.038(2) 0.0297(19) 0.0067(15) 0.0085(14) 0.0103(15) C47D 0.071(3) 0.037(2) 0.048(3) 0.0023(19) 0.010(2) 0.008(2) C47C 0.040(2) 0.056(3) 0.053(3) 0.002(2) 0.0019(18) 0.0173(18) C38' 0.054(2) 0.041(2) 0.049(2) 0.0130(18) 0.0166(19) 0.0173(18) C38D 0.101(4) 0.054(3) 0.078(4) 0.019(3) 0.039(3) 0.005(3) C38C 0.092(4) 0.151(6) 0.054(4) 0.040(4) 0.004(3) -0.014(4) C41' 0.0325(16) 0.0299(18) 0.0233(17) -0.0020(14) 0.0064(13) 0.0003(13) C42' 0.0270(16) 0.0334(18) 0.0278(18) 0.0028(14) 0.0034(13) 0.0013(13) C43' 0.0377(18) 0.048(2) 0.031(2) 0.0058(16) 0.0068(15) 0.0081(16) C44' 0.047(2) 0.058(3) 0.027(2) 0.0011(17) 0.0101(16) 0.0080(18) C45' 0.051(2) 0.054(2) 0.030(2) -0.0075(17) 0.0115(17) 0.0172(18) C46' 0.0418(19) 0.037(2) 0.0287(19) 0.0020(15) 0.0077(15) 0.0072(15) C48' 0.069(3) 0.054(3) 0.040(2) 0.0048(19) 0.019(2) 0.033(2) C48D 0.058(3) 0.064(3) 0.098(4) 0.016(3) -0.006(3) 0.021(2) C48C 0.085(4) 0.059(3) 0.164(6) 0.059(4) 0.039(4) 0.024(3) C105 0.335(17) 0.177(11) 0.150(10) -0.014(8) 0.031(10) 0.069(11) C101 0.178(11) 0.252(14) 0.218(14) 0.001(11) 0.040(11) 0.029(11) C104 0.52(3) 0.183(13) 0.143(11) -0.019(10) -0.029(16) 0.147(17) C103 0.40(3) 0.52(4) 0.44(4) 0.15(3) 0.23(3) 0.35(3) C102 0.179(14) 0.54(4) 0.29(2) -0.07(2) -0.007(14) 0.157(19) C106 0.66(4) 0.28(2) 0.23(2) -0.078(17) -0.08(2) 0.18(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag La1 N3 2.394(3) . ? La1 N10 2.425(3) . ? La1 N2 2.536(3) . ? La1 N1 2.557(3) . ? La1 N4 2.559(3) . ? La1 C16 3.014(3) . ? La1 Si2 3.5401(16) . ? La1 Si1 3.6808(13) . ? N10 Si2 1.705(3) . ? N10 Si1 1.715(3) . ? Si1 C3 1.854(4) . ? Si1 C2 1.881(5) . ? Si1 C1 1.881(5) . ? Si2 C6 1.868(6) . ? Si2 C4 1.876(5) . ? Si2 C5 1.900(5) . ? N4 C18 1.325(4) . ? N4 C41 1.434(4) . ? C18 C17 1.411(5) . ? C18 C18A 1.523(5) . ? C17 C16 1.406(5) . ? C16 N3 1.316(4) . ? C16 C16A 1.518(5) . ? N3 C15 1.467(4) . ? C15 C14 1.523(5) . ? C14 N2 1.470(4) . ? N2 C13 1.331(4) . ? C13 C12 1.399(5) . ? C13 C13A 1.531(4) . ? C12 C11 1.410(5) . ? C11 N1 1.326(4) . ? C11 C11A 1.523(4) . ? N1 C31 1.446(4) . ? C41 C42 1.407(5) . ? C41 C46 1.411(5) . ? C42 C43 1.392(5) . ? C42 C47 1.531(5) . ? C47 C47B 1.508(6) . ? C47 C47A 1.524(6) . ? C43 C44 1.375(6) . ? C44 C45 1.377(6) . ? C45 C46 1.390(5) . ? C46 C48 1.530(6) . ? C48 C48B 1.512(6) . ? C48 C48A 1.528(6) . ? C31 C36 1.399(6) . ? C31 C32 1.414(5) . ? C32 C33 1.406(5) . ? C32 C37 1.497(6) . ? C37 C37B 1.506(6) . ? C37 C37A 1.515(7) . ? C33 C34 1.354(7) . ? C34 C35 1.373(6) . ? C35 C36 1.412(5) . ? C36 C38 1.518(6) . ? C38 C38B 1.531(6) . ? C38 C38A 1.536(6) . ? Si1' N10' 1.717(3) . ? Si1' C3' 1.875(4) . ? Si1' C2' 1.876(4) . ? Si1' C1' 1.879(4) . ? Si1' La1' 3.6819(12) . ? La1' N2' 2.425(3) . ? La1' N10' 2.426(3) . ? La1' N1' 2.540(3) . ? La1' N4' 2.554(3) . ? La1' N3' 2.573(3) . ? La1' Si2' 3.5818(13) . ? N1' C11' 1.341(4) . ? N1' C31' 1.450(4) . ? Si2' N10' 1.719(3) . ? Si2' C5' 1.862(5) . ? Si2' C6' 1.864(4) . ? Si2' C4' 1.889(4) . ? N2' C13' 1.314(5) . ? N2' C14' 1.468(5) . ? N3' C16' 1.327(5) . ? N3' C15' 1.467(5) . ? N4' C18' 1.338(4) . ? N4' C41' 1.442(4) . ? C11' C12' 1.407(5) . ? C11' C11B 1.513(5) . ? C12' C13' 1.408(5) . ? C13' C13B 1.522(5) . ? C14' C15' 1.494(6) . ? C16' C17' 1.407(5) . ? C16' C16B 1.513(5) . ? C17' C18' 1.392(5) . ? C18' C18B 1.521(5) . ? C31' C32' 1.400(5) . ? C31' C36' 1.413(5) . ? C32' C33' 1.399(5) . ? C32' C37' 1.528(5) . ? C33' C34' 1.381(5) . ? C34' C35' 1.362(5) . ? C35' C36' 1.402(5) . ? C36' C38' 1.519(5) . ? C37' C37D 1.519(6) . ? C37' C37C 1.525(6) . ? C47' C42' 1.514(5) . ? C47' C47C 1.534(5) . ? C47' C47D 1.536(5) . ? C38' C38D 1.520(6) . ? C38' C38C 1.528(6) . ? C41' C42' 1.407(4) . ? C41' C46' 1.414(5) . ? C42' C43' 1.398(5) . ? C43' C44' 1.378(5) . ? C44' C45' 1.385(5) . ? C45' C46' 1.385(5) . ? C46' C48' 1.523(5) . ? C48' C48C 1.507(6) . ? C48' C48D 1.534(6) . ? C105 C104 1.447(13) . ? C101 C102 1.266(11) . ? C104 C103 1.201(13) . ? C104 C106 1.481(14) . ? C103 C102 1.122(12) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 La1 N10 98.16(10) . . ? N3 La1 N2 65.47(9) . . ? N10 La1 N2 112.22(10) . . ? N3 La1 N1 137.01(9) . . ? N10 La1 N1 105.01(10) . . ? N2 La1 N1 72.33(9) . . ? N3 La1 N4 72.06(9) . . ? N10 La1 N4 123.36(9) . . ? N2 La1 N4 112.93(9) . . ? N1 La1 N4 119.95(9) . . ? N3 La1 C16 24.96(10) . . ? N10 La1 C16 82.32(10) . . ? N2 La1 C16 89.34(9) . . ? N1 La1 C16 161.64(9) . . ? N4 La1 C16 65.96(9) . . ? N3 La1 Si2 103.36(8) . . ? N10 La1 Si2 25.44(7) . . ? N2 La1 Si2 137.23(7) . . ? N1 La1 Si2 113.13(7) . . ? N4 La1 Si2 100.74(7) . . ? C16 La1 Si2 80.78(8) . . ? N3 La1 Si1 92.29(8) . . ? N10 La1 Si1 22.55(7) . . ? N2 La1 Si1 89.94(7) . . ? N1 La1 Si1 95.54(7) . . ? N4 La1 Si1 141.74(6) . . ? C16 La1 Si1 85.00(8) . . ? Si2 La1 Si1 48.00(4) . . ? Si2 N10 Si1 118.50(18) . . ? Si2 N10 La1 116.90(15) . . ? Si1 N10 La1 124.61(15) . . ? N10 Si1 C3 112.35(17) . . ? N10 Si1 C2 111.7(2) . . ? C3 Si1 C2 106.1(2) . . ? N10 Si1 C1 115.1(2) . . ? C3 Si1 C1 102.7(3) . . ? C2 Si1 C1 108.1(3) . . ? N10 Si1 La1 32.84(10) . . ? C3 Si1 La1 83.10(13) . . ? C2 Si1 La1 108.3(2) . . ? C1 Si1 La1 139.8(2) . . ? N10 Si2 C6 115.3(2) . . ? N10 Si2 C4 113.6(2) . . ? C6 Si2 C4 105.8(3) . . ? N10 Si2 C5 109.3(2) . . ? C6 Si2 C5 105.7(3) . . ? C4 Si2 C5 106.6(3) . . ? N10 Si2 La1 37.66(10) . . ? C6 Si2 La1 119.1(2) . . ? C4 Si2 La1 133.8(2) . . ? C5 Si2 La1 72.56(16) . . ? C18 N4 C41 118.9(3) . . ? C18 N4 La1 105.4(2) . . ? C41 N4 La1 135.38(19) . . ? N4 C18 C17 123.5(3) . . ? N4 C18 C18A 120.5(3) . . ? C17 C18 C18A 116.0(3) . . ? C16 C17 C18 126.8(3) . . ? N3 C16 C17 121.0(3) . . ? N3 C16 C16A 120.5(3) . . ? C17 C16 C16A 118.4(3) . . ? N3 C16 La1 50.14(16) . . ? C17 C16 La1 82.79(19) . . ? C16A C16 La1 143.1(2) . . ? C16 N3 C15 122.7(3) . . ? C16 N3 La1 104.9(2) . . ? C15 N3 La1 123.54(19) . . ? N3 C15 C14 105.3(3) . . ? N2 C14 C15 109.4(3) . . ? C13 N2 C14 118.7(3) . . ? C13 N2 La1 122.9(2) . . ? C14 N2 La1 115.20(19) . . ? N2 C13 C12 123.7(3) . . ? N2 C13 C13A 121.3(3) . . ? C12 C13 C13A 115.0(3) . . ? C13 C12 C11 129.8(3) . . ? N1 C11 C12 124.5(3) . . ? N1 C11 C11A 121.1(3) . . ? C12 C11 C11A 114.3(3) . . ? C11 N1 C31 116.4(3) . . ? C11 N1 La1 124.4(2) . . ? C31 N1 La1 119.12(19) . . ? C42 C41 C46 119.8(3) . . ? C42 C41 N4 118.4(3) . . ? C46 C41 N4 121.8(3) . . ? C43 C42 C41 118.9(3) . . ? C43 C42 C47 119.6(4) . . ? C41 C42 C47 121.6(3) . . ? C47B C47 C47A 110.5(4) . . ? C47B C47 C42 112.2(4) . . ? C47A C47 C42 110.7(4) . . ? C44 C43 C42 121.7(4) . . ? C43 C44 C45 119.1(4) . . ? C44 C45 C46 121.9(4) . . ? C45 C46 C41 118.6(4) . . ? C45 C46 C48 119.3(3) . . ? C41 C46 C48 122.1(3) . . ? C48B C48 C48A 108.4(4) . . ? C48B C48 C46 110.6(4) . . ? C48A C48 C46 113.2(3) . . ? C36 C31 C32 121.4(3) . . ? C36 C31 N1 118.6(3) . . ? C32 C31 N1 120.1(3) . . ? C33 C32 C31 117.0(4) . . ? C33 C32 C37 120.1(4) . . ? C31 C32 C37 122.8(3) . . ? C32 C37 C37B 113.3(4) . . ? C32 C37 C37A 112.5(4) . . ? C37B C37 C37A 108.6(4) . . ? C34 C33 C32 122.2(4) . . ? C33 C34 C35 120.6(4) . . ? C34 C35 C36 120.7(4) . . ? C31 C36 C35 118.1(4) . . ? C31 C36 C38 122.9(3) . . ? C35 C36 C38 118.9(4) . . ? C36 C38 C38B 112.0(4) . . ? C36 C38 C38A 112.8(3) . . ? C38B C38 C38A 110.2(4) . . ? N10' Si1' C3' 111.71(15) . . ? N10' Si1' C2' 114.37(17) . . ? C3' Si1' C2' 105.87(17) . . ? N10' Si1' C1' 114.41(16) . . ? C3' Si1' C1' 105.25(18) . . ? C2' Si1' C1' 104.38(18) . . ? N10' Si1' La1' 32.88(9) . . ? C3' Si1' La1' 81.56(12) . . ? C2' Si1' La1' 113.09(13) . . ? C1' Si1' La1' 138.50(13) . . ? N2' La1' N10' 95.21(10) . . ? N2' La1' N1' 73.34(10) . . ? N10' La1' N1' 114.96(9) . . ? N2' La1' N4' 136.97(10) . . ? N10' La1' N4' 111.81(9) . . ? N1' La1' N4' 119.32(9) . . ? N2' La1' N3' 66.65(10) . . ? N10' La1' N3' 117.69(10) . . ? N1' La1' N3' 114.97(9) . . ? N4' La1' N3' 71.17(9) . . ? N2' La1' Si2' 94.38(8) . . ? N10' La1' Si2' 24.94(7) . . ? N1' La1' Si2' 138.47(6) . . ? N4' La1' Si2' 96.97(6) . . ? N3' La1' Si2' 94.43(7) . . ? N2' La1' Si1' 92.88(8) . . ? N10' La1' Si1' 22.60(6) . . ? N1' La1' Si1' 92.72(7) . . ? N4' La1' Si1' 124.65(6) . . ? N3' La1' Si1' 136.67(7) . . ? Si2' La1' Si1' 47.47(3) . . ? C11' N1' C31' 115.7(3) . . ? C11' N1' La1' 114.1(2) . . ? C31' N1' La1' 130.13(19) . . ? N10' Si2' C5' 110.77(17) . . ? N10' Si2' C6' 114.09(17) . . ? C5' Si2' C6' 105.8(2) . . ? N10' Si2' C4' 114.09(18) . . ? C5' Si2' C4' 105.4(2) . . ? C6' Si2' C4' 106.0(2) . . ? N10' Si2' La1' 36.51(9) . . ? C5' Si2' La1' 74.71(14) . . ? C6' Si2' La1' 131.93(15) . . ? C4' Si2' La1' 120.42(14) . . ? C13' N2' C14' 121.0(3) . . ? C13' N2' La1' 114.2(2) . . ? C14' N2' La1' 119.3(2) . . ? C16' N3' C15' 117.9(3) . . ? C16' N3' La1' 127.3(2) . . ? C15' N3' La1' 112.9(2) . . ? C18' N4' C41' 115.6(3) . . ? C18' N4' La1' 128.6(2) . . ? C41' N4' La1' 115.29(18) . . ? Si1' N10' Si2' 116.69(15) . . ? Si1' N10' La1' 124.52(13) . . ? Si2' N10' La1' 118.55(14) . . ? N1' C11' C12' 124.1(3) . . ? N1' C11' C11B 120.9(3) . . ? C12' C11' C11B 115.0(3) . . ? C11' C12' C13' 128.0(3) . . ? N2' C13' C12' 122.7(3) . . ? N2' C13' C13B 120.5(4) . . ? C12' C13' C13B 116.7(3) . . ? N2' C14' C15' 106.9(3) . . ? N3' C15' C14' 111.3(3) . . ? N3' C16' C17' 124.0(3) . . ? N3' C16' C16B 122.0(4) . . ? C17' C16' C16B 114.0(3) . . ? C18' C17' C16' 130.2(3) . . ? N4' C18' C17' 124.1(3) . . ? N4' C18' C18B 120.6(3) . . ? C17' C18' C18B 115.3(3) . . ? C32' C31' C36' 120.7(3) . . ? C32' C31' N1' 122.0(3) . . ? C36' C31' N1' 117.3(3) . . ? C33' C32' C31' 118.9(3) . . ? C33' C32' C37' 118.7(3) . . ? C31' C32' C37' 122.4(3) . . ? C34' C33' C32' 120.4(4) . . ? C35' C34' C33' 120.7(3) . . ? C34' C35' C36' 121.3(3) . . ? C35' C36' C31' 118.0(3) . . ? C35' C36' C38' 119.7(3) . . ? C31' C36' C38' 122.3(3) . . ? C37D C37' C37C 108.1(3) . . ? C37D C37' C32' 111.3(3) . . ? C37C C37' C32' 113.7(3) . . ? C42' C47' C47C 112.8(3) . . ? C42' C47' C47D 110.1(3) . . ? C47C C47' C47D 109.2(3) . . ? C36' C38' C38D 112.1(4) . . ? C36' C38' C38C 111.2(4) . . ? C38D C38' C38C 109.1(4) . . ? C42' C41' C46' 120.6(3) . . ? C42' C41' N4' 120.6(3) . . ? C46' C41' N4' 118.8(3) . . ? C43' C42' C41' 118.2(3) . . ? C43' C42' C47' 118.8(3) . . ? C41' C42' C47' 122.9(3) . . ? C44' C43' C42' 121.6(3) . . ? C43' C44' C45' 119.4(4) . . ? C46' C45' C44' 121.6(3) . . ? C45' C46' C41' 118.5(3) . . ? C45' C46' C48' 119.6(3) . . ? C41' C46' C48' 121.9(3) . . ? C48C C48' C46' 111.4(4) . . ? C48C C48' C48D 109.6(4) . . ? C46' C48' C48D 112.5(4) . . ? C103 C104 C105 131(2) . . ? C103 C104 C106 101.6(18) . . ? C105 C104 C106 115.2(13) . . ? C102 C103 C104 168(4) . . ? C103 C102 C101 152(3) . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N3 La1 N10 Si2 -104.01(17) . . . . ? N2 La1 N10 Si2 -170.77(14) . . . . ? N1 La1 N10 Si2 112.53(16) . . . . ? N4 La1 N10 Si2 -30.2(2) . . . . ? C16 La1 N10 Si2 -84.65(17) . . . . ? Si1 La1 N10 Si2 179.9(3) . . . . ? N3 La1 N10 Si1 76.12(18) . . . . ? N2 La1 N10 Si1 9.4(2) . . . . ? N1 La1 N10 Si1 -67.34(19) . . . . ? N4 La1 N10 Si1 149.97(15) . . . . ? C16 La1 N10 Si1 95.48(19) . . . . ? Si2 La1 N10 Si1 -179.9(3) . . . . ? Si2 N10 Si1 C3 151.4(2) . . . . ? La1 N10 Si1 C3 -28.8(2) . . . . ? Si2 N10 Si1 C2 -89.6(3) . . . . ? La1 N10 Si1 C2 90.3(3) . . . . ? Si2 N10 Si1 C1 34.3(4) . . . . ? La1 N10 Si1 C1 -145.9(3) . . . . ? Si2 N10 Si1 La1 -179.9(3) . . . . ? N3 La1 Si1 N10 -105.90(19) . . . . ? N2 La1 Si1 N10 -171.34(19) . . . . ? N1 La1 Si1 N10 116.42(19) . . . . ? N4 La1 Si1 N10 -42.5(2) . . . . ? C16 La1 Si1 N10 -82.0(2) . . . . ? Si2 La1 Si1 N10 0.08(18) . . . . ? N3 La1 Si1 C3 47.46(15) . . . . ? N10 La1 Si1 C3 153.4(2) . . . . ? N2 La1 Si1 C3 -17.99(15) . . . . ? N1 La1 Si1 C3 -90.22(15) . . . . ? N4 La1 Si1 C3 110.90(16) . . . . ? C16 La1 Si1 C3 71.35(16) . . . . ? Si2 La1 Si1 C3 153.43(14) . . . . ? N3 La1 Si1 C2 152.15(18) . . . . ? N10 La1 Si1 C2 -102.0(2) . . . . ? N2 La1 Si1 C2 86.71(18) . . . . ? N1 La1 Si1 C2 14.47(17) . . . . ? N4 La1 Si1 C2 -144.41(18) . . . . ? C16 La1 Si1 C2 176.04(18) . . . . ? Si2 La1 Si1 C2 -101.88(17) . . . . ? N3 La1 Si1 C1 -54.1(4) . . . . ? N10 La1 Si1 C1 51.8(4) . . . . ? N2 La1 Si1 C1 -119.5(4) . . . . ? N1 La1 Si1 C1 168.3(4) . . . . ? N4 La1 Si1 C1 9.4(4) . . . . ? C16 La1 Si1 C1 -30.2(4) . . . . ? Si2 La1 Si1 C1 51.9(4) . . . . ? Si1 N10 Si2 C6 -74.6(3) . . . . ? La1 N10 Si2 C6 105.5(2) . . . . ? Si1 N10 Si2 C4 47.7(3) . . . . ? La1 N10 Si2 C4 -132.2(3) . . . . ? Si1 N10 Si2 C5 166.6(2) . . . . ? La1 N10 Si2 C5 -13.3(3) . . . . ? Si1 N10 Si2 La1 179.9(3) . . . . ? N3 La1 Si2 N10 80.81(18) . . . . ? N2 La1 Si2 N10 12.6(2) . . . . ? N1 La1 Si2 N10 -75.97(18) . . . . ? N4 La1 Si2 N10 154.72(18) . . . . ? C16 La1 Si2 N10 91.51(18) . . . . ? Si1 La1 Si2 N10 -0.07(16) . . . . ? N3 La1 Si2 C6 -13.7(2) . . . . ? N10 La1 Si2 C6 -94.5(3) . . . . ? N2 La1 Si2 C6 -81.9(2) . . . . ? N1 La1 Si2 C6 -170.5(2) . . . . ? N4 La1 Si2 C6 60.2(2) . . . . ? C16 La1 Si2 C6 -3.0(2) . . . . ? Si1 La1 Si2 C6 -94.6(2) . . . . ? N3 La1 Si2 C4 151.1(3) . . . . ? N10 La1 Si2 C4 70.3(3) . . . . ? N2 La1 Si2 C4 82.9(3) . . . . ? N1 La1 Si2 C4 -5.7(3) . . . . ? N4 La1 Si2 C4 -135.0(3) . . . . ? C16 La1 Si2 C4 161.8(3) . . . . ? Si1 La1 Si2 C4 70.2(3) . . . . ? N3 La1 Si2 C5 -112.4(2) . . . . ? N10 La1 Si2 C5 166.8(3) . . . . ? N2 La1 Si2 C5 179.4(2) . . . . ? N1 La1 Si2 C5 90.8(2) . . . . ? N4 La1 Si2 C5 -38.5(2) . . . . ? C16 La1 Si2 C5 -101.7(2) . . . . ? Si1 La1 Si2 C5 166.8(2) . . . . ? N3 La1 N4 C18 61.8(2) . . . . ? N10 La1 N4 C18 -26.2(2) . . . . ? N2 La1 N4 C18 114.2(2) . . . . ? N1 La1 N4 C18 -163.69(19) . . . . ? C16 La1 N4 C18 35.8(2) . . . . ? Si2 La1 N4 C18 -38.9(2) . . . . ? Si1 La1 N4 C18 -8.1(3) . . . . ? N3 La1 N4 C41 -124.0(3) . . . . ? N10 La1 N4 C41 148.0(3) . . . . ? N2 La1 N4 C41 -71.7(3) . . . . ? N1 La1 N4 C41 10.5(3) . . . . ? C16 La1 N4 C41 -150.0(3) . . . . ? Si2 La1 N4 C41 135.3(3) . . . . ? Si1 La1 N4 C41 166.0(2) . . . . ? C41 N4 C18 C17 159.0(3) . . . . ? La1 N4 C18 C17 -25.7(4) . . . . ? C41 N4 C18 C18A -19.6(5) . . . . ? La1 N4 C18 C18A 155.7(3) . . . . ? N4 C18 C17 C16 -34.5(6) . . . . ? C18A C18 C17 C16 144.1(4) . . . . ? C18 C17 C16 N3 23.7(6) . . . . ? C18 C17 C16 C16A -154.4(4) . . . . ? C18 C17 C16 La1 57.6(3) . . . . ? N10 La1 C16 N3 -129.0(2) . . . . ? N2 La1 C16 N3 -16.4(2) . . . . ? N1 La1 C16 N3 -13.9(4) . . . . ? N4 La1 C16 N3 99.1(2) . . . . ? Si2 La1 C16 N3 -154.7(2) . . . . ? Si1 La1 C16 N3 -106.4(2) . . . . ? N3 La1 C16 C17 -141.5(4) . . . . ? N10 La1 C16 C17 89.6(2) . . . . ? N2 La1 C16 C17 -157.9(2) . . . . ? N1 La1 C16 C17 -155.4(3) . . . . ? N4 La1 C16 C17 -42.3(2) . . . . ? Si2 La1 C16 C17 63.9(2) . . . . ? Si1 La1 C16 C17 112.1(2) . . . . ? N3 La1 C16 C16A 89.5(5) . . . . ? N10 La1 C16 C16A -39.5(5) . . . . ? N2 La1 C16 C16A 73.0(5) . . . . ? N1 La1 C16 C16A 75.5(6) . . . . ? N4 La1 C16 C16A -171.4(5) . . . . ? Si2 La1 C16 C16A -65.2(5) . . . . ? Si1 La1 C16 C16A -17.0(5) . . . . ? C17 C16 N3 C15 -165.5(3) . . . . ? C16A C16 N3 C15 12.5(5) . . . . ? La1 C16 N3 C15 148.3(4) . . . . ? C17 C16 N3 La1 46.2(4) . . . . ? C16A C16 N3 La1 -135.8(3) . . . . ? N10 La1 N3 C16 51.1(2) . . . . ? N2 La1 N3 C16 161.9(2) . . . . ? N1 La1 N3 C16 173.62(19) . . . . ? N4 La1 N3 C16 -71.4(2) . . . . ? Si2 La1 N3 C16 25.7(2) . . . . ? Si1 La1 N3 C16 73.0(2) . . . . ? N10 La1 N3 C15 -96.9(3) . . . . ? N2 La1 N3 C15 13.9(2) . . . . ? N1 La1 N3 C15 25.7(3) . . . . ? N4 La1 N3 C15 140.6(3) . . . . ? C16 La1 N3 C15 -148.0(4) . . . . ? Si2 La1 N3 C15 -122.2(3) . . . . ? Si1 La1 N3 C15 -75.0(3) . . . . ? C16 N3 C15 C14 178.6(3) . . . . ? La1 N3 C15 C14 -39.0(4) . . . . ? N3 C15 C14 N2 49.3(4) . . . . ? C15 C14 N2 C13 118.7(3) . . . . ? C15 C14 N2 La1 -41.8(3) . . . . ? N3 La1 N2 C13 -143.4(3) . . . . ? N10 La1 N2 C13 -54.4(3) . . . . ? N1 La1 N2 C13 45.0(2) . . . . ? N4 La1 N2 C13 160.7(2) . . . . ? C16 La1 N2 C13 -135.9(2) . . . . ? Si2 La1 N2 C13 -60.3(3) . . . . ? Si1 La1 N2 C13 -50.9(2) . . . . ? N3 La1 N2 C14 16.2(2) . . . . ? N10 La1 N2 C14 105.2(2) . . . . ? N1 La1 N2 C14 -155.4(2) . . . . ? N4 La1 N2 C14 -39.7(2) . . . . ? C16 La1 N2 C14 23.7(2) . . . . ? Si2 La1 N2 C14 99.3(2) . . . . ? Si1 La1 N2 C14 108.7(2) . . . . ? C14 N2 C13 C12 168.1(3) . . . . ? La1 N2 C13 C12 -33.0(4) . . . . ? C14 N2 C13 C13A -9.9(5) . . . . ? La1 N2 C13 C13A 149.0(3) . . . . ? N2 C13 C12 C11 -12.9(6) . . . . ? C13A C13 C12 C11 165.2(4) . . . . ? C13 C12 C11 N1 21.3(6) . . . . ? C13 C12 C11 C11A -154.4(4) . . . . ? C12 C11 N1 C31 -165.2(3) . . . . ? C11A C11 N1 C31 10.3(5) . . . . ? C12 C11 N1 La1 18.2(5) . . . . ? C11A C11 N1 La1 -166.3(3) . . . . ? N3 La1 N1 C11 -49.2(3) . . . . ? N10 La1 N1 C11 71.0(3) . . . . ? N2 La1 N1 C11 -38.0(3) . . . . ? N4 La1 N1 C11 -144.8(3) . . . . ? C16 La1 N1 C11 -40.6(5) . . . . ? Si2 La1 N1 C11 96.6(3) . . . . ? Si1 La1 N1 C11 50.2(3) . . . . ? N3 La1 N1 C31 134.2(2) . . . . ? N10 La1 N1 C31 -105.6(3) . . . . ? N2 La1 N1 C31 145.5(3) . . . . ? N4 La1 N1 C31 38.7(3) . . . . ? C16 La1 N1 C31 142.8(3) . . . . ? Si2 La1 N1 C31 -80.0(3) . . . . ? Si1 La1 N1 C31 -126.4(2) . . . . ? C18 N4 C41 C42 -88.1(4) . . . . ? La1 N4 C41 C42 98.3(3) . . . . ? C18 N4 C41 C46 94.3(4) . . . . ? La1 N4 C41 C46 -79.3(4) . . . . ? C46 C41 C42 C43 0.0(5) . . . . ? N4 C41 C42 C43 -177.7(3) . . . . ? C46 C41 C42 C47 -179.8(3) . . . . ? N4 C41 C42 C47 2.5(5) . . . . ? C43 C42 C47 C47B 49.1(5) . . . . ? C41 C42 C47 C47B -131.1(4) . . . . ? C43 C42 C47 C47A -74.9(5) . . . . ? C41 C42 C47 C47A 104.9(4) . . . . ? C41 C42 C43 C44 0.4(6) . . . . ? C47 C42 C43 C44 -179.8(4) . . . . ? C42 C43 C44 C45 -0.2(6) . . . . ? C43 C44 C45 C46 -0.4(6) . . . . ? C44 C45 C46 C41 0.8(6) . . . . ? C44 C45 C46 C48 -179.3(4) . . . . ? C42 C41 C46 C45 -0.6(5) . . . . ? N4 C41 C46 C45 177.0(3) . . . . ? C42 C41 C46 C48 179.5(3) . . . . ? N4 C41 C46 C48 -2.9(5) . . . . ? C45 C46 C48 C48B -60.3(5) . . . . ? C41 C46 C48 C48B 119.5(4) . . . . ? C45 C46 C48 C48A 61.5(5) . . . . ? C41 C46 C48 C48A -118.6(4) . . . . ? C11 N1 C31 C36 80.1(4) . . . . ? La1 N1 C31 C36 -103.1(3) . . . . ? C11 N1 C31 C32 -99.7(4) . . . . ? La1 N1 C31 C32 77.1(3) . . . . ? C36 C31 C32 C33 -2.2(5) . . . . ? N1 C31 C32 C33 177.6(3) . . . . ? C36 C31 C32 C37 179.4(3) . . . . ? N1 C31 C32 C37 -0.8(5) . . . . ? C33 C32 C37 C37B 32.4(5) . . . . ? C31 C32 C37 C37B -149.3(4) . . . . ? C33 C32 C37 C37A -91.3(5) . . . . ? C31 C32 C37 C37A 87.0(5) . . . . ? C31 C32 C33 C34 1.5(5) . . . . ? C37 C32 C33 C34 179.9(4) . . . . ? C32 C33 C34 C35 0.3(6) . . . . ? C33 C34 C35 C36 -1.4(6) . . . . ? C32 C31 C36 C35 1.2(5) . . . . ? N1 C31 C36 C35 -178.6(3) . . . . ? C32 C31 C36 C38 -177.0(3) . . . . ? N1 C31 C36 C38 3.1(5) . . . . ? C34 C35 C36 C31 0.6(5) . . . . ? C34 C35 C36 C38 178.9(3) . . . . ? C31 C36 C38 C38B 108.5(4) . . . . ? C35 C36 C38 C38B -69.8(5) . . . . ? C31 C36 C38 C38A -126.4(4) . . . . ? C35 C36 C38 C38A 55.3(5) . . . . ? N10' Si1' La1' N2' -96.65(19) . . . . ? C3' Si1' La1' N2' 106.67(14) . . . . ? C2' Si1' La1' N2' 2.95(15) . . . . ? C1' Si1' La1' N2' -149.8(2) . . . . ? C3' Si1' La1' N10' -156.7(2) . . . . ? C2' Si1' La1' N10' 99.6(2) . . . . ? C1' Si1' La1' N10' -53.2(3) . . . . ? N10' Si1' La1' N1' -170.09(19) . . . . ? C3' Si1' La1' N1' 33.22(14) . . . . ? C2' Si1' La1' N1' -70.50(15) . . . . ? C1' Si1' La1' N1' 136.7(2) . . . . ? N10' Si1' La1' N4' 60.95(19) . . . . ? C3' Si1' La1' N4' -95.74(14) . . . . ? C2' Si1' La1' N4' 160.54(15) . . . . ? C1' Si1' La1' N4' 7.8(2) . . . . ? N10' Si1' La1' N3' -38.3(2) . . . . ? C3' Si1' La1' N3' 165.00(16) . . . . ? C2' Si1' La1' N3' 61.28(17) . . . . ? C1' Si1' La1' N3' -91.5(2) . . . . ? N10' Si1' La1' Si2' -3.35(18) . . . . ? C3' Si1' La1' Si2' -160.03(13) . . . . ? C2' Si1' La1' Si2' 96.25(14) . . . . ? C1' Si1' La1' Si2' -56.5(2) . . . . ? N2' La1' N1' C11' -51.2(2) . . . . ? N10' La1' N1' C11' 36.8(3) . . . . ? N4' La1' N1' C11' 173.8(2) . . . . ? N3' La1' N1' C11' -104.6(2) . . . . ? Si2' La1' N1' C11' 26.3(3) . . . . ? Si1' La1' N1' C11' 41.0(2) . . . . ? N2' La1' N1' C31' 131.8(3) . . . . ? N10' La1' N1' C31' -140.1(3) . . . . ? N4' La1' N1' C31' -3.1(3) . . . . ? N3' La1' N1' C31' 78.4(3) . . . . ? Si2' La1' N1' C31' -150.7(2) . . . . ? Si1' La1' N1' C31' -136.0(3) . . . . ? N2' La1' Si2' N10' 92.94(18) . . . . ? N1' La1' Si2' N10' 23.25(19) . . . . ? N4' La1' Si2' N10' -128.65(17) . . . . ? N3' La1' Si2' N10' 159.81(18) . . . . ? Si1' La1' Si2' N10' 3.05(16) . . . . ? N2' La1' Si2' C5' -77.8(2) . . . . ? N10' La1' Si2' C5' -170.8(2) . . . . ? N1' La1' Si2' C5' -147.5(2) . . . . ? N4' La1' Si2' C5' 60.60(19) . . . . ? N3' La1' Si2' C5' -10.94(19) . . . . ? Si1' La1' Si2' C5' -167.71(19) . . . . ? N2' La1' Si2' C6' 19.9(2) . . . . ? N10' La1' Si2' C6' -73.1(3) . . . . ? N1' La1' Si2' C6' -49.8(2) . . . . ? N4' La1' Si2' C6' 158.3(2) . . . . ? N3' La1' Si2' C6' 86.7(2) . . . . ? Si1' La1' Si2' C6' -70.0(2) . . . . ? N2' La1' Si2' C4' -176.92(19) . . . . ? N10' La1' Si2' C4' 90.1(2) . . . . ? N1' La1' Si2' C4' 113.4(2) . . . . ? N4' La1' Si2' C4' -38.51(19) . . . . ? N3' La1' Si2' C4' -110.05(19) . . . . ? Si1' La1' Si2' C4' 93.19(18) . . . . ? N10' La1' N2' C13' -54.2(2) . . . . ? N1' La1' N2' C13' 60.3(2) . . . . ? N4' La1' N2' C13' 175.7(2) . . . . ? N3' La1' N2' C13' -172.1(3) . . . . ? Si2' La1' N2' C13' -79.2(2) . . . . ? Si1' La1' N2' C13' -31.7(2) . . . . ? N10' La1' N2' C14' 99.9(3) . . . . ? N1' La1' N2' C14' -145.5(3) . . . . ? N4' La1' N2' C14' -30.2(3) . . . . ? N3' La1' N2' C14' -18.0(3) . . . . ? Si2' La1' N2' C14' 74.9(3) . . . . ? Si1' La1' N2' C14' 122.5(3) . . . . ? N2' La1' N3' C16' 152.1(3) . . . . ? N10' La1' N3' C16' 68.7(3) . . . . ? N1' La1' N3' C16' -151.0(3) . . . . ? N4' La1' N3' C16' -36.7(3) . . . . ? Si2' La1' N3' C16' 59.2(3) . . . . ? Si1' La1' N3' C16' 84.3(3) . . . . ? N2' La1' N3' C15' -11.8(3) . . . . ? N10' La1' N3' C15' -95.2(3) . . . . ? N1' La1' N3' C15' 45.1(3) . . . . ? N4' La1' N3' C15' 159.5(3) . . . . ? Si2' La1' N3' C15' -104.7(3) . . . . ? Si1' La1' N3' C15' -79.6(3) . . . . ? N2' La1' N4' C18' 45.2(3) . . . . ? N10' La1' N4' C18' -79.7(3) . . . . ? N1' La1' N4' C18' 142.1(2) . . . . ? N3' La1' N4' C18' 33.4(3) . . . . ? Si2' La1' N4' C18' -58.9(3) . . . . ? Si1' La1' N4' C18' -100.9(3) . . . . ? N2' La1' N4' C41' -143.4(2) . . . . ? N10' La1' N4' C41' 91.7(2) . . . . ? N1' La1' N4' C41' -46.5(2) . . . . ? N3' La1' N4' C41' -155.2(2) . . . . ? Si2' La1' N4' C41' 112.5(2) . . . . ? Si1' La1' N4' C41' 70.5(2) . . . . ? C3' Si1' N10' Si2' -160.83(18) . . . . ? C2' Si1' N10' Si2' 78.9(2) . . . . ? C1' Si1' N10' Si2' -41.4(2) . . . . ? La1' Si1' N10' Si2' 174.2(3) . . . . ? C3' Si1' N10' La1' 24.9(2) . . . . ? C2' Si1' N10' La1' -95.3(2) . . . . ? C1' Si1' N10' La1' 144.37(19) . . . . ? C5' Si2' N10' Si1' -165.1(2) . . . . ? C6' Si2' N10' Si1' -45.8(3) . . . . ? C4' Si2' N10' Si1' 76.2(2) . . . . ? La1' Si2' N10' Si1' -174.6(3) . . . . ? C5' Si2' N10' La1' 9.5(3) . . . . ? C6' Si2' N10' La1' 128.8(2) . . . . ? C4' Si2' N10' La1' -109.2(2) . . . . ? N2' La1' N10' Si1' 84.96(18) . . . . ? N1' La1' N10' Si1' 10.9(2) . . . . ? N4' La1' N10' Si1' -129.24(16) . . . . ? N3' La1' N10' Si1' 151.28(16) . . . . ? Si2' La1' N10' Si1' 174.1(3) . . . . ? N2' La1' N10' Si2' -89.19(17) . . . . ? N1' La1' N10' Si2' -163.22(14) . . . . ? N4' La1' N10' Si2' 56.61(18) . . . . ? N3' La1' N10' Si2' -22.86(19) . . . . ? Si1' La1' N10' Si2' -174.1(3) . . . . ? C31' N1' C11' C12' -160.1(3) . . . . ? La1' N1' C11' C12' 22.5(4) . . . . ? C31' N1' C11' C11B 18.2(5) . . . . ? La1' N1' C11' C11B -159.2(3) . . . . ? N1' C11' C12' C13' 29.0(6) . . . . ? C11B C11' C12' C13' -149.4(4) . . . . ? C14' N2' C13' C12' 165.3(3) . . . . ? La1' N2' C13' C12' -41.1(4) . . . . ? C14' N2' C13' C13B -11.7(5) . . . . ? La1' N2' C13' C13B 142.0(3) . . . . ? C11' C12' C13' N2' -19.3(6) . . . . ? C11' C12' C13' C13B 157.7(4) . . . . ? C13' N2' C14' C15' -163.6(3) . . . . ? La1' N2' C14' C15' 44.1(4) . . . . ? C16' N3' C15' C14' -126.3(4) . . . . ? La1' N3' C15' C14' 39.2(4) . . . . ? N2' C14' C15' N3' -53.1(5) . . . . ? C15' N3' C16' C17' -170.0(4) . . . . ? La1' N3' C16' C17' 26.8(5) . . . . ? C15' N3' C16' C16B 10.4(5) . . . . ? La1' N3' C16' C16B -152.7(3) . . . . ? N3' C16' C17' C18' 9.5(6) . . . . ? C16B C16' C17' C18' -170.9(4) . . . . ? C41' N4' C18' C17' 168.7(3) . . . . ? La1' N4' C18' C17' -19.9(5) . . . . ? C41' N4' C18' C18B -10.7(4) . . . . ? La1' N4' C18' C18B 160.7(2) . . . . ? C16' C17' C18' N4' -13.6(6) . . . . ? C16' C17' C18' C18B 165.8(4) . . . . ? C11' N1' C31' C32' -91.9(4) . . . . ? La1' N1' C31' C32' 85.0(4) . . . . ? C11' N1' C31' C36' 87.3(4) . . . . ? La1' N1' C31' C36' -95.8(3) . . . . ? C36' C31' C32' C33' -0.4(5) . . . . ? N1' C31' C32' C33' 178.8(3) . . . . ? C36' C31' C32' C37' -179.6(3) . . . . ? N1' C31' C32' C37' -0.4(5) . . . . ? C31' C32' C33' C34' -1.3(5) . . . . ? C37' C32' C33' C34' 177.9(3) . . . . ? C32' C33' C34' C35' 1.8(6) . . . . ? C33' C34' C35' C36' -0.6(6) . . . . ? C34' C35' C36' C31' -1.0(5) . . . . ? C34' C35' C36' C38' -180.0(3) . . . . ? C32' C31' C36' C35' 1.5(5) . . . . ? N1' C31' C36' C35' -177.7(3) . . . . ? C32' C31' C36' C38' -179.6(3) . . . . ? N1' C31' C36' C38' 1.2(5) . . . . ? C33' C32' C37' C37D 72.4(4) . . . . ? C31' C32' C37' C37D -108.5(4) . . . . ? C33' C32' C37' C37C -50.0(5) . . . . ? C31' C32' C37' C37C 129.2(4) . . . . ? C35' C36' C38' C38D -63.1(5) . . . . ? C31' C36' C38' C38D 118.0(4) . . . . ? C35' C36' C38' C38C 59.3(5) . . . . ? C31' C36' C38' C38C -119.6(4) . . . . ? C18' N4' C41' C42' 90.7(4) . . . . ? La1' N4' C41' C42' -81.8(3) . . . . ? C18' N4' C41' C46' -88.3(4) . . . . ? La1' N4' C41' C46' 99.2(3) . . . . ? C46' C41' C42' C43' 1.1(5) . . . . ? N4' C41' C42' C43' -177.9(3) . . . . ? C46' C41' C42' C47' -178.8(3) . . . . ? N4' C41' C42' C47' 2.2(5) . . . . ? C47C C47' C42' C43' 57.8(4) . . . . ? C47D C47' C42' C43' -64.5(4) . . . . ? C47C C47' C42' C41' -122.3(4) . . . . ? C47D C47' C42' C41' 115.4(4) . . . . ? C41' C42' C43' C44' 0.2(5) . . . . ? C47' C42' C43' C44' -179.9(3) . . . . ? C42' C43' C44' C45' -1.4(6) . . . . ? C43' C44' C45' C46' 1.3(6) . . . . ? C44' C45' C46' C41' -0.1(6) . . . . ? C44' C45' C46' C48' 179.0(4) . . . . ? C42' C41' C46' C45' -1.2(5) . . . . ? N4' C41' C46' C45' 177.8(3) . . . . ? C42' C41' C46' C48' 179.8(3) . . . . ? N4' C41' C46' C48' -1.2(5) . . . . ? C45' C46' C48' C48C -80.2(5) . . . . ? C41' C46' C48' C48C 98.9(5) . . . . ? C45' C46' C48' C48D 43.4(5) . . . . ? C41' C46' C48' C48D -137.6(4) . . . . ? C105 C104 C103 C102 -57(17) . . . . ? C106 C104 C103 C102 82(16) . . . . ? C104 C103 C102 C101 39(19) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.810 _refine_diff_density_min -0.681 _refine_diff_density_rms 0.133 #=== END data_dv06 _database_code_depnum_ccdc_archive 'CCDC 265749' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H76 La N5 Si2' _chemical_formula_weight 894.21 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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.60190(10) _cell_length_b 12.31560(10) _cell_length_c 18.3663(2) _cell_angle_alpha 89.6180(10) _cell_angle_beta 79.3290(10) _cell_angle_gamma 69.5950(10) _cell_volume 2412.28(4) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 10971 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description cube _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.231 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 944 _exptl_absorpt_coefficient_mu 0.970 _exptl_absorpt_correction_type 'empirical (Scalepack)' _exptl_absorpt_correction_T_min 0.8297 _exptl_absorpt_correction_T_max 0.8297 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus srotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21572 _diffrn_reflns_av_R_equivalents 0.0159 _diffrn_reflns_av_sigmaI/netI 0.0235 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 27.51 _reflns_number_total 11064 _reflns_number_gt 10283 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect' _computing_cell_refinement DENZO-SMN _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL NT' _computing_publication_material 'SHELXTL NT' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.9827P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment 'riding model' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11064 _refine_ls_number_parameters 487 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0273 _refine_ls_R_factor_gt 0.0243 _refine_ls_wR_factor_ref 0.0669 _refine_ls_wR_factor_gt 0.0654 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group La1 La -0.127421(8) 0.756656(8) 0.245803(5) 0.02190(4) Uani 1 1 d . . . Si1 Si -0.01990(5) 0.45027(4) 0.20401(3) 0.02943(11) Uani 1 1 d . . . N1 N -0.31440(14) 0.91090(13) 0.32002(8) 0.0262(3) Uani 1 1 d . . . C1 C -0.1010(3) 0.3430(2) 0.19845(15) 0.0526(6) Uani 1 1 d . . . H1A H -0.1026 0.3023 0.2444 0.079 Uiso 1 1 calc R . . H1B H -0.0555 0.2867 0.1562 0.079 Uiso 1 1 calc R . . H1C H -0.1870 0.3843 0.1918 0.079 Uiso 1 1 calc R . . Si2 Si -0.13782(6) 0.51675(5) 0.36266(3) 0.03620(12) Uani 1 1 d . . . N2 N -0.30118(14) 0.79094(13) 0.18139(8) 0.0268(3) Uani 1 1 d . . . C2 C 0.1484(2) 0.36245(19) 0.20489(13) 0.0432(5) Uani 1 1 d . . . H2A H 0.1949 0.4147 0.2077 0.065 Uiso 1 1 calc R . . H2B H 0.1851 0.3118 0.1593 0.065 Uiso 1 1 calc R . . H2C H 0.1530 0.3150 0.2481 0.065 Uiso 1 1 calc R . . N3 N -0.11374(14) 0.85696(13) 0.12704(8) 0.0272(3) Uani 1 1 d . . . C3 C -0.0228(2) 0.52210(19) 0.11349(12) 0.0395(5) Uani 1 1 d . . . H3A H 0.0186 0.5793 0.1127 0.059 Uiso 1 1 calc R . . H3B H -0.1100 0.5612 0.1081 0.059 Uiso 1 1 calc R . . H3C H 0.0213 0.4634 0.0724 0.059 Uiso 1 1 calc R . . N4 N 0.10527(14) 0.73767(13) 0.20391(8) 0.0268(3) Uani 1 1 d . . . C4 C -0.2873(3) 0.4843(3) 0.37819(18) 0.0653(8) Uani 1 1 d . . . H4A H -0.3547 0.5504 0.3647 0.098 Uiso 1 1 calc R . . H4B H -0.3102 0.4705 0.4306 0.098 Uiso 1 1 calc R . . H4C H -0.2749 0.4150 0.3473 0.098 Uiso 1 1 calc R . . C5 C -0.1633(3) 0.6394(2) 0.43142(13) 0.0535(6) Uani 1 1 d . . . H5A H -0.0872 0.6590 0.4253 0.080 Uiso 1 1 calc R . . H5B H -0.1824 0.6158 0.4819 0.080 Uiso 1 1 calc R . . H5C H -0.2335 0.7075 0.4228 0.080 Uiso 1 1 calc R . . C6 C -0.0241(3) 0.3798(2) 0.39218(14) 0.0512(6) Uani 1 1 d . . . H6A H 0.0587 0.3867 0.3868 0.077 Uiso 1 1 calc R . . H6B H -0.0180 0.3131 0.3609 0.077 Uiso 1 1 calc R . . H6C H -0.0541 0.3687 0.4442 0.077 Uiso 1 1 calc R . . N10 N -0.08957(14) 0.55401(13) 0.27543(9) 0.0279(3) Uani 1 1 d . . . C11A C -0.4726(2) 0.87793(19) 0.42023(11) 0.0377(4) Uani 1 1 d . . . H11A H -0.5605 0.9101 0.4150 0.057 Uiso 1 1 calc R . . H11B H -0.4530 0.9348 0.4480 0.057 Uiso 1 1 calc R . . H11C H -0.4585 0.8067 0.4470 0.057 Uiso 1 1 calc R . . C11 C -0.38866(16) 0.85041(15) 0.34402(10) 0.0273(4) Uani 1 1 d . . . C12 C -0.39165(17) 0.75680(16) 0.30176(10) 0.0285(4) Uani 1 1 d . . . H12A H -0.4133 0.6988 0.3293 0.034 Uiso 1 1 calc R . . C13 C -0.36647(16) 0.73752(16) 0.22286(11) 0.0275(4) Uani 1 1 d . . . C13A C -0.4141(2) 0.6506(2) 0.19299(13) 0.0395(5) Uani 1 1 d . . . H13A H -0.5053 0.6848 0.1979 0.059 Uiso 1 1 calc R . . H13B H -0.3928 0.5808 0.2212 0.059 Uiso 1 1 calc R . . H13C H -0.3749 0.6297 0.1405 0.059 Uiso 1 1 calc R . . C16 C -0.09080(19) 0.94778(17) 0.14939(12) 0.0347(4) Uani 1 1 d . . . C16A C -0.1594(3) 1.0703(2) 0.12869(19) 0.0607(8) Uani 1 1 d . . . H16A H -0.1021 1.0952 0.0922 0.091 Uiso 1 1 calc R . . H16B H -0.1891 1.1234 0.1732 0.091 Uiso 1 1 calc R . . H16C H -0.2311 1.0711 0.1074 0.091 Uiso 1 1 calc R . . C17 C -0.0017(2) 0.94102(17) 0.19453(14) 0.0404(5) Uani 1 1 d . . . H17A H -0.0145 1.0114 0.2213 0.049 Uiso 1 1 calc R . . C18 C 0.10325(18) 0.84531(17) 0.20563(11) 0.0323(4) Uani 1 1 d . . . C18A C 0.2140(2) 0.8756(2) 0.21967(15) 0.0458(5) Uani 1 1 d . . . H18A H 0.2815 0.8045 0.2274 0.069 Uiso 1 1 calc R . . H18B H 0.1876 0.9288 0.2639 0.069 Uiso 1 1 calc R . . H18C H 0.2442 0.9128 0.1767 0.069 Uiso 1 1 calc R . . C21 C -0.28040(17) 0.79188(16) 0.10059(10) 0.0289(4) Uani 1 1 d . . . H21A H -0.2250 0.7126 0.0788 0.035 Uiso 1 1 calc R . . C22 C -0.3973(2) 0.8324(2) 0.06526(12) 0.0400(5) Uani 1 1 d . . . H22A H -0.4459 0.7805 0.0777 0.048 Uiso 1 1 calc R . . H22B H -0.4515 0.9121 0.0851 0.048 Uiso 1 1 calc R . . C23 C -0.3574(2) 0.8307(2) -0.01921(12) 0.0498(6) Uani 1 1 d . . . H23A H -0.3125 0.7493 -0.0392 0.060 Uiso 1 1 calc R . . H23B H -0.4332 0.8623 -0.0412 0.060 Uiso 1 1 calc R . . C24 C -0.2732(3) 0.9008(2) -0.04226(13) 0.0516(6) Uani 1 1 d . . . H24A H -0.3232 0.9843 -0.0310 0.062 Uiso 1 1 calc R . . H24B H -0.2416 0.8883 -0.0966 0.062 Uiso 1 1 calc R . . C25 C -0.1616(2) 0.8676(2) -0.00267(12) 0.0438(5) Uani 1 1 d . . . H25A H -0.1045 0.7874 -0.0190 0.053 Uiso 1 1 calc R . . H25B H -0.1142 0.9205 -0.0153 0.053 Uiso 1 1 calc R . . C26 C -0.21004(18) 0.87653(16) 0.08131(10) 0.0305(4) Uani 1 1 d . . . H26A H -0.2721 0.9569 0.0950 0.037 Uiso 1 1 calc R . . C31 C -0.35232(18) 1.02835(16) 0.34835(11) 0.0314(4) Uani 1 1 d . . . C32 C -0.4661(2) 1.10971(18) 0.33475(13) 0.0395(5) Uani 1 1 d . . . C32A C -0.5472(2) 1.07873(19) 0.28775(15) 0.0475(6) Uani 1 1 d . . . H32A H -0.5144 0.9924 0.2784 0.057 Uiso 1 1 calc R . . C32C C -0.5375(3) 1.1325(3) 0.21264(15) 0.0609(7) Uani 1 1 d . . . H32B H -0.5895 1.1111 0.1831 0.091 Uiso 1 1 calc R . . H32C H -0.4500 1.1036 0.1863 0.091 Uiso 1 1 calc R . . H32D H -0.5668 1.2172 0.2204 0.091 Uiso 1 1 calc R . . C32B C -0.6849(3) 1.1160(3) 0.32610(18) 0.0719(9) Uani 1 1 d . . . H32E H -0.7323 1.0938 0.2937 0.108 Uiso 1 1 calc R . . H32F H -0.7190 1.2004 0.3364 0.108 Uiso 1 1 calc R . . H32G H -0.6916 1.0778 0.3728 0.108 Uiso 1 1 calc R . . C33 C -0.5025(2) 1.22392(19) 0.36245(15) 0.0514(6) Uani 1 1 d . . . H33A H -0.5796 1.2788 0.3546 0.062 Uiso 1 1 calc R . . C34 C -0.4297(3) 1.2591(2) 0.40080(16) 0.0578(7) Uani 1 1 d . . . H34A H -0.4572 1.3372 0.4202 0.069 Uiso 1 1 calc R . . C35 C -0.3163(3) 1.1809(2) 0.41116(15) 0.0536(6) Uani 1 1 d . . . H35A H -0.2654 1.2068 0.4365 0.064 Uiso 1 1 calc R . . C36 C -0.2746(2) 1.06490(19) 0.38538(12) 0.0390(5) Uani 1 1 d . . . C36A C -0.1528(2) 0.9802(2) 0.40144(14) 0.0489(6) Uani 1 1 d . . . H36A H -0.1245 0.9122 0.3646 0.059 Uiso 1 1 calc R . . C36C C -0.1739(3) 0.9348(3) 0.47880(16) 0.0631(7) Uani 1 1 d . . . H36B H -0.0942 0.8806 0.4883 0.095 Uiso 1 1 calc R . . H36C H -0.2341 0.8948 0.4814 0.095 Uiso 1 1 calc R . . H36D H -0.2070 1.0001 0.5162 0.095 Uiso 1 1 calc R . . C36B C -0.0479(3) 1.0301(3) 0.39262(18) 0.0728(9) Uani 1 1 d . . . H36E H -0.0357 1.0585 0.3428 0.109 Uiso 1 1 calc R . . H36F H 0.0300 0.9694 0.3995 0.109 Uiso 1 1 calc R . . H36G H -0.0706 1.0944 0.4299 0.109 Uiso 1 1 calc R . . C41 C 0.22320(16) 0.64334(16) 0.19610(10) 0.0271(4) Uani 1 1 d . . . C42 C 0.27389(18) 0.59615(18) 0.25826(11) 0.0339(4) Uani 1 1 d . . . C42A C 0.2119(2) 0.6448(2) 0.33732(12) 0.0482(6) Uani 1 1 d . . . H42A H 0.1326 0.7111 0.3358 0.058 Uiso 1 1 calc R . . C42C C 0.2961(3) 0.6900(4) 0.37607(18) 0.0825(10) Uani 1 1 d . . . H42B H 0.3179 0.7494 0.3468 0.124 Uiso 1 1 calc R . . H42C H 0.3728 0.6255 0.3800 0.124 Uiso 1 1 calc R . . H42D H 0.2506 0.7238 0.4258 0.124 Uiso 1 1 calc R . . C42B C 0.1785(3) 0.5517(3) 0.38276(17) 0.0804(10) Uani 1 1 d . . . H42E H 0.1238 0.5244 0.3589 0.121 Uiso 1 1 calc R . . H42F H 0.1350 0.5846 0.4330 0.121 Uiso 1 1 calc R . . H42G H 0.2554 0.4864 0.3855 0.121 Uiso 1 1 calc R . . C43 C 0.38559(19) 0.4994(2) 0.24597(14) 0.0427(5) Uani 1 1 d . . . H43A H 0.4209 0.4664 0.2872 0.051 Uiso 1 1 calc R . . C44 C 0.44505(19) 0.45119(19) 0.17591(15) 0.0452(5) Uani 1 1 d . . . H44A H 0.5203 0.3853 0.1691 0.054 Uiso 1 1 calc R . . C45 C 0.39569(19) 0.49825(19) 0.11592(13) 0.0410(5) Uani 1 1 d . . . H45A H 0.4377 0.4645 0.0676 0.049 Uiso 1 1 calc R . . C46 C 0.28519(17) 0.59458(17) 0.12409(11) 0.0321(4) Uani 1 1 d . . . C46A C 0.2368(2) 0.6482(2) 0.05616(12) 0.0423(5) Uani 1 1 d . . . H46A H 0.1446 0.6915 0.0716 0.051 Uiso 1 1 calc R . . C46C C 0.2989(3) 0.7362(3) 0.02713(15) 0.0603(7) Uani 1 1 d . . . H46B H 0.2874 0.7928 0.0676 0.090 Uiso 1 1 calc R . . H46C H 0.2601 0.7766 -0.0132 0.090 Uiso 1 1 calc R . . H46D H 0.3886 0.6952 0.0085 0.090 Uiso 1 1 calc R . . C46B C 0.2562(3) 0.5585(3) -0.00699(14) 0.0627(8) Uani 1 1 d . . . H46E H 0.2163 0.5027 0.0115 0.094 Uiso 1 1 calc R . . H46F H 0.3461 0.5174 -0.0249 0.094 Uiso 1 1 calc R . . H46G H 0.2184 0.5982 -0.0478 0.094 Uiso 1 1 calc R . . 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 La1 0.02079(6) 0.02248(6) 0.02256(6) 0.00058(4) -0.00414(4) -0.00783(4) Si1 0.0321(3) 0.0238(2) 0.0322(3) 0.0009(2) -0.0067(2) -0.0094(2) N1 0.0259(7) 0.0253(7) 0.0261(7) -0.0022(6) -0.0073(6) -0.0061(6) C1 0.0706(17) 0.0442(13) 0.0539(14) -0.0026(11) -0.0115(12) -0.0338(12) Si2 0.0386(3) 0.0326(3) 0.0325(3) 0.0088(2) -0.0025(2) -0.0089(2) N2 0.0260(7) 0.0312(8) 0.0248(7) -0.0002(6) -0.0065(6) -0.0110(6) C2 0.0391(11) 0.0345(11) 0.0440(12) -0.0024(9) -0.0056(9) 0.0005(9) N3 0.0263(7) 0.0265(7) 0.0284(8) 0.0043(6) -0.0046(6) -0.0093(6) C3 0.0415(11) 0.0393(11) 0.0337(10) 0.0004(9) -0.0057(9) -0.0099(9) N4 0.0240(7) 0.0292(8) 0.0275(7) 0.0007(6) -0.0046(6) -0.0099(6) C4 0.0540(15) 0.0635(17) 0.0778(19) 0.0316(15) 0.0001(14) -0.0272(13) C5 0.0617(15) 0.0492(14) 0.0344(12) -0.0004(10) -0.0076(11) -0.0017(11) C6 0.0630(15) 0.0416(12) 0.0399(12) 0.0135(10) -0.0105(11) -0.0071(11) N10 0.0281(8) 0.0253(7) 0.0300(8) 0.0029(6) -0.0049(6) -0.0095(6) C11A 0.0365(10) 0.0393(11) 0.0297(10) -0.0009(8) 0.0019(8) -0.0081(9) C11 0.0243(8) 0.0269(9) 0.0260(9) 0.0011(7) -0.0050(7) -0.0033(7) C12 0.0250(8) 0.0275(9) 0.0312(9) 0.0020(7) -0.0018(7) -0.0092(7) C13 0.0203(8) 0.0285(9) 0.0329(9) -0.0033(7) -0.0057(7) -0.0073(7) C13A 0.0350(11) 0.0454(12) 0.0446(12) -0.0063(9) -0.0061(9) -0.0230(9) C16 0.0314(10) 0.0278(9) 0.0461(11) 0.0054(8) -0.0074(8) -0.0120(8) C16A 0.0554(15) 0.0268(11) 0.109(2) 0.0161(13) -0.0364(15) -0.0161(10) C17 0.0356(11) 0.0259(9) 0.0619(14) -0.0041(9) -0.0140(10) -0.0111(8) C18 0.0296(9) 0.0330(10) 0.0378(10) -0.0024(8) -0.0075(8) -0.0147(8) C18A 0.0372(11) 0.0403(12) 0.0680(16) -0.0013(11) -0.0162(11) -0.0205(9) C21 0.0295(9) 0.0308(9) 0.0253(9) -0.0007(7) -0.0072(7) -0.0082(7) C22 0.0374(11) 0.0506(12) 0.0343(11) 0.0018(9) -0.0166(9) -0.0133(9) C23 0.0602(15) 0.0571(14) 0.0338(11) 0.0037(10) -0.0243(11) -0.0155(12) C24 0.0669(16) 0.0558(14) 0.0313(11) 0.0113(10) -0.0191(11) -0.0162(12) C25 0.0498(13) 0.0507(13) 0.0294(10) 0.0103(9) -0.0073(9) -0.0162(10) C26 0.0324(9) 0.0294(9) 0.0278(9) 0.0049(7) -0.0081(7) -0.0073(7) C31 0.0345(10) 0.0277(9) 0.0297(9) -0.0028(7) -0.0046(7) -0.0089(8) C32 0.0422(11) 0.0281(10) 0.0463(12) 0.0025(9) -0.0120(9) -0.0084(8) C32A 0.0478(13) 0.0303(10) 0.0632(15) 0.0063(10) -0.0285(11) -0.0034(9) C32C 0.0502(14) 0.0731(18) 0.0482(14) -0.0037(13) -0.0108(11) -0.0072(13) C32B 0.0548(16) 0.100(2) 0.0719(19) 0.0320(18) -0.0277(15) -0.0336(17) C33 0.0539(14) 0.0278(11) 0.0659(16) -0.0007(10) -0.0101(12) -0.0071(10) C34 0.0675(17) 0.0302(11) 0.0703(17) -0.0111(11) -0.0031(13) -0.0157(11) C35 0.0624(16) 0.0488(14) 0.0559(15) -0.0144(11) -0.0104(12) -0.0279(12) C36 0.0418(11) 0.0409(11) 0.0349(10) -0.0089(9) -0.0050(9) -0.0164(9) C36A 0.0410(12) 0.0589(14) 0.0483(13) -0.0194(11) -0.0167(10) -0.0150(11) C36C 0.0658(17) 0.0620(17) 0.0635(17) -0.0022(13) -0.0324(14) -0.0152(14) C36B 0.0504(15) 0.107(3) 0.0686(19) -0.0227(18) -0.0162(14) -0.0341(16) C41 0.0214(8) 0.0296(9) 0.0329(9) 0.0036(7) -0.0040(7) -0.0127(7) C42 0.0271(9) 0.0416(11) 0.0369(10) 0.0096(8) -0.0078(8) -0.0163(8) C42A 0.0368(11) 0.0742(17) 0.0329(11) 0.0094(11) -0.0098(9) -0.0176(11) C42C 0.080(2) 0.130(3) 0.0509(17) -0.0105(18) -0.0167(15) -0.051(2) C42B 0.088(2) 0.112(3) 0.0475(16) 0.0222(17) 0.0004(15) -0.050(2) C43 0.0314(10) 0.0444(12) 0.0594(14) 0.0223(10) -0.0170(10) -0.0181(9) C44 0.0249(10) 0.0330(11) 0.0732(16) 0.0062(10) -0.0058(10) -0.0067(8) C45 0.0282(10) 0.0389(11) 0.0514(13) -0.0067(9) 0.0038(9) -0.0121(8) C46 0.0258(9) 0.0349(10) 0.0365(10) -0.0005(8) -0.0020(7) -0.0140(8) C46A 0.0345(11) 0.0585(14) 0.0317(10) -0.0018(9) -0.0044(8) -0.0146(10) C46C 0.0807(19) 0.0597(16) 0.0414(13) 0.0151(12) -0.0120(13) -0.0259(14) C46B 0.0518(15) 0.099(2) 0.0404(13) -0.0196(14) 0.0017(11) -0.0357(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag La1 N2 2.4340(14) . ? La1 N10 2.4543(15) . ? La1 N1 2.4977(15) . ? La1 N3 2.5063(15) . ? La1 N4 2.5939(15) . ? La1 C13 2.9690(17) . ? La1 C16 3.036(2) . ? La1 C12 3.0469(18) . ? La1 C11 3.0554(18) . ? La1 Si1 3.5756(5) . ? La1 Si2 3.6631(6) . ? Si1 N10 1.7076(16) . ? Si1 C2 1.876(2) . ? Si1 C3 1.878(2) . ? Si1 C1 1.882(2) . ? N1 C11 1.339(2) . ? N1 C31 1.428(2) . ? Si2 N10 1.7111(16) . ? Si2 C5 1.882(3) . ? Si2 C4 1.884(3) . ? Si2 C6 1.892(2) . ? N2 C13 1.309(2) . ? N2 C21 1.459(2) . ? N3 C16 1.321(2) . ? N3 C26 1.473(2) . ? N4 C18 1.318(2) . ? N4 C41 1.436(2) . ? C11A C11 1.515(3) . ? C11 C12 1.408(3) . ? C12 C13 1.429(3) . ? C13 C13A 1.512(3) . ? C16 C17 1.421(3) . ? C16 C16A 1.524(3) . ? C17 C18 1.415(3) . ? C18 C18A 1.521(3) . ? C21 C22 1.536(3) . ? C21 C26 1.536(3) . ? C22 C23 1.533(3) . ? C23 C24 1.519(4) . ? C24 C25 1.533(3) . ? C25 C26 1.531(3) . ? C31 C36 1.411(3) . ? C31 C32 1.416(3) . ? C32 C33 1.390(3) . ? C32 C32A 1.527(3) . ? C32A C32B 1.528(4) . ? C32A C32C 1.528(4) . ? C33 C34 1.370(4) . ? C34 C35 1.378(4) . ? C35 C36 1.394(3) . ? C36 C36A 1.515(3) . ? C36A C36B 1.528(4) . ? C36A C36C 1.532(4) . ? C41 C46 1.409(3) . ? C41 C42 1.410(3) . ? C42 C43 1.403(3) . ? C42 C42A 1.520(3) . ? C42A C42B 1.529(4) . ? C42A C42C 1.553(4) . ? C43 C44 1.371(4) . ? C44 C45 1.368(3) . ? C45 C46 1.394(3) . ? C46 C46A 1.516(3) . ? C46A C46B 1.537(3) . ? C46A C46C 1.540(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 La1 N10 100.05(5) . . ? N2 La1 N1 72.15(5) . . ? N10 La1 N1 118.20(5) . . ? N2 La1 N3 63.72(5) . . ? N10 La1 N3 133.96(5) . . ? N1 La1 N3 98.27(5) . . ? N2 La1 N4 133.85(5) . . ? N10 La1 N4 97.34(5) . . ? N1 La1 N4 132.85(5) . . ? N3 La1 N4 73.45(5) . . ? N2 La1 C13 25.68(5) . . ? N10 La1 C13 80.44(5) . . ? N1 La1 C13 67.84(5) . . ? N3 La1 C13 89.32(5) . . ? N4 La1 C13 153.93(5) . . ? N2 La1 C16 80.78(5) . . ? N10 La1 C16 154.46(5) . . ? N1 La1 C16 86.56(5) . . ? N3 La1 C16 25.33(5) . . ? N4 La1 C16 66.15(5) . . ? C13 La1 C16 105.61(5) . . ? N2 La1 C12 49.63(5) . . ? N10 La1 C12 77.38(5) . . ? N1 La1 C12 50.42(5) . . ? N3 La1 C12 111.26(5) . . ? N4 La1 C12 174.51(5) . . ? C13 La1 C12 27.44(5) . . ? C16 La1 C12 119.33(5) . . ? N2 La1 C11 64.58(5) . . ? N10 La1 C11 94.60(5) . . ? N1 La1 C11 25.46(5) . . ? N3 La1 C11 112.70(5) . . ? N4 La1 C11 154.98(5) . . ? C13 La1 C11 50.17(5) . . ? C16 La1 C11 108.41(5) . . ? C12 La1 C11 26.68(5) . . ? N2 La1 Si1 92.13(4) . . ? N10 La1 Si1 25.11(4) . . ? N1 La1 Si1 138.23(4) . . ? N3 La1 Si1 109.14(4) . . ? N4 La1 Si1 86.00(3) . . ? C13 La1 Si1 81.29(4) . . ? C16 La1 Si1 129.90(4) . . ? C12 La1 Si1 89.68(4) . . ? C11 La1 Si1 112.82(4) . . ? N2 La1 Si2 104.48(4) . . ? N10 La1 Si2 23.30(4) . . ? N1 La1 Si2 97.30(4) . . ? N3 La1 Si2 156.09(4) . . ? N4 La1 Si2 108.12(4) . . ? C13 La1 Si2 79.91(4) . . ? C16 La1 Si2 174.21(4) . . ? C12 La1 Si2 66.41(4) . . ? C11 La1 Si2 76.38(3) . . ? Si1 La1 Si2 48.387(13) . . ? N10 Si1 C2 113.97(9) . . ? N10 Si1 C3 109.18(9) . . ? C2 Si1 C3 106.90(10) . . ? N10 Si1 C1 114.51(10) . . ? C2 Si1 C1 106.33(12) . . ? C3 Si1 C1 105.37(11) . . ? N10 Si1 La1 37.58(5) . . ? C2 Si1 La1 118.45(8) . . ? C3 Si1 La1 72.53(7) . . ? C1 Si1 La1 133.95(9) . . ? C11 N1 C31 118.30(15) . . ? C11 N1 La1 101.24(11) . . ? C31 N1 La1 139.85(12) . . ? N10 Si2 C5 108.86(10) . . ? N10 Si2 C4 116.10(11) . . ? C5 Si2 C4 106.83(14) . . ? N10 Si2 C6 114.40(10) . . ? C5 Si2 C6 108.24(12) . . ? C4 Si2 C6 101.86(13) . . ? N10 Si2 La1 34.57(5) . . ? C5 Si2 La1 76.35(8) . . ? C4 Si2 La1 116.69(9) . . ? C6 Si2 La1 138.32(9) . . ? C13 N2 C21 126.26(15) . . ? C13 N2 La1 100.64(11) . . ? C21 N2 La1 120.42(11) . . ? C16 N3 C26 118.15(16) . . ? C16 N3 La1 100.39(12) . . ? C26 N3 La1 121.00(11) . . ? C18 N4 C41 119.35(15) . . ? C18 N4 La1 104.64(12) . . ? C41 N4 La1 134.47(11) . . ? Si1 N10 Si2 120.47(9) . . ? Si1 N10 La1 117.31(8) . . ? Si2 N10 La1 122.13(8) . . ? N1 C11 C12 122.87(16) . . ? N1 C11 C11A 121.03(17) . . ? C12 C11 C11A 116.08(17) . . ? N1 C11 La1 53.30(9) . . ? C12 C11 La1 76.32(10) . . ? C11A C11 La1 150.35(13) . . ? C11 C12 C13 128.54(18) . . ? C11 C12 La1 77.00(10) . . ? C13 C12 La1 73.25(10) . . ? N2 C13 C12 119.58(17) . . ? N2 C13 C13A 124.14(18) . . ? C12 C13 C13A 116.22(17) . . ? N2 C13 La1 53.68(9) . . ? C12 C13 La1 79.32(11) . . ? C13A C13 La1 139.73(13) . . ? N3 C16 C17 123.76(18) . . ? N3 C16 C16A 122.18(19) . . ? C17 C16 C16A 114.06(18) . . ? N3 C16 La1 54.28(10) . . ? C17 C16 La1 81.36(12) . . ? C16A C16 La1 142.38(16) . . ? C18 C17 C16 129.73(19) . . ? N4 C18 C17 122.60(17) . . ? N4 C18 C18A 122.30(18) . . ? C17 C18 C18A 115.10(18) . . ? N2 C21 C22 116.98(16) . . ? N2 C21 C26 104.86(14) . . ? C22 C21 C26 107.82(16) . . ? C23 C22 C21 109.55(18) . . ? C24 C23 C22 112.64(19) . . ? C23 C24 C25 112.51(19) . . ? C26 C25 C24 109.11(19) . . ? N3 C26 C25 115.21(16) . . ? N3 C26 C21 109.65(14) . . ? C25 C26 C21 109.47(17) . . ? C36 C31 C32 120.21(18) . . ? C36 C31 N1 120.86(17) . . ? C32 C31 N1 118.82(17) . . ? C33 C32 C31 118.6(2) . . ? C33 C32 C32A 118.6(2) . . ? C31 C32 C32A 122.82(18) . . ? C32 C32A C32B 112.9(2) . . ? C32 C32A C32C 110.6(2) . . ? C32B C32A C32C 109.4(2) . . ? C34 C33 C32 121.5(2) . . ? C33 C34 C35 119.9(2) . . ? C34 C35 C36 121.6(2) . . ? C35 C36 C31 118.2(2) . . ? C35 C36 C36A 120.1(2) . . ? C31 C36 C36A 121.66(19) . . ? C36 C36A C36B 113.4(2) . . ? C36 C36A C36C 110.6(2) . . ? C36B C36A C36C 110.7(2) . . ? C46 C41 C42 120.17(17) . . ? C46 C41 N4 118.00(16) . . ? C42 C41 N4 121.76(17) . . ? C43 C42 C41 118.08(19) . . ? C43 C42 C42A 119.13(19) . . ? C41 C42 C42A 122.78(18) . . ? C42 C42A C42B 109.8(2) . . ? C42 C42A C42C 112.6(2) . . ? C42B C42A C42C 109.5(2) . . ? C44 C43 C42 121.7(2) . . ? C45 C44 C43 119.8(2) . . ? C44 C45 C46 121.5(2) . . ? C45 C46 C41 118.72(19) . . ? C45 C46 C46A 120.10(19) . . ? C41 C46 C46A 121.12(17) . . ? C46 C46A C46B 113.6(2) . . ? C46 C46A C46C 110.23(18) . . ? C46B C46A C46C 109.5(2) . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 La1 Si1 N10 -109.40(9) . . . . ? N1 La1 Si1 N10 -44.16(10) . . . . ? N3 La1 Si1 N10 -172.27(9) . . . . ? N4 La1 Si1 N10 116.79(9) . . . . ? C13 La1 Si1 N10 -86.04(9) . . . . ? C16 La1 Si1 N10 170.86(10) . . . . ? C12 La1 Si1 N10 -59.81(9) . . . . ? C11 La1 Si1 N10 -46.16(9) . . . . ? Si2 La1 Si1 N10 -1.84(8) . . . . ? N2 La1 Si1 C2 157.54(9) . . . . ? N10 La1 Si1 C2 -93.06(12) . . . . ? N1 La1 Si1 C2 -137.22(10) . . . . ? N3 La1 Si1 C2 94.67(9) . . . . ? N4 La1 Si1 C2 23.73(9) . . . . ? C13 La1 Si1 C2 -179.10(9) . . . . ? C16 La1 Si1 C2 77.80(10) . . . . ? C12 La1 Si1 C2 -152.87(9) . . . . ? C11 La1 Si1 C2 -139.22(9) . . . . ? Si2 La1 Si1 C2 -94.90(9) . . . . ? N2 La1 Si1 C3 57.40(8) . . . . ? N10 La1 Si1 C3 166.80(11) . . . . ? N1 La1 Si1 C3 122.64(9) . . . . ? N3 La1 Si1 C3 -5.47(8) . . . . ? N4 La1 Si1 C3 -76.41(8) . . . . ? C13 La1 Si1 C3 80.76(8) . . . . ? C16 La1 Si1 C3 -22.34(9) . . . . ? C12 La1 Si1 C3 106.99(8) . . . . ? C11 La1 Si1 C3 120.64(8) . . . . ? Si2 La1 Si1 C3 164.96(8) . . . . ? N2 La1 Si1 C1 -37.32(12) . . . . ? N10 La1 Si1 C1 72.07(14) . . . . ? N1 La1 Si1 C1 27.91(13) . . . . ? N3 La1 Si1 C1 -100.19(12) . . . . ? N4 La1 Si1 C1 -171.14(12) . . . . ? C13 La1 Si1 C1 -13.97(12) . . . . ? C16 La1 Si1 C1 -117.07(13) . . . . ? C12 La1 Si1 C1 12.26(12) . . . . ? C11 La1 Si1 C1 25.91(12) . . . . ? Si2 La1 Si1 C1 70.24(12) . . . . ? N2 La1 N1 C11 68.12(11) . . . . ? N10 La1 N1 C11 -23.90(12) . . . . ? N3 La1 N1 C11 127.01(11) . . . . ? N4 La1 N1 C11 -157.93(10) . . . . ? C13 La1 N1 C11 41.14(11) . . . . ? C16 La1 N1 C11 149.53(11) . . . . ? C12 La1 N1 C11 16.19(10) . . . . ? Si1 La1 N1 C11 -4.30(13) . . . . ? Si2 La1 N1 C11 -34.80(11) . . . . ? N2 La1 N1 C31 -121.72(19) . . . . ? N10 La1 N1 C31 146.25(17) . . . . ? N3 La1 N1 C31 -62.84(18) . . . . ? N4 La1 N1 C31 12.2(2) . . . . ? C13 La1 N1 C31 -148.70(19) . . . . ? C16 La1 N1 C31 -40.31(18) . . . . ? C12 La1 N1 C31 -173.7(2) . . . . ? C11 La1 N1 C31 170.2(2) . . . . ? Si1 La1 N1 C31 165.85(16) . . . . ? Si2 La1 N1 C31 135.36(18) . . . . ? N2 La1 Si2 N10 81.71(10) . . . . ? N1 La1 Si2 N10 155.09(10) . . . . ? N3 La1 Si2 N10 24.78(13) . . . . ? N4 La1 Si2 N10 -65.15(10) . . . . ? C13 La1 Si2 N10 89.24(10) . . . . ? C16 La1 Si2 N10 -73.3(4) . . . . ? C12 La1 Si2 N10 114.28(10) . . . . ? C11 La1 Si2 N10 140.47(10) . . . . ? Si1 La1 Si2 N10 1.97(9) . . . . ? N2 La1 Si2 C5 -118.43(10) . . . . ? N10 La1 Si2 C5 159.86(13) . . . . ? N1 La1 Si2 C5 -45.05(10) . . . . ? N3 La1 Si2 C5 -175.36(12) . . . . ? N4 La1 Si2 C5 94.71(10) . . . . ? C13 La1 Si2 C5 -110.90(10) . . . . ? C16 La1 Si2 C5 86.6(4) . . . . ? C12 La1 Si2 C5 -85.86(10) . . . . ? C11 La1 Si2 C5 -59.67(10) . . . . ? Si1 La1 Si2 C5 161.83(9) . . . . ? N2 La1 Si2 C4 -16.23(13) . . . . ? N10 La1 Si2 C4 -97.94(15) . . . . ? N1 La1 Si2 C4 57.15(13) . . . . ? N3 La1 Si2 C4 -73.16(15) . . . . ? N4 La1 Si2 C4 -163.09(13) . . . . ? C13 La1 Si2 C4 -8.70(13) . . . . ? C16 La1 Si2 C4 -171.2(4) . . . . ? C12 La1 Si2 C4 16.35(13) . . . . ? C11 La1 Si2 C4 42.53(13) . . . . ? Si1 La1 Si2 C4 -95.97(12) . . . . ? N2 La1 Si2 C6 139.36(13) . . . . ? N10 La1 Si2 C6 57.65(16) . . . . ? N1 La1 Si2 C6 -147.26(13) . . . . ? N3 La1 Si2 C6 82.43(16) . . . . ? N4 La1 Si2 C6 -7.50(14) . . . . ? C13 La1 Si2 C6 146.89(14) . . . . ? C16 La1 Si2 C6 -15.6(4) . . . . ? C12 La1 Si2 C6 171.94(14) . . . . ? C11 La1 Si2 C6 -161.88(14) . . . . ? Si1 La1 Si2 C6 59.62(13) . . . . ? N10 La1 N2 C13 40.73(12) . . . . ? N1 La1 N2 C13 -75.83(11) . . . . ? N3 La1 N2 C13 175.06(13) . . . . ? N4 La1 N2 C13 151.22(10) . . . . ? C16 La1 N2 C13 -165.17(12) . . . . ? C12 La1 N2 C13 -23.04(11) . . . . ? C11 La1 N2 C13 -49.61(11) . . . . ? Si1 La1 N2 C13 64.72(11) . . . . ? Si2 La1 N2 C13 17.31(12) . . . . ? N10 La1 N2 C21 -103.19(13) . . . . ? N1 La1 N2 C21 140.25(14) . . . . ? N3 La1 N2 C21 31.13(12) . . . . ? N4 La1 N2 C21 7.30(16) . . . . ? C13 La1 N2 C21 -143.9(2) . . . . ? C16 La1 N2 C21 50.91(13) . . . . ? C12 La1 N2 C21 -166.97(16) . . . . ? C11 La1 N2 C21 166.47(14) . . . . ? Si1 La1 N2 C21 -79.20(13) . . . . ? Si2 La1 N2 C21 -126.61(12) . . . . ? N2 La1 N3 C16 128.69(13) . . . . ? N10 La1 N3 C16 -153.19(11) . . . . ? N1 La1 N3 C16 63.35(12) . . . . ? N4 La1 N3 C16 -69.01(12) . . . . ? C13 La1 N3 C16 130.83(12) . . . . ? C12 La1 N3 C16 113.97(12) . . . . ? C11 La1 N3 C16 85.20(12) . . . . ? Si1 La1 N3 C16 -148.63(11) . . . . ? Si2 La1 N3 C16 -166.50(9) . . . . ? N2 La1 N3 C26 -3.35(12) . . . . ? N10 La1 N3 C26 74.77(14) . . . . ? N1 La1 N3 C26 -68.69(13) . . . . ? N4 La1 N3 C26 158.95(14) . . . . ? C13 La1 N3 C26 -1.21(13) . . . . ? C16 La1 N3 C26 -132.04(19) . . . . ? C12 La1 N3 C26 -18.07(14) . . . . ? C11 La1 N3 C26 -46.84(14) . . . . ? Si1 La1 N3 C26 79.32(13) . . . . ? Si2 La1 N3 C26 61.46(17) . . . . ? N2 La1 N4 C18 85.40(13) . . . . ? N10 La1 N4 C18 -163.03(12) . . . . ? N1 La1 N4 C18 -22.73(15) . . . . ? N3 La1 N4 C18 63.20(12) . . . . ? C13 La1 N4 C18 113.74(15) . . . . ? C16 La1 N4 C18 37.30(12) . . . . ? C12 La1 N4 C18 -147.2(5) . . . . ? C11 La1 N4 C18 -45.18(18) . . . . ? Si1 La1 N4 C18 174.52(12) . . . . ? Si2 La1 N4 C18 -141.81(11) . . . . ? N2 La1 N4 C41 -109.53(16) . . . . ? N10 La1 N4 C41 2.03(16) . . . . ? N1 La1 N4 C41 142.33(15) . . . . ? N3 La1 N4 C41 -131.74(17) . . . . ? C13 La1 N4 C41 -81.2(2) . . . . ? C16 La1 N4 C41 -157.64(17) . . . . ? C12 La1 N4 C41 17.8(6) . . . . ? C11 La1 N4 C41 119.88(17) . . . . ? Si1 La1 N4 C41 -20.42(16) . . . . ? Si2 La1 N4 C41 23.25(17) . . . . ? C2 Si1 N10 Si2 -77.31(13) . . . . ? C3 Si1 N10 Si2 163.25(11) . . . . ? C1 Si1 N10 Si2 45.42(15) . . . . ? La1 Si1 N10 Si2 176.59(16) . . . . ? C2 Si1 N10 La1 106.10(11) . . . . ? C3 Si1 N10 La1 -13.33(12) . . . . ? C1 Si1 N10 La1 -131.17(11) . . . . ? C5 Si2 N10 Si1 162.88(12) . . . . ? C4 Si2 N10 Si1 -76.59(15) . . . . ? C6 Si2 N10 Si1 41.67(15) . . . . ? La1 Si2 N10 Si1 -176.42(17) . . . . ? C5 Si2 N10 La1 -20.71(13) . . . . ? C4 Si2 N10 La1 99.83(13) . . . . ? C6 Si2 N10 La1 -141.91(11) . . . . ? N2 La1 N10 Si1 73.19(9) . . . . ? N1 La1 N10 Si1 148.23(7) . . . . ? N3 La1 N10 Si1 10.17(12) . . . . ? N4 La1 N10 Si1 -63.88(9) . . . . ? C13 La1 N10 Si1 89.86(9) . . . . ? C16 La1 N10 Si1 -16.42(17) . . . . ? C12 La1 N10 Si1 117.65(9) . . . . ? C11 La1 N10 Si1 138.16(8) . . . . ? Si2 La1 N10 Si1 176.53(16) . . . . ? N2 La1 N10 Si2 -103.34(9) . . . . ? N1 La1 N10 Si2 -28.30(11) . . . . ? N3 La1 N10 Si2 -166.35(7) . . . . ? N4 La1 N10 Si2 119.60(9) . . . . ? C13 La1 N10 Si2 -86.67(9) . . . . ? C16 La1 N10 Si2 167.06(9) . . . . ? C12 La1 N10 Si2 -58.87(9) . . . . ? C11 La1 N10 Si2 -38.36(9) . . . . ? Si1 La1 N10 Si2 -176.53(16) . . . . ? C31 N1 C11 C12 153.58(17) . . . . ? La1 N1 C11 C12 -33.62(19) . . . . ? C31 N1 C11 C11A -28.1(2) . . . . ? La1 N1 C11 C11A 144.73(15) . . . . ? C31 N1 C11 La1 -172.81(18) . . . . ? N2 La1 C11 N1 -102.04(11) . . . . ? N10 La1 C11 N1 159.01(11) . . . . ? N3 La1 C11 N1 -58.94(12) . . . . ? N4 La1 C11 N1 40.63(17) . . . . ? C13 La1 C11 N1 -127.50(13) . . . . ? C16 La1 C11 N1 -32.24(12) . . . . ? C12 La1 C11 N1 -151.41(17) . . . . ? Si1 La1 C11 N1 176.89(10) . . . . ? Si2 La1 C11 N1 144.38(11) . . . . ? N2 La1 C11 C12 49.36(11) . . . . ? N10 La1 C11 C12 -49.58(11) . . . . ? N1 La1 C11 C12 151.41(17) . . . . ? N3 La1 C11 C12 92.46(11) . . . . ? N4 La1 C11 C12 -167.97(11) . . . . ? C13 La1 C11 C12 23.91(10) . . . . ? C16 La1 C11 C12 119.17(11) . . . . ? Si1 La1 C11 C12 -31.70(11) . . . . ? Si2 La1 C11 C12 -64.22(10) . . . . ? N2 La1 C11 C11A 168.5(3) . . . . ? N10 La1 C11 C11A 69.6(3) . . . . ? N1 La1 C11 C11A -89.5(3) . . . . ? N3 La1 C11 C11A -148.4(3) . . . . ? N4 La1 C11 C11A -48.8(3) . . . . ? C13 La1 C11 C11A 143.1(3) . . . . ? C16 La1 C11 C11A -121.7(3) . . . . ? C12 La1 C11 C11A 119.1(3) . . . . ? Si1 La1 C11 C11A 87.4(3) . . . . ? Si2 La1 C11 C11A 54.9(3) . . . . ? N1 C11 C12 C13 -28.6(3) . . . . ? C11A C11 C12 C13 152.96(19) . . . . ? La1 C11 C12 C13 -55.79(19) . . . . ? N1 C11 C12 La1 27.18(16) . . . . ? C11A C11 C12 La1 -151.24(15) . . . . ? N2 La1 C12 C11 -115.90(12) . . . . ? N10 La1 C12 C11 128.95(11) . . . . ? N1 La1 C12 C11 -15.49(10) . . . . ? N3 La1 C12 C11 -98.51(11) . . . . ? N4 La1 C12 C11 112.9(5) . . . . ? C13 La1 C12 C11 -137.51(17) . . . . ? C16 La1 C12 C11 -71.86(12) . . . . ? Si1 La1 C12 C11 151.03(10) . . . . ? Si2 La1 C12 C11 107.27(11) . . . . ? N2 La1 C12 C13 21.60(10) . . . . ? N10 La1 C12 C13 -93.54(11) . . . . ? N1 La1 C12 C13 122.02(13) . . . . ? N3 La1 C12 C13 39.00(12) . . . . ? N4 La1 C12 C13 -109.6(5) . . . . ? C16 La1 C12 C13 65.64(12) . . . . ? C11 La1 C12 C13 137.51(17) . . . . ? Si1 La1 C12 C13 -71.46(11) . . . . ? Si2 La1 C12 C13 -115.23(11) . . . . ? C21 N2 C13 C12 -172.02(17) . . . . ? La1 N2 C13 C12 47.01(18) . . . . ? C21 N2 C13 C13A 10.7(3) . . . . ? La1 N2 C13 C13A -130.22(17) . . . . ? C21 N2 C13 La1 141.0(2) . . . . ? C11 C12 C13 N2 20.4(3) . . . . ? La1 C12 C13 N2 -36.85(15) . . . . ? C11 C12 C13 C13A -162.10(18) . . . . ? La1 C12 C13 C13A 140.59(16) . . . . ? C11 C12 C13 La1 57.30(19) . . . . ? N10 La1 C13 N2 -139.34(12) . . . . ? N1 La1 C13 N2 94.78(12) . . . . ? N3 La1 C13 N2 -4.43(12) . . . . ? N4 La1 C13 N2 -52.18(17) . . . . ? C16 La1 C13 N2 15.21(12) . . . . ? C12 La1 C13 N2 139.66(18) . . . . ? C11 La1 C13 N2 116.40(13) . . . . ? Si1 La1 C13 N2 -113.91(11) . . . . ? Si2 La1 C13 N2 -162.98(11) . . . . ? N2 La1 C13 C12 -139.66(18) . . . . ? N10 La1 C13 C12 81.00(11) . . . . ? N1 La1 C13 C12 -44.88(11) . . . . ? N3 La1 C13 C12 -144.09(11) . . . . ? N4 La1 C13 C12 168.16(11) . . . . ? C16 La1 C13 C12 -124.45(11) . . . . ? C11 La1 C13 C12 -23.26(10) . . . . ? Si1 La1 C13 C12 106.43(11) . . . . ? Si2 La1 C13 C12 57.36(10) . . . . ? N2 La1 C13 C13A 102.1(2) . . . . ? N10 La1 C13 C13A -37.2(2) . . . . ? N1 La1 C13 C13A -163.1(2) . . . . ? N3 La1 C13 C13A 97.7(2) . . . . ? N4 La1 C13 C13A 49.9(3) . . . . ? C16 La1 C13 C13A 117.3(2) . . . . ? C12 La1 C13 C13A -118.2(3) . . . . ? C11 La1 C13 C13A -141.5(2) . . . . ? Si1 La1 C13 C13A -11.8(2) . . . . ? Si2 La1 C13 C13A -60.9(2) . . . . ? C26 N3 C16 C17 179.09(19) . . . . ? La1 N3 C16 C17 45.3(2) . . . . ? C26 N3 C16 C16A -0.7(3) . . . . ? La1 N3 C16 C16A -134.4(2) . . . . ? C26 N3 C16 La1 133.78(17) . . . . ? N2 La1 C16 N3 -45.16(12) . . . . ? N10 La1 C16 N3 48.86(19) . . . . ? N1 La1 C16 N3 -117.62(12) . . . . ? N4 La1 C16 N3 101.89(12) . . . . ? C13 La1 C16 N3 -51.77(12) . . . . ? C12 La1 C16 N3 -77.61(13) . . . . ? C11 La1 C16 N3 -104.34(12) . . . . ? Si1 La1 C16 N3 39.86(13) . . . . ? Si2 La1 C16 N3 110.3(4) . . . . ? N2 La1 C16 C17 171.56(13) . . . . ? N10 La1 C16 C17 -94.43(17) . . . . ? N1 La1 C16 C17 99.09(13) . . . . ? N3 La1 C16 C17 -143.29(19) . . . . ? N4 La1 C16 C17 -41.39(12) . . . . ? C13 La1 C16 C17 164.94(12) . . . . ? C12 La1 C16 C17 139.10(12) . . . . ? C11 La1 C16 C17 112.38(12) . . . . ? Si1 La1 C16 C17 -103.42(12) . . . . ? Si2 La1 C16 C17 -33.0(5) . . . . ? N2 La1 C16 C16A 53.0(3) . . . . ? N10 La1 C16 C16A 147.0(2) . . . . ? N1 La1 C16 C16A -19.5(3) . . . . ? N3 La1 C16 C16A 98.1(3) . . . . ? N4 La1 C16 C16A -160.0(3) . . . . ? C13 La1 C16 C16A 46.4(3) . . . . ? C12 La1 C16 C16A 20.5(3) . . . . ? C11 La1 C16 C16A -6.2(3) . . . . ? Si1 La1 C16 C16A 138.0(2) . . . . ? Si2 La1 C16 C16A -151.6(3) . . . . ? N3 C16 C17 C18 21.9(4) . . . . ? C16A C16 C17 C18 -158.3(3) . . . . ? La1 C16 C17 C18 57.6(2) . . . . ? C41 N4 C18 C17 163.77(19) . . . . ? La1 N4 C18 C17 -28.4(2) . . . . ? C41 N4 C18 C18A -16.2(3) . . . . ? La1 N4 C18 C18A 151.65(18) . . . . ? C16 C17 C18 N4 -32.4(4) . . . . ? C16 C17 C18 C18A 147.6(2) . . . . ? C13 N2 C21 C22 55.0(3) . . . . ? La1 N2 C21 C22 -170.86(13) . . . . ? C13 N2 C21 C26 174.38(17) . . . . ? La1 N2 C21 C26 -51.49(17) . . . . ? N2 C21 C22 C23 178.52(18) . . . . ? C26 C21 C22 C23 60.8(2) . . . . ? C21 C22 C23 C24 -54.7(3) . . . . ? C22 C23 C24 C25 51.5(3) . . . . ? C23 C24 C25 C26 -53.8(3) . . . . ? C16 N3 C26 C25 91.3(2) . . . . ? La1 N3 C26 C25 -144.69(14) . . . . ? C16 N3 C26 C21 -144.74(17) . . . . ? La1 N3 C26 C21 -20.69(19) . . . . ? C24 C25 C26 N3 -174.92(17) . . . . ? C24 C25 C26 C21 61.0(2) . . . . ? N2 C21 C26 N3 42.25(19) . . . . ? C22 C21 C26 N3 167.58(15) . . . . ? N2 C21 C26 C25 169.54(15) . . . . ? C22 C21 C26 C25 -65.1(2) . . . . ? C11 N1 C31 C36 122.1(2) . . . . ? La1 N1 C31 C36 -46.9(3) . . . . ? C11 N1 C31 C32 -61.7(2) . . . . ? La1 N1 C31 C32 129.24(18) . . . . ? C36 C31 C32 C33 -3.8(3) . . . . ? N1 C31 C32 C33 -180.0(2) . . . . ? C36 C31 C32 C32A 173.1(2) . . . . ? N1 C31 C32 C32A -3.1(3) . . . . ? C33 C32 C32A C32B -53.3(3) . . . . ? C31 C32 C32A C32B 129.8(2) . . . . ? C33 C32 C32A C32C 69.7(3) . . . . ? C31 C32 C32A C32C -107.1(2) . . . . ? C31 C32 C33 C34 1.4(4) . . . . ? C32A C32 C33 C34 -175.6(3) . . . . ? C32 C33 C34 C35 1.4(4) . . . . ? C33 C34 C35 C36 -1.9(4) . . . . ? C34 C35 C36 C31 -0.4(4) . . . . ? C34 C35 C36 C36A -176.7(3) . . . . ? C32 C31 C36 C35 3.3(3) . . . . ? N1 C31 C36 C35 179.4(2) . . . . ? C32 C31 C36 C36A 179.5(2) . . . . ? N1 C31 C36 C36A -4.4(3) . . . . ? C35 C36 C36A C36B -41.8(3) . . . . ? C31 C36 C36A C36B 142.0(2) . . . . ? C35 C36 C36A C36C 83.2(3) . . . . ? C31 C36 C36A C36C -93.0(3) . . . . ? C18 N4 C41 C46 -93.7(2) . . . . ? La1 N4 C41 C46 102.94(18) . . . . ? C18 N4 C41 C42 89.3(2) . . . . ? La1 N4 C41 C42 -74.0(2) . . . . ? C46 C41 C42 C43 -0.9(3) . . . . ? N4 C41 C42 C43 176.03(17) . . . . ? C46 C41 C42 C42A 179.83(19) . . . . ? N4 C41 C42 C42A -3.2(3) . . . . ? C43 C42 C42A C42B -59.9(3) . . . . ? C41 C42 C42A C42B 119.4(2) . . . . ? C43 C42 C42A C42C 62.3(3) . . . . ? C41 C42 C42A C42C -118.4(3) . . . . ? C41 C42 C43 C44 0.1(3) . . . . ? C42A C42 C43 C44 179.4(2) . . . . ? C42 C43 C44 C45 0.4(3) . . . . ? C43 C44 C45 C46 -0.3(3) . . . . ? C44 C45 C46 C41 -0.5(3) . . . . ? C44 C45 C46 C46A 176.9(2) . . . . ? C42 C41 C46 C45 1.1(3) . . . . ? N4 C41 C46 C45 -175.97(16) . . . . ? C42 C41 C46 C46A -176.27(18) . . . . ? N4 C41 C46 C46A 6.7(3) . . . . ? C45 C46 C46A C46B 37.7(3) . . . . ? C41 C46 C46A C46B -145.01(19) . . . . ? C45 C46 C46A C46C -85.6(3) . . . . ? C41 C46 C46A C46C 91.7(2) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.504 _refine_diff_density_min -0.661 _refine_diff_density_rms 0.078