# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global data_n2o _audit_creation_method XDCIF #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C72 H100 N2 O2 Si2, C6 H6' _chemical_formula_sum 'C78 H106 N2 O2 Si2' _chemical_formula_weight 1159.83 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'Invariom modelling (Acta Cryst. A61, 314--320)' H H 0.0000 0.0000 'Invariom modelling (Acta Cryst. A61, 314--320)' N N 0.0311 0.0180 'Invariom modelling (Acta Cryst. A61, 314--320)' O O 0.0492 0.0332 'Invariom modelling (Acta Cryst. A61, 314--320)' Si Si 0.2541 0.3302 'Invariom modelling (Acta Cryst. A61, 314--320)' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _space_group_symop_operation_xyz +X,+Y,+Z 1/2-X,1/2+Y,1/2-Z -X,-Y,-Z 1/2+X,1/2-Y,1/2+Z _cell_length_a 13.2600(2) _cell_length_b 22.6118(4) _cell_length_c 23.3990(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.582(1) _cell_angle_gamma 90.00 _cell_volume 7015.4(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9913 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description brick _exptl_crystal_colour yellow _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.098 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2528 #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.797 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6815 _exptl_absorpt_correction_T_max 0.7536 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2009)' #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _exptl_special_details ; Data were collected with a SMART6000 CCD detector. ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator 'INCOATEC multilayer optics' _diffrn_measurement_device_type 'Bruker SMART 6000' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean 0 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 161632 _diffrn_reflns_av_R_equivalents 0.0313 _diffrn_reflns_av_sigmaI/netI 0.0145 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.717 _diffrn_reflns_theta_max 72.21 _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 72.21 _diffrn_measured_fraction_theta_full 0.987 _cell_measurement_theta_max 72.00 _cell_measurement_theta_min 2.717 #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Apex2 (Bruker AXS, 2008)' _computing_cell_refinement 'Apex2 (Bruker AXS, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_aspherical_atom_model 'Invariomtool (Huebschle et al, 2007)' _computing_structure_refinement 'Koritsanszky et al, (2003)' _computing_molecular_graphics 'MolecoolQt (Huebschle et al, 2011)' _computing_publication_material 'enCIFer 1.3, CCDC, 2008' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_ls_structure_factor_coef F _reflns_number_total 13733 _reflns_number_gt 12958 _refine_ls_matrix_type full _reflns_threshold_expression F>3(\s)F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; calc w1 = 1/[s^2^(Fo)] ; _refine_ls_extinction_method none _refine_ls_number_reflns 12378 _refine_ls_number_parameters 685 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0464 _refine_ls_R_factor_gt 0.0391 _refine_ls_wR_factor_ref 0.0419 _refine_ls_goodness_of_fit_ref 5.4153 _refine_ls_shift/su_max 0 _refine_ls_wr_factor_obs 0 _refine_diff_density_max 0.398 _refine_diff_density_min -0.442 _refine_diff_density_rms 0.046 _refine_ls_hydrogen_treatment constr #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy SI(2) 0.85435(2) 0.58260(1) 0.23916(2) 0.028 1 SI(1) 1.04186(2) 0.58405(1) 0.21897(1) 0.024 1 O(2A) 0.77214 0.62173 0.20441 0.039 0.04 O(1A) 0.80366 0.53794 0.28443 0.041 0.04 O(1) 1.08993(8) 0.59616(4) 0.15646(5) 0.038 0.96 O(2) 1.12906(7) 0.57325(4) 0.26728(5) 0.037 0.96 N(1) 0.94418(7) 0.53411(4) 0.20903(4) 0.023 1 N(2) 0.95647(7) 0.63280(4) 0.24890(4) 0.023 1 C(1) 0.97261(8) 0.68405(5) 0.28220(5) 0.023 1 C(2) 1.03232(8) 0.73112(5) 0.26102(5) 0.024 1 C(7) 0.8168(1) 0.7264(1) 0.1309(1) 0.06 1 C(6) 0.89162(9) 0.75896(6) 0.16822(6) 0.03 1 C(5) 1.00186(8) 0.74449(5) 0.15616(6) 0.026 1 C(8) 0.8747(1) 0.8253(1) 0.1660(1) 0.063 1 C(9) 1.03742(9) 0.74706(5) 0.10007(6) 0.029 1 C(10) 1.13874(9) 0.73796(5) 0.08748(6) 0.028 1 C(12) 1.2336(1) 0.6859(1) 0.0097(1) 0.046 1 C(11) 1.1757(1) 0.7412(1) 0.0264(1) 0.036 1 C(13) 1.2407(2) 0.7959(1) 0.0172(1) 0.065 1 C(14) 1.20589(8) 0.72731(5) 0.13278(6) 0.027 1 C(15) 1.17367(8) 0.72431(5) 0.18962(5) 0.025 1 C(16) 1.25141(8) 0.71488(5) 0.23712(6) 0.027 1 C(17) 1.3275(1) 0.6661(1) 0.2239(1) 0.037 1 C(18) 1.3080(1) 0.7726(1) 0.2497(1) 0.044 1 C(19) 1.05110(9) 0.78069(5) 0.29476(6) 0.028 1 C(39) 0.85446(8) 0.47413(5) 0.13677(5) 0.023 1 C(38) 0.93466(8) 0.48194(5) 0.17624(5) 0.02 1 C(37) 1.0584(1) 0.5477(1) 0.4188(1) 0.044 1 C(36) 1.0120(1) 0.6299(1) 0.4857(1) 0.053 1 C(35) 1.0055(1) 0.6076(1) 0.4239(1) 0.034 1 C(34) 0.89635(9) 0.60614(5) 0.40359(6) 0.03 1 C(33) 0.8293(1) 0.5656(1) 0.4280(1) 0.036 1 C(20) 1.0122(1) 0.7857(1) 0.3496(1) 0.03 1 C(22) 0.92928(9) 0.69075(5) 0.33677(5) 0.025 1 C(21) 0.95054(9) 0.74082(5) 0.36966(6) 0.029 1 C(24) 0.75649(9) 0.64602(5) 0.34693(6) 0.03 1 C(23) 0.85996(9) 0.64585(5) 0.36199(5) 0.026 1 C(49) 0.71091(9) 0.59638(6) 0.06185(6) 0.029 1 C(48) 0.8710(1) 0.5238(1) -0.0104(1) 0.046 1 C(47) 0.9294(1) 0.6192(1) 0.0321(1) 0.051 1 C(46) 0.88746(9) 0.55831(6) 0.04509(6) 0.03 1 C(45) 0.79001(8) 0.55926(5) 0.07892(5) 0.025 1 C(44) 0.6074(1) 0.4185(1) 0.1732(1) 0.048 1 C(43) 0.6017(1) 0.4964(1) 0.2493(1) 0.042 1 C(42) 0.66168(9) 0.47228(6) 0.19877(6) 0.033 1 C(41) 0.68163(8) 0.51771(5) 0.15232(5) 0.026 1 C(40) 0.77510(8) 0.51958(5) 0.12442(5) 0.023 1 C(25) 0.7150(1) 0.6921(1) 0.3052(1) 0.034 1 C(26) 0.6913(1) 0.7500(1) 0.3368(1) 0.047 1 C(27) 0.6214(1) 0.6724(1) 0.2713(1) 0.045 1 C(28) 0.6928(1) 0.6051(1) 0.3727(1) 0.037 1 C(29) 0.7279(1) 0.5643(1) 0.4128(1) 0.039 1 C(4) 1.07026(8) 0.73190(5) 0.20114(5) 0.024 1 C(50) 0.61695(9) 0.59438(6) 0.08831(6) 0.029 1 C(51) 0.52955(9) 0.63206(7) 0.06681(6) 0.037 1 C(53) 0.5459(1) 0.6972(1) 0.0796(1) 0.07 1 C(52) 0.5089(2) 0.6215(2) 0.0036(1) 0.103 1 C(54) 0.60431(9) 0.55547(6) 0.13373(6) 0.029 1 C(55) 0.84842(9) 0.42213(5) 0.10475(5) 0.026 1 C(56) 0.91962(9) 0.37741(5) 0.11014(5) 0.026 1 C(57) 0.99736(9) 0.38439(5) 0.14970(5) 0.025 1 C(58) 1.00541(8) 0.43518(5) 0.18300(5) 0.022 1 C(59) 1.08423(8) 0.43649(5) 0.22889(5) 0.022 1 C(60) 1.18620(9) 0.44773(5) 0.21651(5) 0.024 1 C(61) 1.22240(9) 0.45625(5) 0.15537(5) 0.026 1 C(62) 1.2974(1) 0.5070(1) 0.1486(1) 0.037 1 C(63) 1.2707(1) 0.3989(1) 0.1340(1) 0.038 1 C(64) 1.25638(9) 0.44825(5) 0.26155(6) 0.029 1 C(65) 1.22818(9) 0.43744(6) 0.31805(6) 0.03 1 C(69) 1.12781(9) 0.42372(5) 0.32880(6) 0.028 1 C(70) 1.05540(9) 0.42260(5) 0.28519(5) 0.025 1 C(71) 0.94826(9) 0.40277(6) 0.29861(6) 0.03 1 C(72) 0.9000(1) 0.4375(1) 0.3463(1) 0.05 1 C(73) 0.9466(1) 0.3369(1) 0.3116(1) 0.061 1 C(31A) 0.58332 0.55752 0.47813 0.057 0.65 C(32A) 0.68981 0.46654 0.45917 0.075 0.65 C(30A) 0.64698 0.52212 0.43462 0.044 0.65 C(30B) 0.66652 0.51941 0.44798 0.046 0.35 C(31B) 0.71712 0.4779 0.48793 0.054 0.35 C(32B) 0.6189 0.47889 0.4029 0.047 0.35 C(66A) 1.30482 0.43824 0.36679 0.029 0.82 C(67A) 1.38756 0.39243 0.35829 0.037 0.82 C(68A) 1.34875 0.5008 0.37183 0.037 0.82 C(66B) 1.30959 0.45862 0.3609 0.029 0.18 C(67B) 1.39393 0.4133 0.3566 0.053 0.18 C(68B) 1.35082 0.52181 0.35994 0.052 0.18 C(100) 0.5577(2) 0.3037(1) 0.5803(1) 0.048 0.77 C(200) 0.6163(2) 0.3452(1) 0.6096(1) 0.048 0.77 C(600) 0.6030(2) 0.2551(1) 0.5559(1) 0.045 0.77 C(500) 0.7057(2) 0.2471(1) 0.5615(1) 0.044 0.77 C(400) 0.7642(2) 0.2883(1) 0.5915(1) 0.047 0.77 C(300) 0.7187(2) 0.3373(1) 0.6155(1) 0.044 0.77 C(401) 0.7645(6) 0.2836(3) 0.5516(4) 0.052 0.23 C(301) 0.7153(6) 0.2674(3) 0.6001(4) 0.054 0.23 C(101) 0.5603(6) 0.3109(4) 0.5608(3) 0.046 0.23 C(201) 0.6090(6) 0.2785(4) 0.6050(4) 0.061 0.23 C(601) 0.6100(6) 0.3240(4) 0.5130(4) 0.056 0.23 C(501) 0.7114(6) 0.3114(4) 0.5076(4) 0.059 0.23 H(2A) 0.71457 0.60194 0.18818 0.047 0.04 H(1A) 0.75376 0.552 0.31057 0.049 0.04 H(1) 1.12755 0.63197 0.15181 0.0456 0.96 H(2) 1.16779 0.53766 0.26312 0.0444 0.96 H(7A) 0.8247 0.7411 0.0867 0.0902 1 H(7B) 0.7403 0.7353 0.1452 0.0902 1 H(7C) 0.8317 0.6790 0.1334 0.0902 1 H(6) 0.87730 0.74487 0.21233 0.0360 1 H(8A) 0.8877 0.8411 0.1227 0.0949 1 H(8B) 0.9271 0.8471 0.1955 0.0949 1 H(8C) 0.7974 0.8353 0.1783 0.0949 1 H(9) 0.98478 0.75645 0.06556 0.0346 1 H(12A) 1.2572 0.6895 -0.0348 0.0687 1 H(12B) 1.1849 0.6474 0.0145 0.0687 1 H(12C) 1.2999 0.6812 0.0372 0.0687 1 H(11) 1.1096 0.7447 -0.0018 0.0434 1 H(13A) 1.2634 0.7983 -0.0275 0.0970 1 H(13B) 1.3078 0.7933 0.0445 0.0970 1 H(13C) 1.1974 0.8352 0.0281 0.0970 1 H(14) 1.28508 0.72134 0.12380 0.0328 1 H(16) 1.21099 0.7022 0.27568 0.0327 1 H(17A) 1.3735 0.6794 0.1877 0.0561 1 H(17B) 1.2872 0.6254 0.2134 0.0561 1 H(17C) 1.3759 0.6586 0.2612 0.0561 1 H(18A) 1.3601 0.7660 0.2855 0.0655 1 H(18B) 1.2539 0.8072 0.2603 0.0655 1 H(18C) 1.3502 0.7858 0.2119 0.0655 1 H(19) 1.09691 0.81623 0.27798 0.0341 1 H(37A) 1.0206 0.5154 0.4459 0.0658 1 H(37B) 1.1370 0.5520 0.4324 0.0658 1 H(37C) 1.0550 0.5330 0.3744 0.0658 1 H(36A) 0.9767 0.6734 0.4885 0.0795 1 H(36B) 1.0910 0.6332 0.4989 0.0795 1 H(36C) 0.9730 0.5991 0.5137 0.0795 1 H(35) 1.0460 0.6390 0.3970 0.0411 1 H(33) 0.8573 0.5347 0.4598 0.0429 1 H(20) 1.0295 0.8238 0.3760 0.0362 1 H(21) 0.9185 0.7448 0.4119 0.0347 1 H(49) 0.72273 0.62716 0.0272 0.0348 1 H(48A) 0.8073 0.5427 -0.0340 0.0694 1 H(48B) 0.8551 0.4777 -0.0002 0.0694 1 H(48C) 0.9387 0.5263 -0.0364 0.0694 1 H(47A) 0.9984 0.6149 0.0075 0.0757 1 H(47B) 0.9460 0.6422 0.0722 0.0757 1 H(47C) 0.8739 0.6445 0.0075 0.0757 1 H(46) 0.9441 0.5347 0.0706 0.0358 1 H(44A) 0.5335 0.4319 0.1569 0.0723 1 H(44B) 0.5980 0.3848 0.2062 0.0723 1 H(44C) 0.6520 0.4004 0.1384 0.0723 1 H(43A) 0.6416 0.5342 0.2679 0.0626 1 H(43B) 0.5936 0.4620 0.2816 0.0626 1 H(43C) 0.5272 0.5105 0.2345 0.0626 1 H(42) 0.7349 0.4573 0.2154 0.0391 1 H(25) 0.7743 0.7017 0.2744 0.0412 1 H(26A) 0.7598 0.7663 0.3579 0.0698 1 H(26B) 0.6337 0.7419 0.3688 0.0698 1 H(26C) 0.6640 0.7830 0.3064 0.0698 1 H(27A) 0.6010 0.7063 0.2401 0.0674 1 H(27B) 0.5588 0.6656 0.3005 0.0674 1 H(27C) 0.6376 0.6311 0.2491 0.0674 1 H(28) 0.6135 0.6050 0.3613 0.0441 1 H(51) 0.4624 0.6179 0.0900 0.0443 1 H(53A) 0.6124 0.7130 0.0570 0.1046 1 H(53B) 0.5572 0.7030 0.1255 0.1047 1 H(53C) 0.4800 0.7224 0.0656 0.1046 1 H(52A) 0.4424 0.6465 -0.0099 0.154 1 H(52B) 0.4954 0.5744 -0.0032 0.154 1 H(52C) 0.5737 0.6355 -0.0214 0.154 1 H(54) 0.53256 0.55420 0.15523 0.0351 1 H(55) 0.78652 0.41651 0.07476 0.0311 1 H(56) 0.91471 0.33796 0.08408 0.0313 1 H(57) 1.05276 0.34970 0.15473 0.0295 1 H(61) 1.15619 0.46554 0.12835 0.0311 1 H(62A) 1.3661 0.4973 0.1729 0.0556 1 H(62B) 1.2640 0.5479 0.1644 0.0556 1 H(62C) 1.3157 0.5122 0.1035 0.0556 1 H(63A) 1.2950 0.4047 0.0899 0.0569 1 H(63B) 1.2157 0.3630 0.1360 0.0569 1 H(63C) 1.3359 0.3880 0.1609 0.0569 1 H(64) 1.33460 0.45733 0.25247 0.0344 1 H(69) 1.1054 0.4140 0.3721 0.0341 1 H(71) 0.9023 0.4097 0.2600 0.0354 1 H(72A) 0.9046 0.4847 0.3370 0.0756 1 H(72B) 0.9396 0.4282 0.3864 0.0756 1 H(72C) 0.8210 0.4246 0.3501 0.0756 1 H(73A) 0.8690 0.3225 0.3184 0.0913 1 H(73B) 0.9914 0.3284 0.3501 0.0913 1 H(73C) 0.9784 0.3125 0.2758 0.0913 1 H(611) 0.54692 0.59468 0.45646 0.085 0.65 H(612) 0.63237 0.57409 0.51228 0.085 0.65 H(613) 0.5259 0.5287 0.49627 0.085 0.65 H(617) 0.62854 0.43653 0.47017 0.112 0.65 H(618) 0.73381 0.47696 0.49754 0.112 0.65 H(619) 0.7384 0.44548 0.42779 0.112 0.65 H(30A) 0.59791 0.51017 0.39857 0.053 0.65 H(30B) 0.60676 0.54284 0.47058 0.056 0.35 H(614) 0.7765 0.45465 0.46507 0.081 0.35 H(615) 0.66201 0.44561 0.50266 0.081 0.35 H(616) 0.74864 0.50251 0.52405 0.081 0.35 H(621) 0.57695 0.50549 0.37184 0.07 0.35 H(620) 0.56771 0.44792 0.42355 0.07 0.35 H(622) 0.67804 0.45433 0.38112 0.07 0.35 H(66A) 1.26554 0.4279 0.40655 0.035 0.82 H(623) 1.42989 0.40317 0.3199 0.056 0.82 H(624) 1.3537 0.34868 0.35359 0.056 0.82 H(625) 1.43837 0.39262 0.39527 0.056 0.82 H(629) 1.38774 0.51207 0.33244 0.055 0.82 H(630) 1.40191 0.50249 0.4077 0.055 0.82 H(631) 1.28784 0.53234 0.37891 0.055 0.82 H(66B) 1.2747 0.45629 0.4066 0.035 0.18 H(626) 1.35633 0.37037 0.35604 0.079 0.18 H(627) 1.44559 0.4172 0.39301 0.079 0.18 H(628) 1.43441 0.41747 0.31642 0.079 0.18 H(632) 1.39287 0.52881 0.32066 0.078 0.18 H(633) 1.39988 0.53037 0.39491 0.078 0.18 H(634) 1.28827 0.55311 0.36173 0.078 0.18 H(501) 0.4770 0.3098 0.5768 0.057 0.77 H(502) 0.5809 0.3837 0.6280 0.058 0.77 H(506) 0.5577 0.2229 0.5326 0.054 0.77 H(505) 0.7412 0.2088 0.5424 0.053 0.77 H(504) 0.8448 0.2819 0.5961 0.057 0.77 H(503) 0.7638 0.3694 0.6387 0.053 0.77 H(604) 0.8445 0.2756 0.5477 0.062 0.23 H(603) 0.7565 0.2451 0.6340 0.065 0.23 H(601) 0.4888 0.3228 0.5635 0.055 0.23 H(602) 0.5677 0.2646 0.6421 0.074 0.23 H(606) 0.5705 0.3458 0.4783 0.068 0.23 H(605) 0.7503 0.3231 0.4688 0.071 0.23 #DUM0 0 0 0 0 0 #DUM1 0.99604 0.75033 0.3251 0 0 #DUM2 0.92425 0.41407 0.13431 0 0 #DUM3 0.6334 0.29836 0.58389 0 0 #DUM4 0.64873 0.30917 0.59259 0 0 #DUM5 0.64497 0.28458 0.57769 0 0 #DUM6 0.67364 0.28275 0.57924 0 0 #DUM7 0.68929 0.29382 0.58708 0 0 #DUM8 0.67731 0.30733 0.59378 0 0 #DUM9 0.6883 0.292 0.55327 0 0 #DUM10 0.67155 0.28683 0.56914 0 0 #DUM11 0.63178 0.29676 0.55877 0 0 #DUM12 0.64719 0.29161 0.57031 0 0 #DUM13 0.64917 0.3032 0.54449 0 0 #DUM14 0.67541 0.29981 0.54348 0 0 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 SI(2) 0.0204(2) 0.0266(2) 0.0369(2) -0.0056(1) 0.0050(1) 0.0001(1) SI(1) 0.0204(1) 0.0198(1) 0.0322(2) -0.0043(1) 0.0032(1) 0.0005(1) O(2A) 0.0306 0.031 0.0568 -0.0116 -0.0082 0.0068 O(1A) 0.0419 0.0301 0.0502 -0.0064 0.0192 -0.0053 O(1) 0.0400(5) 0.0284(5) 0.0458(6) -0.0064(4) 0.0187(4) -0.0041(4) O(2) 0.0281(5) 0.0293(5) 0.0534(7) -0.0111(4) -0.0084(4) 0.0055(4) N(1) 0.0200(5) 0.0198(5) 0.0279(6) -0.0023(4) 0.0033(4) 0.0011(4) N(2) 0.0194(4) 0.0195(5) 0.0315(6) -0.0030(4) 0.0020(4) 0.0007(4) C(1) 0.0188(5) 0.0192(5) 0.0301(7) -0.0024(4) 0.0045(4) 0.0010(4) C(2) 0.0188(5) 0.0210(5) 0.0327(7) -0.0027(4) 0.0043(4) -0.0006(4) C(7) 0.0179(6) 0.0858(13) 0.0765(13) -0.0338(10) 0.0021(7) -0.0005(7) C(6) 0.0167(5) 0.0331(6) 0.0404(8) -0.0008(5) 0.0038(5) 0.0024(5) C(5) 0.0151(5) 0.0278(6) 0.0349(7) -0.0012(5) 0.0031(4) 0.0005(4) C(8) 0.0270(7) 0.0373(8) 0.1260(18) -0.0012(9) 0.0227(9) 0.0078(6) C(9) 0.0173(5) 0.0361(6) 0.0330(7) 0.0000(5) 0.0016(5) 0.0021(5) C(10) 0.0173(5) 0.0357(6) 0.0322(7) 0.0001(5) 0.0024(5) 0.0017(5) C(12) 0.0339(7) 0.0667(10) 0.0369(9) -0.0094(7) 0.0040(6) 0.0099(7) C(11) 0.0240(6) 0.0518(8) 0.0326(8) 0.0015(6) 0.0035(5) 0.0031(6) C(13) 0.088(1) 0.061(1) 0.045(1) 0.006(1) 0.024(1) -0.020(1) C(14) 0.0156(5) 0.0342(6) 0.0324(7) 0.0004(5) 0.0041(4) 0.0007(4) C(15) 0.0165(5) 0.0255(5) 0.0318(7) -0.0005(4) 0.0015(4) -0.0005(4) C(16) 0.0185(5) 0.0290(6) 0.0343(7) -0.0016(5) -0.0005(4) -0.0003(5) C(17) 0.0231(6) 0.0413(7) 0.0477(9) -0.0056(6) -0.0062(5) 0.0070(5) C(18) 0.0317(7) 0.0382(8) 0.0608(11) -0.0054(6) -0.0125(6) -0.0065(6) C(19) 0.0264(6) 0.0227(6) 0.0361(8) -0.0046(5) 0.0043(5) -0.0036(5) C(39) 0.0172(5) 0.0224(5) 0.0281(7) 0.0003(4) 0.0006(4) 0.0015(4) C(38) 0.0164(5) 0.0187(5) 0.0261(6) -0.0010(4) 0.0015(4) 0.0014(4) C(37) 0.0341(7) 0.0391(8) 0.0584(10) 0.0025(6) 0.0039(6) 0.0093(6) C(36) 0.053(1) 0.056(1) 0.050(1) -0.0090(10) -0.0110(10) 0.0120(10) C(35) 0.0318(7) 0.0313(7) 0.0396(8) 0.0035(5) 0.0008(5) 0.0043(5) C(34) 0.0272(6) 0.0271(6) 0.0348(8) 0.0018(5) 0.0081(5) 0.0034(5) C(33) 0.0342(7) 0.0324(7) 0.0408(8) 0.0053(5) 0.0155(6) 0.0037(5) C(20) 0.0321(6) 0.0236(6) 0.0350(8) -0.0076(5) 0.0034(5) -0.0018(5) C(22) 0.0227(5) 0.0213(5) 0.0309(7) -0.0022(4) 0.0053(4) 0.0013(4) C(21) 0.0304(6) 0.0248(6) 0.0317(7) -0.0049(5) 0.0061(5) 0.0021(5) C(24) 0.0225(6) 0.0285(6) 0.0382(8) -0.0028(5) 0.0082(5) 0.0024(5) C(23) 0.0231(6) 0.0238(6) 0.0323(7) -0.0016(4) 0.0074(5) 0.0026(4) C(49) 0.0191(6) 0.0365(7) 0.0315(7) 0.0056(5) 0.0035(5) 0.0091(5) C(48) 0.0367(7) 0.0714(11) 0.0307(8) -0.0022(7) 0.0053(6) 0.0200(7) C(47) 0.0335(7) 0.0459(9) 0.0725(12) 0.0173(7) 0.0272(7) 0.0090(6) C(46) 0.0211(6) 0.0378(7) 0.0308(7) 0.0060(5) 0.0069(5) 0.0099(5) C(45) 0.0165(5) 0.0302(6) 0.0286(7) 0.0020(4) 0.0032(4) 0.0060(4) C(44) 0.0448(8) 0.0349(7) 0.0650(11) -0.0012(7) 0.0143(7) -0.0136(6) C(43) 0.0387(7) 0.0426(8) 0.0443(9) 0.0075(6) 0.0150(6) -0.0030(6) C(42) 0.0246(6) 0.0308(6) 0.0425(8) 0.0052(5) 0.0076(5) -0.0029(5) C(41) 0.0176(5) 0.0278(6) 0.0324(7) 0.0013(5) 0.0029(4) -0.0005(4) C(40) 0.0158(5) 0.0241(5) 0.0291(7) 0.0008(4) 0.0015(4) 0.0021(4) C(25) 0.0249(6) 0.0324(7) 0.0458(9) -0.0038(5) 0.0026(5) 0.0063(5) C(26) 0.0402(8) 0.0352(7) 0.0643(11) -0.0084(6) -0.0011(7) 0.0123(6) C(27) 0.0300(7) 0.0427(8) 0.0619(11) -0.0042(7) -0.0056(6) 0.0065(6) C(28) 0.0225(6) 0.0384(7) 0.0496(9) -0.0046(6) 0.0146(5) 0.0000(5) C(29) 0.0328(7) 0.0367(7) 0.0471(9) 0.0000(6) 0.0221(6) 0.0015(6) C(4) 0.0166(5) 0.0225(5) 0.0321(7) -0.0014(4) 0.0034(4) -0.0006(4) C(50) 0.0170(5) 0.0361(7) 0.0344(7) 0.0008(5) 0.0022(5) 0.0065(5) C(51) 0.0203(6) 0.0504(8) 0.0400(8) 0.0038(6) 0.0012(5) 0.0127(5) C(53) 0.0322(8) 0.0473(10) 0.130(2) 0.0207(10) -0.0112(9) 0.0130(7) C(52) 0.0620(10) 0.196(3) 0.0490(10) -0.0210(10) -0.0190(10) 0.083(2) C(54) 0.0153(5) 0.0351(6) 0.0375(8) 0.0004(5) 0.0050(5) 0.0025(5) C(55) 0.0230(6) 0.0242(6) 0.0306(7) -0.0030(4) -0.0028(4) 0.0003(4) C(56) 0.0266(6) 0.0207(5) 0.0308(7) -0.0042(4) -0.0016(5) 0.0009(4) C(57) 0.0240(6) 0.0199(5) 0.0300(7) -0.0021(4) 0.0002(4) 0.0036(4) C(58) 0.0182(5) 0.0200(5) 0.0268(7) 0.0000(4) 0.0013(4) 0.0025(4) C(59) 0.0176(5) 0.0233(5) 0.0265(7) -0.0006(4) 0.0020(4) 0.0033(4) C(60) 0.0188(5) 0.0267(6) 0.0272(7) -0.0005(4) 0.0021(4) 0.0025(4) C(61) 0.0206(5) 0.0288(6) 0.0284(7) 0.0002(5) 0.0036(4) 0.0024(5) C(62) 0.0293(7) 0.0396(7) 0.0425(9) -0.0009(6) 0.0105(5) -0.0057(6) C(63) 0.0424(8) 0.0360(7) 0.0356(8) 0.0003(5) 0.0109(6) 0.0119(6) C(64) 0.0179(5) 0.0373(6) 0.0308(7) -0.0022(5) 0.0006(4) 0.0035(5) C(65) 0.0211(6) 0.0389(7) 0.0295(7) -0.0026(5) -0.0003(5) 0.0055(5) C(69) 0.0235(6) 0.0359(6) 0.0259(7) -0.0002(5) 0.0016(4) 0.0048(5) C(70) 0.0198(5) 0.0290(6) 0.0275(7) 0.0004(4) 0.0025(4) 0.0029(4) C(71) 0.0219(6) 0.0364(7) 0.0302(7) 0.0013(5) 0.0049(5) 0.0005(5) C(72) 0.0316(7) 0.0647(10) 0.0553(11) -0.0157(8) 0.0190(7) -0.0046(7) C(73) 0.0322(8) 0.0375(8) 0.1131(17) 0.0069(8) 0.0158(9) -0.0037(6) C(31A) 0.0388 0.0889 0.0435 0.0203 0.022 0.0195 C(32A) 0.0605 0.0627 0.1022 0.0003 0.0458 -0.0117 C(30A) 0.0329 0.0609 0.0389 0.0024 0.0101 -0.0062 C(30B) 0.029 0.0584 0.052 0.0273 0.0227 0.0062 C(31B) 0.046 0.0451 0.0723 0.0111 0.0252 -0.0013 C(32B) 0.0408 0.0312 0.068 -0.002 0.0307 -0.011 C(66A) 0.0281 0.0287 0.0313 0.0026 -0.0016 0.0039 C(67A) 0.0321 0.0405 0.0395 0.0003 -0.0068 0.0124 C(68A) 0.0348 0.0356 0.0395 -0.0028 -0.0054 0.0025 C(66B) 0.0233 0.0331 0.0318 0.0062 0.0079 0.0072 C(67B) 0.0566 0.0557 0.0451 -0.0029 -0.0068 0.0049 C(68B) 0.0441 0.054 0.0582 -0.0012 -0.0186 -0.0118 C(100) 0.0294 0.0522 0.061 -0.0171 0.0026 0.0009 C(200) 0.0386 0.0454 0.0612 -0.0191 0.0059 -0.0042 C(600) 0.0384 0.0455 0.0502 -0.0154 -0.0036 -0.0024 C(500) 0.0406 0.036 0.0555 -0.0034 -0.0023 0.0058 C(400) 0.0323 0.0378 0.0711 0.0082 -0.0119 -0.0025 C(300) 0.0427 0.0373 0.0518 0.0014 -0.011 -0.0107 C(401) 0.0432 0.0502 0.0626 -0.0044 -0.0065 -0.0014 C(301) 0.0515 0.042 0.0684 0.0014 -0.0206 0.0048 C(101) 0.0443 0.0632 0.0291 0.0073 0 -0.0151 C(201) 0.0541 0.0645 0.0654 0.0156 0.0136 0.0032 C(601) 0.0541 0.0665 0.0482 0.0123 -0.0131 -0.0078 C(501) 0.0507 0.0759 0.0513 -0.0015 0.0046 -0.0115 #----------------------------------------------------------------------------# # MULTIPOLE PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_local_axes_label _atom_local_axes_atom0 _atom_local_axes_ax1 _atom_local_axes_atom1 _atom_local_axes_atom2 _atom_local_axes_ax2 SI(2) O(1A) Z SI(2) O(2A) Y SI(1) O(1) Z SI(1) O(2) Y O(2A) SI(2) X O(2A) H(2A) Y O(1A) SI(2) X O(1A) H(1A) Y O(1) SI(1) X O(1) H(1) Y O(2) SI(1) X O(2) H(2) Y N(1) C(38) Z N(1) SI(1) Y N(2) C(1) Z N(2) SI(1) Y C(1) N(2) Z C(1) C(22) Y C(2) C(19) X C(2) C(1) Y C(7) C(6) Z C(7) H(7A) X C(6) C(7) X C(6) H(6) Y C(5) C(9) X C(5) C(4) Y C(8) C(6) Z C(8) H(8B) X C(9) C(5) Y C(9) C(10) X C(10) C(9) X C(10) C(14) Y C(12) C(11) Z C(12) H(12A) X C(11) C(10) X C(11) H(11) Y C(13) C(11) Z C(13) H(13A) X C(14) C(10) Y C(14) C(15) X C(15) C(14) X C(15) C(4) Y C(16) C(15) X C(16) H(16) Y C(17) C(16) Z C(17) H(17A) X C(18) C(16) Z C(18) H(18A) X C(19) C(20) X C(19) C(2) Y C(39) C(55) X C(39) C(38) Y C(38) N(1) Z C(38) C(39) Y C(37) C(35) Z C(37) H(37A) X C(36) C(35) Z C(36) H(36C) X C(35) C(34) X C(35) H(35) Y C(34) C(23) X C(34) C(33) Y C(33) C(29) Y C(33) C(34) X C(20) DUM1 Z C(20) C(19) X C(22) C(21) X C(22) C(1) Y C(21) C(20) X C(21) C(22) Y C(24) C(28) X C(24) C(23) Y C(23) C(34) X C(23) C(24) Y C(49) C(50) Y C(49) C(45) X C(48) C(46) Z C(48) H(48A) X C(47) C(46) Z C(47) H(47A) X C(46) C(47) X C(46) H(46) Y C(45) C(49) X C(45) C(40) Y C(44) C(42) Z C(44) H(44B) X C(43) C(42) Z C(43) H(43A) X C(42) C(41) X C(42) H(42) Y C(41) C(54) X C(41) C(40) Y C(40) C(45) X C(40) C(41) Y C(25) C(24) X C(25) H(25) Y C(26) C(25) Z C(26) H(26B) X C(27) C(25) Z C(27) H(27A) X C(28) C(29) Y C(28) C(24) X C(29) C(33) X C(29) H(33) Y C(4) C(5) X C(4) C(15) Y C(50) C(54) X C(50) C(49) Y C(51) C(53) X C(51) H(51) Y C(53) C(51) Z C(53) H(53C) X C(52) C(51) Z C(52) H(52A) X C(54) C(50) Y C(54) C(41) X C(55) C(56) X C(55) C(39) Y C(56) DUM2 Z C(56) C(57) X C(57) C(56) X C(57) C(58) Y C(58) C(57) X C(58) C(38) Y C(59) C(70) X C(59) C(60) Y C(60) C(64) X C(60) C(59) Y C(61) H(61) Z C(61) C(60) X C(62) C(61) Z C(62) H(62A) X C(63) C(61) Z C(63) H(63B) X C(64) C(60) Y C(64) C(65) X C(65) C(69) X C(65) C(64) Y C(69) C(65) Y C(69) C(70) X C(70) C(69) X C(70) C(59) Y C(71) H(71) Z C(71) C(72) X C(72) C(71) Z C(72) H(72B) X C(73) C(71) Z C(73) H(73B) X C(31A) C(30A) Z C(31A) H(611) X C(32A) C(30A) Z C(32A) H(618) X C(30A) C(29) X C(30A) H(30A) Y C(30B) C(29) X C(30B) H(30B) Y C(31B) C(30B) Z C(31B) H(615) X C(32B) C(30B) Z C(32B) H(622) X C(66A) C(65) Z C(66A) C(69) X C(67A) C(66A) Z C(67A) H(624) X C(68A) C(66A) Z C(68A) H(630) X C(66B) C(65) Z C(66B) H(66B) X C(67B) C(66B) Z C(67B) H(628) X C(68B) C(66B) Z C(68B) H(632) X C(100) DUM3 Z C(100) C(600) X C(200) DUM4 Z C(200) C(300) X C(600) DUM5 Z C(600) C(500) X C(500) DUM6 Z C(500) C(400) X C(400) DUM7 Z C(400) C(500) X C(300) DUM8 Z C(300) C(200) X C(401) DUM9 Z C(401) C(501) X C(301) DUM10 Z C(301) C(401) X C(101) DUM11 Z C(101) C(201) X C(201) DUM12 Z C(201) C(301) X C(601) DUM13 Z C(601) C(101) X C(501) DUM14 Z C(501) C(601) X H(2A) O(2A) Z H(2A) H(27C) Y H(1A) O(1A) Z H(1A) H(43A) Y H(1) O(1) Z H(1) SI(1) Y H(2) O(2) Z H(2) SI(1) Y H(7A) C(7) Z H(7A) H(7C) Y H(7B) C(7) Z H(7B) H(7C) Y H(7C) C(7) Z H(7C) H(7A) Y H(6) C(6) Z H(6) C(7) Y H(8A) C(8) Z H(8A) H(8C) Y H(8B) C(8) Z H(8B) H(8C) Y H(8C) C(8) Z H(8C) H(8B) Y H(9) C(9) Z H(9) C(10) Y H(12A) C(12) Z H(12A) H(12C) Y H(12B) C(12) Z H(12B) H(12C) Y H(12C) C(12) Z H(12C) H(12A) Y H(11) C(11) Z H(11) C(12) Y H(13A) C(13) Z H(13A) H(13C) Y H(13B) C(13) Z H(13B) H(13A) Y H(13C) C(13) Z H(13C) H(13A) Y H(14) C(14) Z H(14) C(10) Y H(16) C(16) Z H(16) C(15) Y H(17A) C(17) Z H(17A) H(17B) Y H(17B) C(17) Z H(17B) H(17A) Y H(17C) C(17) Z H(17C) H(17B) Y H(18A) C(18) Z H(18A) H(18C) Y H(18B) C(18) Z H(18B) H(18C) Y H(18C) C(18) Z H(18C) H(18B) Y H(19) C(19) Z H(19) C(20) Y H(37A) C(37) Z H(37A) H(37C) Y H(37B) C(37) Z H(37B) H(37C) Y H(37C) C(37) Z H(37C) H(37B) Y H(36A) C(36) Z H(36A) H(36C) Y H(36B) C(36) Z H(36B) H(36A) Y H(36C) C(36) Z H(36C) H(36A) Y H(35) C(35) Z H(35) C(34) Y H(33) C(33) Z H(33) C(29) Y H(20) C(20) Z H(20) C(21) Y H(21) C(21) Z H(21) C(20) Y H(49) C(49) Z H(49) C(45) Y H(48A) C(48) Z H(48A) H(48C) Y H(48B) C(48) Z H(48B) H(48A) Y H(48C) C(48) Z H(48C) H(48A) Y H(47A) C(47) Z H(47A) H(47C) Y H(47B) C(47) Z H(47B) H(47A) Y H(47C) C(47) Z H(47C) H(47A) Y H(46) C(46) Z H(46) C(47) Y H(44A) C(44) Z H(44A) H(44C) Y H(44B) C(44) Z H(44B) H(44C) Y H(44C) C(44) Z H(44C) H(44B) Y H(43A) C(43) Z H(43A) H(43C) Y H(43B) C(43) Z H(43B) H(43A) Y H(43C) C(43) Z H(43C) H(43A) Y H(42) C(42) Z H(42) C(41) Y H(25) C(25) Z H(25) C(24) Y H(26A) C(26) Z H(26A) H(26C) Y H(26B) C(26) Z H(26B) H(26C) Y H(26C) C(26) Z H(26C) H(26A) Y H(27A) C(27) Z H(27A) H(27C) Y H(27B) C(27) Z H(27B) H(27A) Y H(27C) C(27) Z H(27C) H(27A) Y H(28) C(28) Z H(28) C(24) Y H(51) C(51) Z H(51) C(53) Y H(53A) C(53) Z H(53A) H(53C) Y H(53B) C(53) Z H(53B) H(53C) Y H(53C) C(53) Z H(53C) H(53B) Y H(52A) C(52) Z H(52A) H(52B) Y H(52B) C(52) Z H(52B) H(52A) Y H(52C) C(52) Z H(52C) H(52A) Y H(54) C(54) Z H(54) C(50) Y H(55) C(55) Z H(55) C(56) Y H(56) C(56) Z H(56) C(57) Y H(57) C(57) Z H(57) C(56) Y H(61) C(61) Z H(61) C(60) Y H(62A) C(62) Z H(62A) H(62B) Y H(62B) C(62) Z H(62B) H(62A) Y H(62C) C(62) Z H(62C) H(62B) Y H(63A) C(63) Z H(63A) H(63B) Y H(63B) C(63) Z H(63B) H(63A) Y H(63C) C(63) Z H(63C) H(63A) Y H(64) C(64) Z H(64) C(60) Y H(69) C(69) Z H(69) C(65) Y H(71) C(71) Z H(71) C(72) Y H(72A) C(72) Z H(72A) H(72B) Y H(72B) C(72) Z H(72B) H(72A) Y H(72C) C(72) Z H(72C) H(72B) Y H(73A) C(73) Z H(73A) H(73C) Y H(73B) C(73) Z H(73B) H(73C) Y H(73C) C(73) Z H(73C) H(73B) Y H(611) C(31A) Z H(611) H(30B) Y H(612) C(31A) Z H(612) H(30B) Y H(613) C(31A) Z H(613) H(30B) Y H(617) C(32A) Z H(617) C(30A) Y H(618) C(32A) Z H(618) H(616) Y H(619) C(32A) Z H(619) H(614) Y H(30A) C(30A) Z H(30A) C(32B) Y H(30B) C(30B) Z H(30B) C(32B) Y H(614) C(31B) Z H(614) C(32B) Y H(615) C(31B) Z H(615) C(32B) Y H(616) C(31B) Z H(616) C(32B) Y H(621) C(32B) Z H(621) C(66A) Y H(620) C(32B) Z H(620) H(617) Y H(622) C(32B) Z H(622) H(619) Y H(66A) C(66A) Z H(66A) C(67A) Y H(623) C(67A) Z H(623) C(67B) Y H(624) C(67A) Z H(624) C(68A) Y H(625) C(67A) Z H(625) C(68A) Y H(629) C(68A) Z H(629) C(68B) Y H(630) C(68A) Z H(630) C(66B) Y H(631) C(68A) Z H(631) C(68B) Y H(66B) C(66B) Z H(66B) C(66A) Y H(626) C(67B) Z H(626) C(67A) Y H(627) C(67B) Z H(627) C(68B) Y H(628) H(623) Z H(628) C(67B) Y H(632) C(68B) Z H(632) C(100) Y H(633) C(68B) Z H(633) C(100) Y H(634) C(68B) Z H(634) C(100) Y H(501) H(601) Z H(501) C(100) Y H(502) C(200) Z H(502) C(300) Y H(506) C(600) Z H(506) C(101) Y H(505) C(500) Z H(505) C(401) Y H(504) C(400) Z H(504) H(604) Y H(503) C(300) Z H(503) C(200) Y H(604) C(401) Z H(604) H(504) Y H(603) C(301) Z H(603) C(400) Y H(601) H(501) Z H(601) C(101) Y H(602) C(201) Z H(602) C(100) Y H(606) C(601) Z H(606) C(101) Y H(605) C(501) Z H(605) C(601) Y #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag SI(2) O(2A) 1.6170(3) 1_555 1_555 yes SI(2) O(1A) 1.6149(3) 1_555 1_555 yes SI(2) N(1) 1.7705(9) 1_555 1_555 yes SI(2) N(2) 1.7797(10) 1_555 1_555 yes SI(1) O(1) 1.6248(10) 1_555 1_555 yes SI(1) O(2) 1.6271(10) 1_555 1_555 yes SI(1) N(1) 1.7323(10) 1_555 1_555 yes SI(1) N(2) 1.7332(10) 1_555 1_555 yes O(2A) H(2A) 0.9598 1_555 1_555 yes O(1A) H(1A) 0.9598 1_555 1_555 yes O(1) H(1) 0.9577 1_555 1_555 yes O(2) H(2) 0.9599 1_555 1_555 yes N(1) C(38) 1.4123(14) 1_555 1_555 yes N(2) C(1) 1.4116(15) 1_555 1_555 yes C(1) C(2) 1.4189(16) 1_555 1_555 yes C(1) C(22) 1.4137(17) 1_555 1_555 yes C(2) C(19) 1.3921(17) 1_555 1_555 yes C(2) C(4) 1.4935(17) 1_555 1_555 yes C(7) C(6) 1.508(2) 1_555 1_555 yes C(7) H(7A) 1.092 1_555 1_555 yes C(7) H(7B) 1.091 1_555 1_555 yes C(7) H(7C) 1.091 1_555 1_555 yes C(6) C(5) 1.5270(15) 1_555 1_555 yes C(6) C(8) 1.517(2) 1_555 1_555 yes C(6) H(6) 1.099 1_555 1_555 yes C(5) C(9) 1.4004(19) 1_555 1_555 yes C(5) C(4) 1.4114(17) 1_555 1_555 yes C(8) H(8A) 1.092 1_555 1_555 yes C(8) H(8B) 1.092 1_555 1_555 yes C(8) H(8C) 1.092 1_555 1_555 yes C(9) C(10) 1.3936(16) 1_555 1_555 yes C(9) H(9) 1.083 1_555 1_555 yes C(10) C(11) 1.5175(19) 1_555 1_555 yes C(10) C(14) 1.3983(18) 1_555 1_555 yes C(12) C(11) 1.520(2) 1_555 1_555 yes C(12) H(12A) 1.092 1_555 1_555 yes C(12) H(12B) 1.092 1_555 1_555 yes C(12) H(12C) 1.091 1_555 1_555 yes C(11) C(13) 1.523(2) 1_555 1_555 yes C(11) H(11) 1.094 1_555 1_555 yes C(13) H(13A) 1.092 1_555 1_555 yes C(13) H(13B) 1.091 1_555 1_555 yes C(13) H(13C) 1.091 1_555 1_555 yes C(14) C(15) 1.4025(18) 1_555 1_555 yes C(14) H(14) 1.082 1_555 1_555 yes C(15) C(16) 1.5232(17) 1_555 1_555 yes C(15) C(4) 1.4106(16) 1_555 1_555 yes C(16) C(17) 1.5287(17) 1_555 1_555 yes C(16) C(18) 1.5325(18) 1_555 1_555 yes C(16) H(16) 1.093 1_555 1_555 yes C(17) H(17A) 1.092 1_555 1_555 yes C(17) H(17B) 1.091 1_555 1_555 yes C(17) H(17C) 1.092 1_555 1_555 yes C(18) H(18A) 1.091 1_555 1_555 yes C(18) H(18B) 1.091 1_555 1_555 yes C(18) H(18C) 1.092 1_555 1_555 yes C(19) C(20) 1.3923(19) 1_555 1_555 yes C(19) H(19) 1.083 1_555 1_555 yes C(39) C(38) 1.4124(16) 1_555 1_555 yes C(39) C(40) 1.4970(15) 1_555 1_555 yes C(39) C(55) 1.3962(16) 1_555 1_555 yes C(38) C(58) 1.4212(15) 1_555 1_555 yes C(37) C(35) 1.5299(19) 1_555 1_555 yes C(37) H(37A) 1.091 1_555 1_555 yes C(37) H(37B) 1.092 1_555 1_555 yes C(37) H(37C) 1.091 1_555 1_555 yes C(36) C(35) 1.533(2) 1_555 1_555 yes C(36) H(36A) 1.092 1_555 1_555 yes C(36) H(36B) 1.092 1_555 1_555 yes C(36) H(36C) 1.091 1_555 1_555 yes C(35) C(34) 1.5190(18) 1_555 1_555 yes C(35) H(35) 1.094 1_555 1_555 yes C(34) C(33) 1.4020(18) 1_555 1_555 yes C(34) C(23) 1.4060(18) 1_555 1_555 yes C(33) C(29) 1.388(2) 1_555 1_555 yes C(33) H(33) 1.084 1_555 1_555 yes C(20) C(21) 1.3888(18) 1_555 1_555 yes C(20) H(20) 1.083 1_555 1_555 yes C(22) C(21) 1.3962(17) 1_555 1_555 yes C(22) C(23) 1.4949(16) 1_555 1_555 yes C(21) H(21) 1.083 1_555 1_555 yes C(24) C(23) 1.4132(17) 1_555 1_555 yes C(24) C(25) 1.5272(19) 1_555 1_555 yes C(24) C(28) 1.3947(19) 1_555 1_555 yes C(49) C(45) 1.3985(16) 1_555 1_555 yes C(49) C(50) 1.3976(17) 1_555 1_555 yes C(49) H(49) 1.081 1_555 1_555 yes C(48) C(46) 1.529(2) 1_555 1_555 yes C(48) H(48A) 1.092 1_555 1_555 yes C(48) H(48B) 1.092 1_555 1_555 yes C(48) H(48C) 1.091 1_555 1_555 yes C(47) C(46) 1.517(2) 1_555 1_555 yes C(47) H(47A) 1.091 1_555 1_555 yes C(47) H(47B) 1.091 1_555 1_555 yes C(47) H(47C) 1.091 1_555 1_555 yes C(46) C(45) 1.5224(16) 1_555 1_555 yes C(46) H(46) 1.094 1_555 1_555 yes C(45) C(40) 1.4078(17) 1_555 1_555 yes C(44) C(42) 1.532(2) 1_555 1_555 yes C(44) H(44A) 1.091 1_555 1_555 yes C(44) H(44B) 1.091 1_555 1_555 yes C(44) H(44C) 1.091 1_555 1_555 yes C(43) C(42) 1.5335(19) 1_555 1_555 yes C(43) H(43A) 1.092 1_555 1_555 yes C(43) H(43B) 1.092 1_555 1_555 yes C(43) H(43C) 1.091 1_555 1_555 yes C(42) C(41) 1.5207(17) 1_555 1_555 yes C(42) H(42) 1.096 1_555 1_555 yes C(41) C(40) 1.4073(16) 1_555 1_555 yes C(41) C(54) 1.4001(17) 1_555 1_555 yes C(25) C(26) 1.5381(19) 1_555 1_555 yes C(25) C(27) 1.5329(19) 1_555 1_555 yes C(25) H(25) 1.095 1_555 1_555 yes C(26) H(26A) 1.092 1_555 1_555 yes C(26) H(26B) 1.091 1_555 1_555 yes C(26) H(26C) 1.091 1_555 1_555 yes C(27) H(27A) 1.091 1_555 1_555 yes C(27) H(27B) 1.091 1_555 1_555 yes C(27) H(27C) 1.091 1_555 1_555 yes C(28) C(29) 1.393(2) 1_555 1_555 yes C(28) H(28) 1.081 1_555 1_555 yes C(29) C(30A) 1.5270(13) 1_555 1_555 yes C(50) C(51) 1.5199(17) 1_555 1_555 yes C(50) C(54) 1.3911(19) 1_555 1_555 yes C(51) C(53) 1.518(2) 1_555 1_555 yes C(51) C(52) 1.520(3) 1_555 1_555 yes C(51) H(51) 1.096 1_555 1_555 yes C(53) H(53A) 1.091 1_555 1_555 yes C(53) H(53B) 1.091 1_555 1_555 yes C(53) H(53C) 1.091 1_555 1_555 yes C(52) H(52A) 1.091 1_555 1_555 yes C(52) H(52B) 1.091 1_555 1_555 yes C(52) H(52C) 1.091 1_555 1_555 yes C(54) H(54) 1.081 1_555 1_555 yes C(55) C(56) 1.3882(17) 1_555 1_555 yes C(55) H(55) 1.082 1_555 1_555 yes C(56) C(57) 1.3874(17) 1_555 1_555 yes C(56) H(56) 1.082 1_555 1_555 yes C(57) C(58) 1.3915(16) 1_555 1_555 yes C(57) H(57) 1.080 1_555 1_555 yes C(58) C(59) 1.4911(16) 1_555 1_555 yes C(59) C(60) 1.4088(16) 1_555 1_555 yes C(59) C(70) 1.4109(17) 1_555 1_555 yes C(60) C(61) 1.5257(17) 1_555 1_555 yes C(60) C(64) 1.3989(17) 1_555 1_555 yes C(61) C(62) 1.5286(17) 1_555 1_555 yes C(61) C(63) 1.5333(17) 1_555 1_555 yes C(61) H(61) 1.097 1_555 1_555 yes C(62) H(62A) 1.091 1_555 1_555 yes C(62) H(62B) 1.092 1_555 1_555 yes C(62) H(62C) 1.091 1_555 1_555 yes C(63) H(63A) 1.091 1_555 1_555 yes C(63) H(63B) 1.092 1_555 1_555 yes C(63) H(63C) 1.092 1_555 1_555 yes C(64) C(65) 1.3990(19) 1_555 1_555 yes C(64) H(64) 1.081 1_555 1_555 yes C(65) C(69) 1.3921(18) 1_555 1_555 yes C(65) C(66A) 1.5200(13) 1_555 1_555 yes C(69) C(70) 1.3943(17) 1_555 1_555 yes C(69) H(69) 1.080 1_555 1_555 yes C(70) C(71) 1.5254(16) 1_555 1_555 yes C(71) C(72) 1.5120(19) 1_555 1_555 yes C(71) C(73) 1.521(2) 1_555 1_555 yes C(71) H(71) 1.096 1_555 1_555 yes C(72) H(72A) 1.092 1_555 1_555 yes C(72) H(72B) 1.091 1_555 1_555 yes C(72) H(72C) 1.092 1_555 1_555 yes C(73) H(73A) 1.092 1_555 1_555 yes C(73) H(73B) 1.091 1_555 1_555 yes C(73) H(73C) 1.091 1_555 1_555 yes C(31A) H(611) 1.091 1_555 1_555 yes C(31A) H(612) 1.091 1_555 1_555 yes C(31A) H(613) 1.091 1_555 1_555 yes C(32A) C(30A) 1.491699 1_555 1_555 yes C(32A) H(617) 1.091 1_555 1_555 yes C(32A) H(618) 1.091 1_555 1_555 yes C(32A) H(619) 1.091 1_555 1_555 yes C(30A) H(30A) 1.094 1_555 1_555 yes C(30B) C(31B) 1.480628 1_555 1_555 yes C(30B) C(32B) 1.528938 1_555 1_555 yes C(30B) H(30B) 1.094 1_555 1_555 yes C(31B) H(614) 1.091 1_555 1_555 yes C(31B) H(615) 1.091 1_555 1_555 yes C(31B) H(616) 1.091 1_555 1_555 yes C(32B) H(621) 1.091 1_555 1_555 yes C(32B) H(620) 1.091 1_555 1_555 yes C(32B) H(622) 1.091 1_555 1_555 yes C(66A) C(67A) 1.523449 1_555 1_555 yes C(66A) C(68A) 1.533762 1_555 1_555 yes C(66A) H(66A) 1.096 1_555 1_555 yes C(66A) H(66B) 1.096 1_555 1_555 yes C(67A) H(623) 1.091 1_555 1_555 yes C(67A) H(624) 1.091 1_555 1_555 yes C(67A) H(625) 1.091 1_555 1_555 yes C(68A) H(629) 1.091 1_555 1_555 yes C(68A) H(630) 1.091 1_555 1_555 yes C(68A) H(631) 1.091 1_555 1_555 yes C(68A) H(633) 1.091 1_555 1_555 yes C(66B) C(67B) 1.52081 1_555 1_555 yes C(66B) C(68B) 1.53015 1_555 1_555 yes C(67B) H(623) 1.013 1_555 1_555 yes C(67B) H(626) 1.091 1_555 1_555 yes C(67B) H(627) 1.091 1_555 1_555 yes C(67B) H(628) 1.091 1_555 1_555 yes C(68B) H(632) 1.091 1_555 1_555 yes C(68B) H(633) 1.058 1_555 1_555 yes C(68B) H(634) 1.091 1_555 1_555 yes C(100) C(200) 1.393(3) 1_555 1_555 yes C(100) C(600) 1.380(3) 1_555 1_555 yes C(100) H(501) 1.082 1_555 1_555 yes C(100) H(601) 1.082 1_555 1_555 yes C(200) C(300) 1.375(3) 1_555 1_555 yes C(200) H(502) 1.081 1_555 1_555 yes C(600) C(500) 1.378(3) 1_555 1_555 yes C(600) H(506) 1.087 1_555 1_555 yes C(500) C(400) 1.397(3) 1_555 1_555 yes C(500) H(505) 1.083 1_555 1_555 yes C(400) C(300) 1.384(3) 1_555 1_555 yes C(400) H(504) 1.082 1_555 1_555 yes C(300) H(503) 1.083 1_555 1_555 yes C(401) C(301) 1.365(13) 1_555 1_555 yes C(401) C(501) 1.392(12) 1_555 1_555 yes C(401) H(604) 1.081 1_555 1_555 yes C(301) C(201) 1.437(12) 1_555 1_555 yes C(301) H(603) 1.082 1_555 1_555 yes C(101) C(201) 1.417(12) 1_555 1_555 yes C(101) C(601) 1.337(11) 1_555 1_555 yes C(101) H(601) 0.9885 1_555 1_555 yes C(201) H(602) 1.078 1_555 1_555 yes C(601) C(501) 1.381(12) 1_555 1_555 yes C(601) H(606) 1.082 1_555 1_555 yes C(501) H(605) 1.083 1_555 1_555 yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Si2 Si1 O1 124.35(4) 1_555 1_555 1_555 yes Si2 Si1 O2 124.04(4) 1_555 1_555 1_555 yes O1 Si1 O2 111.60(6) 1_555 1_555 1_555 yes O1 Si1 N1 106.78(5) 1_555 1_555 1_555 yes O1 Si1 N2 121.37(5) 1_555 1_555 1_555 yes O2 Si1 N1 121.37(5) 1_555 1_555 1_555 yes O2 Si1 N2 106.10(5) 1_555 1_555 1_555 yes N1 Si1 N2 88.75(4) 1_555 1_555 1_555 yes Si1 Si2 O1A 123.07 1_555 1_555 1_555 yes Si1 Si2 O2A 123.82 1_555 1_555 1_555 yes N1 Si2 N2 86.10(4) 1_555 1_555 1_555 yes O1A Si2 N1 99.21 1_555 1_555 1_555 yes O2A Si2 N1 126.26 1_555 1_555 1_555 yes O1A Si2 N2 129.49 1_555 1_555 1_555 yes O2A Si2 N2 102.92 1_555 1_555 1_555 yes O1A Si2 O2A 112.90 1_555 1_555 1_555 yes Si1 O1 H1 117.00 1_555 1_555 1_555 no Si2 O1A H1A 120.00 1_555 1_555 1_555 no Si1 O2 H2 116.00 1_555 1_555 1_555 no Si2 O2A H2A 118.00 1_555 1_555 1_555 no Si1 N1 C38 132.85(8) 1_555 1_555 1_555 yes Si1 N1 Si2 92.75(4) 1_555 1_555 1_555 yes Si2 N1 C38 132.60(8) 1_555 1_555 1_555 yes Si1 N2 C1 130.48(8) 1_555 1_555 1_555 yes Si2 N2 C1 134.84(8) 1_555 1_555 1_555 yes Si1 N2 Si2 92.40(4) 1_555 1_555 1_555 yes C2 C1 C22 117.93(10) 1_555 1_555 1_555 no N2 C1 C2 120.33(10) 1_555 1_555 1_555 yes N2 C1 C22 121.73(10) 1_555 1_555 1_555 yes C1 C2 C19 120.21(11) 1_555 1_555 1_555 no C4 C2 C19 117.55(10) 1_555 1_555 1_555 no C1 C2 C4 122.07(10) 1_555 1_555 1_555 no C2 C4 C5 118.81(10) 1_555 1_555 1_555 no C5 C4 C15 120.04(11) 1_555 1_555 1_555 no C2 C4 C15 121.01(10) 1_555 1_555 1_555 no C4 C5 C6 120.97(12) 1_555 1_555 1_555 no C4 C5 C9 119.17(10) 1_555 1_555 1_555 no C6 C5 C9 119.76(11) 1_555 1_555 1_555 no C5 C6 C8 110.30(10) 1_555 1_555 1_555 no C7 C6 C8 111.52(13) 1_555 1_555 1_555 no C5 C6 C7 114.46(12) 1_555 1_555 1_555 no C5 C9 C10 121.77(12) 1_555 1_555 1_555 no C9 C10 C11 120.88(12) 1_555 1_555 1_555 no C9 C10 C14 118.23(12) 1_555 1_555 1_555 no C11 C10 C14 120.87(11) 1_555 1_555 1_555 no C12 C11 C13 110.08(15) 1_555 1_555 1_555 no C10 C11 C12 111.79(17) 1_555 1_555 1_555 no C10 C11 C13 111.15(17) 1_555 1_555 1_555 no C10 C14 C15 121.96(10) 1_555 1_555 1_555 no C4 C15 C16 121.98(10) 1_555 1_555 1_555 no C4 C15 C14 118.77(10) 1_555 1_555 1_555 no C14 C15 C16 119.23(10) 1_555 1_555 1_555 no C15 C16 C18 110.33(12) 1_555 1_555 1_555 no C15 C16 C17 113.36(12) 1_555 1_555 1_555 no C17 C16 C18 109.30(11) 1_555 1_555 1_555 no C2 C19 C20 121.49(13) 1_555 1_555 1_555 no C19 C20 C21 118.50(18) 1_555 1_555 1_555 no C20 C21 C22 121.52(15) 1_555 1_555 1_555 no C21 C22 C23 117.04(11) 1_555 1_555 1_555 no C1 C22 C21 120.21(11) 1_555 1_555 1_555 no C1 C22 C23 122.75(10) 1_555 1_555 1_555 no C24 C23 C34 119.99(11) 1_555 1_555 1_555 no C22 C23 C24 119.94(10) 1_555 1_555 1_555 no C22 C23 C34 119.93(10) 1_555 1_555 1_555 no C23 C24 C28 118.77(12) 1_555 1_555 1_555 no C25 C24 C28 120.91(12) 1_555 1_555 1_555 no C23 C24 C25 120.27(11) 1_555 1_555 1_555 no C24 C25 C26 110.34(17) 1_555 1_555 1_555 no C24 C25 C27 114.67(17) 1_555 1_555 1_555 no C26 C25 C27 109.15(14) 1_555 1_555 1_555 no C24 C28 C29 122.10(13) 1_555 1_555 1_555 no C28 C29 C33 118.36(18) 1_555 1_555 1_555 no C28 C29 C30B 128.34 1_555 1_555 1_555 no C28 C29 C30A 114.07 1_555 1_555 1_555 no C30A C29 C33 127.57 1_555 1_555 1_555 no C30B C29 C33 113.07 1_555 1_555 1_555 no C31A C30A C32A 112.92 1_555 1_555 1_555 no C29 C30A C32A 112.88 1_555 1_555 1_555 no C29 C30A C31A 106.61 1_555 1_555 1_555 no C29 C30B C32B 104.03 1_555 1_555 1_555 no C31B C30B C32B 103.71 1_555 1_555 1_555 no C29 C30B C31B 121.02 1_555 1_555 1_555 no C29 C33 C34 121.74(19) 1_555 1_555 1_555 no C23 C34 C35 121.46(13) 1_555 1_555 1_555 no C23 C34 C33 119.00(12) 1_555 1_555 1_555 no C33 C34 C35 119.52(14) 1_555 1_555 1_555 no C34 C35 C36 110.27(13) 1_555 1_555 1_555 no C34 C35 C37 113.10(15) 1_555 1_555 1_555 no C36 C35 C37 110.07(18) 1_555 1_555 1_555 no C39 C38 C58 118.13(10) 1_555 1_555 1_555 no N1 C38 C58 120.38(10) 1_555 1_555 1_555 yes N1 C38 C39 121.48(10) 1_555 1_555 1_555 yes C38 C39 C40 124.30(10) 1_555 1_555 1_555 no C40 C39 C55 115.99(10) 1_555 1_555 1_555 no C38 C39 C55 119.66(10) 1_555 1_555 1_555 no C39 C40 C45 118.67(10) 1_555 1_555 1_555 no C39 C40 C41 120.70(10) 1_555 1_555 1_555 no C41 C40 C45 120.07(10) 1_555 1_555 1_555 no C40 C41 C54 118.89(11) 1_555 1_555 1_555 no C42 C41 C54 120.12(10) 1_555 1_555 1_555 no C40 C41 C42 120.82(10) 1_555 1_555 1_555 no C41 C42 C43 113.99(13) 1_555 1_555 1_555 no C41 C42 C44 109.97(13) 1_555 1_555 1_555 no C43 C42 C44 109.79(13) 1_555 1_555 1_555 no C46 C45 C49 119.87(11) 1_555 1_555 1_555 no C40 C45 C49 119.20(10) 1_555 1_555 1_555 no C40 C45 C46 120.71(10) 1_555 1_555 1_555 no C45 C46 C48 109.53(10) 1_555 1_555 1_555 no C47 C46 C48 110.04(15) 1_555 1_555 1_555 no C45 C46 C47 113.97(12) 1_555 1_555 1_555 no C45 C49 C50 121.56(12) 1_555 1_555 1_555 no C49 C50 C51 121.02(12) 1_555 1_555 1_555 no C49 C50 C54 118.28(12) 1_555 1_555 1_555 no C51 C50 C54 120.66(11) 1_555 1_555 1_555 no C52 C51 C53 111.6(2) 1_555 1_555 1_555 no C50 C51 C52 111.29(17) 1_555 1_555 1_555 no C50 C51 C53 111.82(11) 1_555 1_555 1_555 no C41 C54 C50 121.97(11) 1_555 1_555 1_555 no C39 C55 C56 121.97(11) 1_555 1_555 1_555 no C55 C56 C57 118.54(11) 1_555 1_555 1_555 no C56 C57 C58 121.32(11) 1_555 1_555 1_555 no C38 C58 C59 121.49(10) 1_555 1_555 1_555 no C57 C58 C59 117.96(10) 1_555 1_555 1_555 no C38 C58 C57 120.33(10) 1_555 1_555 1_555 no C60 C59 C70 120.13(10) 1_555 1_555 1_555 no C58 C59 C70 118.26(10) 1_555 1_555 1_555 no C58 C59 C60 121.51(10) 1_555 1_555 1_555 no C59 C60 C64 118.63(11) 1_555 1_555 1_555 no C61 C60 C64 119.48(11) 1_555 1_555 1_555 no C59 C60 C61 121.82(10) 1_555 1_555 1_555 no C60 C61 C63 109.61(12) 1_555 1_555 1_555 no C62 C61 C63 109.10(12) 1_555 1_555 1_555 no C60 C61 C62 113.79(12) 1_555 1_555 1_555 no C60 C64 C65 121.89(11) 1_555 1_555 1_555 no C64 C65 C66A 121.59 1_555 1_555 1_555 no C66B C65 C69 128.02 1_555 1_555 1_555 no C64 C65 C69 118.35(12) 1_555 1_555 1_555 no C66A C65 C69 120.02 1_555 1_555 1_555 no C64 C65 C66B 111.60 1_555 1_555 1_555 no C67A C66A C68A 111.33 1_555 1_555 1_555 no C65 C66A C67A 111.77 1_555 1_555 1_555 no C65 C66A C68A 108.61 1_555 1_555 1_555 no C67B C66B C68B 111.42 1_555 1_555 1_555 no C65 C66B C68B 121.89 1_555 1_555 1_555 no C65 C66B C67B 104.96 1_555 1_555 1_555 no C65 C69 C70 121.63(12) 1_555 1_555 1_555 no C59 C70 C69 119.23(11) 1_555 1_555 1_555 no C59 C70 C71 121.29(11) 1_555 1_555 1_555 no C69 C70 C71 119.38(11) 1_555 1_555 1_555 no C72 C71 C73 110.74(15) 1_555 1_555 1_555 no C70 C71 C73 110.15(10) 1_555 1_555 1_555 no C70 C71 C72 113.66(11) 1_555 1_555 1_555 no C8 C6 H6 107.00 1_555 1_555 1_555 no C5 C6 H6 107.00 1_555 1_555 1_555 no C7 C6 H6 106.00 1_555 1_555 1_555 no C6 C7 H7C 109.00 1_555 1_555 1_555 no H7A C7 H7B 109.00 1_555 1_555 1_555 no H7A C7 H7C 109.00 1_555 1_555 1_555 no H7B C7 H7C 109.00 1_555 1_555 1_555 no C6 C7 H7B 110.00 1_555 1_555 1_555 no C6 C7 H7A 109.00 1_555 1_555 1_555 no C6 C8 H8B 109.00 1_555 1_555 1_555 no C6 C8 H8A 109.00 1_555 1_555 1_555 no H8A C8 H8C 110.00 1_555 1_555 1_555 no H8B C8 H8C 109.00 1_555 1_555 1_555 no C6 C8 H8C 110.00 1_555 1_555 1_555 no H8A C8 H8B 110.00 1_555 1_555 1_555 no C5 C9 H9 119.00 1_555 1_555 1_555 no C10 C9 H9 119.00 1_555 1_555 1_555 no C10 C11 H11 108.00 1_555 1_555 1_555 no C13 C11 H11 108.00 1_555 1_555 1_555 no C12 C11 H11 108.00 1_555 1_555 1_555 no C11 C12 H12C 110.00 1_555 1_555 1_555 no H12A C12 H12B 109.00 1_555 1_555 1_555 no H12A C12 H12C 109.00 1_555 1_555 1_555 no H12B C12 H12C 110.00 1_555 1_555 1_555 no C11 C12 H12A 109.00 1_555 1_555 1_555 no C11 C12 H12B 109.00 1_555 1_555 1_555 no C11 C13 H13B 109.00 1_555 1_555 1_555 no C11 C13 H13A 110.00 1_555 1_555 1_555 no H13A C13 H13C 110.00 1_555 1_555 1_555 no H13B C13 H13C 110.00 1_555 1_555 1_555 no C11 C13 H13C 109.00 1_555 1_555 1_555 no H13A C13 H13B 109.00 1_555 1_555 1_555 no C10 C14 H14 119.00 1_555 1_555 1_555 no C15 C14 H14 119.00 1_555 1_555 1_555 no C15 C16 H16 108.00 1_555 1_555 1_555 no C18 C16 H16 108.00 1_555 1_555 1_555 no C17 C16 H16 108.00 1_555 1_555 1_555 no C16 C17 H17B 109.00 1_555 1_555 1_555 no C16 C17 H17C 110.00 1_555 1_555 1_555 no H17A C17 H17C 110.00 1_555 1_555 1_555 no H17B C17 H17C 109.00 1_555 1_555 1_555 no H17A C17 H17B 110.00 1_555 1_555 1_555 no C16 C17 H17A 109.00 1_555 1_555 1_555 no C16 C18 H18C 109.00 1_555 1_555 1_555 no H18A C18 H18B 110.00 1_555 1_555 1_555 no H18A C18 H18C 109.00 1_555 1_555 1_555 no H18B C18 H18C 109.00 1_555 1_555 1_555 no C16 C18 H18A 110.00 1_555 1_555 1_555 no C16 C18 H18B 109.00 1_555 1_555 1_555 no C2 C19 H19 119.00 1_555 1_555 1_555 no C20 C19 H19 119.00 1_555 1_555 1_555 no C19 C20 H20 121.00 1_555 1_555 1_555 no C21 C20 H20 121.00 1_555 1_555 1_555 no C22 C21 H21 119.00 1_555 1_555 1_555 no C20 C21 H21 119.00 1_555 1_555 1_555 no C24 C25 H25 107.00 1_555 1_555 1_555 no C26 C25 H25 107.00 1_555 1_555 1_555 no C27 C25 H25 107.00 1_555 1_555 1_555 no C25 C26 H26A 109.00 1_555 1_555 1_555 no H26A C26 H26B 109.00 1_555 1_555 1_555 no H26A C26 H26C 109.00 1_555 1_555 1_555 no H26B C26 H26C 109.00 1_555 1_555 1_555 no C25 C26 H26C 110.00 1_555 1_555 1_555 no C25 C26 H26B 110.00 1_555 1_555 1_555 no C25 C27 H27B 110.00 1_555 1_555 1_555 no C25 C27 H27A 110.00 1_555 1_555 1_555 no H27A C27 H27C 109.00 1_555 1_555 1_555 no H27B C27 H27C 109.00 1_555 1_555 1_555 no C25 C27 H27C 109.00 1_555 1_555 1_555 no H27A C27 H27B 109.00 1_555 1_555 1_555 no C24 C28 H28 119.00 1_555 1_555 1_555 no C29 C28 H28 119.00 1_555 1_555 1_555 no C31A C30A H30A 108.00 1_555 1_555 1_555 no C29 C30A H30A 108.00 1_555 1_555 1_555 no C32A C30A H30A 108.00 1_555 1_555 1_555 no C29 C30B H30B 109.00 1_555 1_555 1_555 no C31B C30B H30B 109.00 1_555 1_555 1_555 no C32B C30B H30B 109.00 1_555 1_555 1_555 no H611 C31A H613 109.00 1_555 1_555 1_555 no H612 C31A H613 109.00 1_555 1_555 1_555 no C30A C31A H611 109.00 1_555 1_555 1_555 no C30A C31A H612 109.00 1_555 1_555 1_555 no C30A C31A H613 109.00 1_555 1_555 1_555 no H611 C31A H612 109.00 1_555 1_555 1_555 no C30B C31B H614 109.00 1_555 1_555 1_555 no C30B C31B H615 109.00 1_555 1_555 1_555 no C30B C31B H616 109.00 1_555 1_555 1_555 no H614 C31B H615 109.00 1_555 1_555 1_555 no H614 C31B H616 111.00 1_555 1_555 1_555 no H615 C31B H616 110.00 1_555 1_555 1_555 no C30A C32A H617 109.00 1_555 1_555 1_555 no C30A C32A H618 109.00 1_555 1_555 1_555 no C30A C32A H619 109.00 1_555 1_555 1_555 no H617 C32A H618 109.00 1_555 1_555 1_555 no H617 C32A H619 109.00 1_555 1_555 1_555 no H618 C32A H619 109.00 1_555 1_555 1_555 no C30B C32B H622 109.00 1_555 1_555 1_555 no C30B C32B H620 109.00 1_555 1_555 1_555 no C30B C32B H621 109.00 1_555 1_555 1_555 no H621 C32B H622 109.00 1_555 1_555 1_555 no H620 C32B H621 109.00 1_555 1_555 1_555 no H620 C32B H622 109.00 1_555 1_555 1_555 no C29 C33 H33 119.00 1_555 1_555 1_555 no C34 C33 H33 119.00 1_555 1_555 1_555 no C36 C35 H35 108.00 1_555 1_555 1_555 no C34 C35 H35 108.00 1_555 1_555 1_555 no C37 C35 H35 108.00 1_555 1_555 1_555 no H36B C36 H36C 109.00 1_555 1_555 1_555 no C35 C36 H36A 109.00 1_555 1_555 1_555 no C35 C36 H36B 110.00 1_555 1_555 1_555 no C35 C36 H36C 110.00 1_555 1_555 1_555 no H36A C36 H36B 109.00 1_555 1_555 1_555 no H36A C36 H36C 109.00 1_555 1_555 1_555 no C35 C37 H37C 109.00 1_555 1_555 1_555 no H37A C37 H37B 109.00 1_555 1_555 1_555 no H37A C37 H37C 110.00 1_555 1_555 1_555 no H37B C37 H37C 110.00 1_555 1_555 1_555 no C35 C37 H37B 110.00 1_555 1_555 1_555 no C35 C37 H37A 109.00 1_555 1_555 1_555 no C44 C42 H42 108.00 1_555 1_555 1_555 no C41 C42 H42 108.00 1_555 1_555 1_555 no C43 C42 H42 108.00 1_555 1_555 1_555 no C42 C43 H43C 110.00 1_555 1_555 1_555 no H43A C43 H43B 109.00 1_555 1_555 1_555 no H43A C43 H43C 109.00 1_555 1_555 1_555 no H43B C43 H43C 109.00 1_555 1_555 1_555 no C42 C43 H43A 109.00 1_555 1_555 1_555 no C42 C43 H43B 110.00 1_555 1_555 1_555 no C42 C44 H44A 109.00 1_555 1_555 1_555 no C42 C44 H44C 109.00 1_555 1_555 1_555 no H44A C44 H44B 109.00 1_555 1_555 1_555 no H44A C44 H44C 110.00 1_555 1_555 1_555 no H44B C44 H44C 109.00 1_555 1_555 1_555 no C42 C44 H44B 110.00 1_555 1_555 1_555 no C47 C46 H46 108.00 1_555 1_555 1_555 no C48 C46 H46 108.00 1_555 1_555 1_555 no C45 C46 H46 108.00 1_555 1_555 1_555 no C46 C47 H47B 109.00 1_555 1_555 1_555 no C46 C47 H47C 110.00 1_555 1_555 1_555 no H47A C47 H47B 109.00 1_555 1_555 1_555 no H47A C47 H47C 109.00 1_555 1_555 1_555 no H47B C47 H47C 109.00 1_555 1_555 1_555 no C46 C47 H47A 110.00 1_555 1_555 1_555 no C46 C48 H48A 109.00 1_555 1_555 1_555 no H48A C48 H48B 110.00 1_555 1_555 1_555 no H48A C48 H48C 110.00 1_555 1_555 1_555 no H48B C48 H48C 109.00 1_555 1_555 1_555 no C46 C48 H48B 109.00 1_555 1_555 1_555 no C46 C48 H48C 110.00 1_555 1_555 1_555 no C45 C49 H49 119.00 1_555 1_555 1_555 no C50 C49 H49 119.00 1_555 1_555 1_555 no C52 C51 H51 107.00 1_555 1_555 1_555 no C50 C51 H51 107.00 1_555 1_555 1_555 no C53 C51 H51 108.00 1_555 1_555 1_555 no C51 C52 H52B 109.00 1_555 1_555 1_555 no C51 C52 H52C 110.00 1_555 1_555 1_555 no H52A C52 H52C 109.00 1_555 1_555 1_555 no H52B C52 H52C 110.00 1_555 1_555 1_555 no H52A C52 H52B 109.00 1_555 1_555 1_555 no C51 C52 H52A 110.00 1_555 1_555 1_555 no C51 C53 H53A 110.00 1_555 1_555 1_555 no C51 C53 H53B 109.00 1_555 1_555 1_555 no C51 C53 H53C 110.00 1_555 1_555 1_555 no H53A C53 H53B 109.00 1_555 1_555 1_555 no H53A C53 H53C 109.00 1_555 1_555 1_555 no H53B C53 H53C 110.00 1_555 1_555 1_555 no C41 C54 H54 119.00 1_555 1_555 1_555 no C50 C54 H54 119.00 1_555 1_555 1_555 no C39 C55 H55 119.00 1_555 1_555 1_555 no C56 C55 H55 119.00 1_555 1_555 1_555 no C55 C56 H56 121.00 1_555 1_555 1_555 no C57 C56 H56 121.00 1_555 1_555 1_555 no C56 C57 H57 119.00 1_555 1_555 1_555 no C58 C57 H57 119.00 1_555 1_555 1_555 no C60 C61 H61 108.00 1_555 1_555 1_555 no C63 C61 H61 108.00 1_555 1_555 1_555 no C62 C61 H61 108.00 1_555 1_555 1_555 no C61 C62 H62C 109.00 1_555 1_555 1_555 no H62A C62 H62B 109.00 1_555 1_555 1_555 no H62A C62 H62C 109.00 1_555 1_555 1_555 no H62B C62 H62C 109.00 1_555 1_555 1_555 no C61 C62 H62A 110.00 1_555 1_555 1_555 no C61 C62 H62B 110.00 1_555 1_555 1_555 no C61 C63 H63B 109.00 1_555 1_555 1_555 no C61 C63 H63A 110.00 1_555 1_555 1_555 no H63A C63 H63C 109.00 1_555 1_555 1_555 no H63B C63 H63C 109.00 1_555 1_555 1_555 no C61 C63 H63C 110.00 1_555 1_555 1_555 no H63A C63 H63B 109.00 1_555 1_555 1_555 no C60 C64 H64 119.00 1_555 1_555 1_555 no C65 C64 H64 119.00 1_555 1_555 1_555 no C65 C66A H66A 108.00 1_555 1_555 1_555 no C68A C66A H66A 108.00 1_555 1_555 1_555 no C67A C66A H66A 108.00 1_555 1_555 1_555 no C68B C66B H66B 102.00 1_555 1_555 1_555 no C67B C66B H66B 109.00 1_555 1_555 1_555 no C65 C66B H66B 107.00 1_555 1_555 1_555 no C66A C67A H625 109.00 1_555 1_555 1_555 no H624 C67A H625 109.00 1_555 1_555 1_555 no H623 C67A H624 109.00 1_555 1_555 1_555 no H623 C67A H625 109.00 1_555 1_555 1_555 no C66A C67A H623 109.00 1_555 1_555 1_555 no C66A C67A H624 109.00 1_555 1_555 1_555 no C66B C67B H626 105.00 1_555 1_555 1_555 no C66B C67B H627 110.00 1_555 1_555 1_555 no C66B C67B H628 112.00 1_555 1_555 1_555 no H626 C67B H628 107.00 1_555 1_555 1_555 no H627 C67B H628 111.00 1_555 1_555 1_555 no H626 C67B H627 111.00 1_555 1_555 1_555 no C66A C68A H631 109.00 1_555 1_555 1_555 no H629 C68A H630 109.00 1_555 1_555 1_555 no H630 C68A H631 109.00 1_555 1_555 1_555 no C66A C68A H630 109.00 1_555 1_555 1_555 no H629 C68A H631 109.00 1_555 1_555 1_555 no C66A C68A H629 109.00 1_555 1_555 1_555 no H632 C68B H634 109.00 1_555 1_555 1_555 no C66B C68B H632 109.00 1_555 1_555 1_555 no C66B C68B H633 112.00 1_555 1_555 1_555 no C66B C68B H634 109.00 1_555 1_555 1_555 no H632 C68B H633 108.00 1_555 1_555 1_555 no H633 C68B H634 108.00 1_555 1_555 1_555 no C65 C69 H69 119.00 1_555 1_555 1_555 no C70 C69 H69 119.00 1_555 1_555 1_555 no C72 C71 H71 107.00 1_555 1_555 1_555 no C73 C71 H71 107.00 1_555 1_555 1_555 no C70 C71 H71 107.00 1_555 1_555 1_555 no C71 C72 H72A 110.00 1_555 1_555 1_555 no C71 C72 H72B 109.00 1_555 1_555 1_555 no H72A C72 H72B 109.00 1_555 1_555 1_555 no H72A C72 H72C 109.00 1_555 1_555 1_555 no C71 C72 H72C 110.00 1_555 1_555 1_555 no H72B C72 H72C 109.00 1_555 1_555 1_555 no C71 C73 H73B 109.00 1_555 1_555 1_555 no C71 C73 H73C 110.00 1_555 1_555 1_555 no C71 C73 H73A 110.00 1_555 1_555 1_555 no H73A C73 H73C 109.00 1_555 1_555 1_555 no H73B C73 H73C 109.00 1_555 1_555 1_555 no H73A C73 H73B 109.00 1_555 1_555 1_555 no C200 C100 C600 119.8(2) 1_555 1_555 1_555 no C100 C200 C300 120.5(2) 1_555 1_555 1_555 no C200 C100 H501 120.00 1_555 1_555 1_555 no C600 C100 H501 120.00 1_555 1_555 1_555 no C200 C300 C400 119.8(2) 1_555 1_555 1_555 no C100 C200 H502 120.00 1_555 1_555 1_555 no C300 C200 H502 120.00 1_555 1_555 1_555 no C201 C101 C601 120.0(8) 1_555 1_555 1_555 no C400 C300 H503 120.00 1_555 1_555 1_555 no C300 C400 C500 119.7(2) 1_555 1_555 1_555 no C200 C300 H503 120.00 1_555 1_555 1_555 no C201 C101 H601 122.00 1_555 1_555 1_555 no C101 C201 C301 118.2(8) 1_555 1_555 1_555 no C601 C101 H601 118.00 1_555 1_555 1_555 no C300 C400 H504 120.00 1_555 1_555 1_555 no C400 C500 C600 120.2(2) 1_555 1_555 1_555 no C500 C400 H504 120.00 1_555 1_555 1_555 no C301 C201 H602 121.00 1_555 1_555 1_555 no C201 C301 C401 119.8(8) 1_555 1_555 1_555 no C101 C201 H602 120.00 1_555 1_555 1_555 no C600 C500 H505 120.00 1_555 1_555 1_555 no C100 C600 C500 120.0(2) 1_555 1_555 1_555 no C400 C500 H505 120.00 1_555 1_555 1_555 no C401 C301 H603 119.00 1_555 1_555 1_555 no C301 C401 C501 119.6(7) 1_555 1_555 1_555 no C201 C301 H603 121.00 1_555 1_555 1_555 no C500 C600 H506 120.00 1_555 1_555 1_555 no C100 C600 H506 120.00 1_555 1_555 1_555 no C301 C401 H604 120.00 1_555 1_555 1_555 no C401 C501 C601 120.7(8) 1_555 1_555 1_555 no C501 C401 H604 120.00 1_555 1_555 1_555 no C101 C601 C501 121.3(8) 1_555 1_555 1_555 no C401 C501 H605 119.00 1_555 1_555 1_555 no C601 C501 H605 120.00 1_555 1_555 1_555 no C101 C601 H606 119.00 1_555 1_555 1_555 no C501 C601 H606 119.00 1_555 1_555 1_555 no _database_code_depnum_ccdc_archive 'CCDC 882690' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_global # Attachment 'n4o_bissilylene.cif' data_n4o _audit_creation_method XDCIF #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_formula_sum 'C159 H236.40 N4 O4.40 Si4' _chemical_formula_moiety '2(C72 H98 N2 Si2), 0.5(C10 H24), 2(C5 H12), 4.4(H O)' _chemical_formula_weight 2386.68 _exptl_crystal_density_diffrn 1.0856 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'Invariom modelling (Acta Cryst. A61, 314--320)' H H 0.0000 0.0000 'Invariom modelling (Acta Cryst. A61, 314--320)' N N 0.0311 0.0180 'Invariom modelling (Acta Cryst. A61, 314--320)' O O 0.0492 0.0332 'Invariom modelling (Acta Cryst. A61, 314--320)' Si Si 0.2541 0.3302 'Invariom modelling (Acta Cryst. A61, 314--320)' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 _cell_measurement_temperature 100 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z _cell_length_a 13.0998(2) _cell_length_b 16.8761(3) _cell_length_c 17.1623(2) _cell_angle_alpha 83.1293(10) _cell_angle_beta 82.5499(10) _cell_angle_gamma 77.0899(10) _cell_volume 3650.83(13) _cell_formula_units_Z 1 _cell_measurement_reflns_used 9782 _cell_measurement_theta_min 2.6081 _cell_measurement_theta_max 66.9976 _diffrn_measured_fraction_theta_full 0.978 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description brick _exptl_crystal_colour yellow _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1309.6 #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.777 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8502 _exptl_absorpt_correction_T_max 0.9999 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2009)' #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _exptl_special_details ; Data were collected with a SMART6000 CCD detector. ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator 'INCOATEC multilayer optics' _diffrn_measurement_device_type 'Bruker SMART 6000' _diffrn_measurement_method '\o and \f scans' _diffrn_detector_area_resol_mean 0 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 58445 _diffrn_reflns_av_R_equivalents 0.0310 _diffrn_reflns_av_sigmaI/netI 0.0243 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.61 _diffrn_reflns_theta_max 67.40 _diffrn_reflns_theta_full 66.0 _reflns_number_total 12849 _reflns_number_gt 9735 _diffrn_orient_matrix_UB_11 5.2765380e-03 _diffrn_orient_matrix_UB_12 -5.0798450e-02 _diffrn_orient_matrix_UB_13 3.7129089e-02 _diffrn_orient_matrix_UB_21 -7.3185451e-02 _diffrn_orient_matrix_UB_22 2.0707928e-02 _diffrn_orient_matrix_UB_23 2.4588488e-02 _diffrn_orient_matrix_UB_31 -2.8631330e-02 _diffrn_orient_matrix_UB_32 -2.6817629e-02 _diffrn_orient_matrix_UB_33 -3.8737699e-02 #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Apex2 (Bruker AXS, 2008)' _computing_cell_refinement 'Apex2 (Bruker AXS, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_aspherical_atom_model 'Invariomtool (Huebschle et al, 2007)' _computing_structure_refinement 'Koritsanszky et al, (2003)' _computing_molecular_graphics 'MolecoolQt (Huebschle et al, 2011)' _computing_publication_material 'enCIFer 1.3, CCDC, 2008' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _reflns_threshold_expression F>3(\s)F _refine_ls_weighting_details ; calc w1 = 1/[s^2^(Fo)] ; _refine_ls_extinction_method none _refine_ls_number_reflns 9735 _refine_ls_number_parameters 1047 _refine_ls_number_restraints 0 _refine_ls_wr_factor_obs 0 _refine_ls_R_factor_all 0.0787 _refine_ls_R_factor_gt 0.0528 _refine_ls_wR_factor_ref 0.0544 _refine_ls_goodness_of_fit_ref 4.4562 _refine_ls_shift/su_max 0 _refine_diff_density_max 0.376 _refine_diff_density_min -0.458 _refine_diff_density_rms 0.047 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy SI(2) 0.23156(6) 0.28665(5) 0.27299(4) 0.033 0.97 SI(1) 0.43120(6) 0.25618(5) 0.25711(4) 0.031 0.97 SI(3) 0.33002 0.34532 0.2559 0.027 0.03 SI(4) 0.33341 0.19359 0.27534 0.027 0.03 O(1) 0.5043(2) 0.16700(10) 0.27970(10) 0.04 0.9 O(2) 0.4998(2) 0.32490(10) 0.22420(10) 0.042 0.9 O(3) 0.1664(8) 0.3720(7) 0.2993(5) 0.037 0.17 O(4) 0.1674(9) 0.2207(8) 0.2580(6) 0.048 0.17 O(1') 0.43122 0.38513 0.25849 0.039 0.02 O(2') 0.22401 0.41376 0.24004 0.041 0.02 O(3') 0.23373 0.16012 0.3213 0.039 0.01 O(4') 0.434 0.12653 0.24347 0.041 0.01 N(1) 0.3335(2) 0.27110(10) 0.33550(10) 0.029 1 N(2) 0.3330(2) 0.26990(10) 0.19430(10) 0.029 1 C(1) 0.3336(2) 0.25960(10) 0.41790(10) 0.025 1 C(2) 0.3994(2) 0.2952(2) 0.45600(10) 0.027 1 C(3) 0.4672(2) 0.3500(2) 0.41140(10) 0.028 1 C(4) 0.5763(2) 0.3207(2) 0.39190(10) 0.031 1 C(8) 0.6355(2) 0.3738(2) 0.3498(2) 0.033 1 C(7) 0.6831(2) 0.2351(2) 0.4934(2) 0.051 1 C(6) 0.7134(2) 0.1941(2) 0.3559(2) 0.047 1 C(5) 0.6311(4) 0.2340(3) 0.4188(2) 0.037 1 C(9) 0.5907(2) 0.4550(2) 0.32700(10) 0.032 1 C(10) 0.6600(4) 0.5081(3) 0.2781(3) 0.038 1 C(11) 0.6120(3) 0.5976(2) 0.2743(2) 0.059 1 C(12) 0.6899(2) 0.4815(2) 0.1953(2) 0.044 1 C(14) 0.4220(2) 0.4333(2) 0.39280(10) 0.029 1 C(13) 0.4846(2) 0.4837(2) 0.35070(10) 0.03 1 C(16) 0.3084(3) 0.5103(3) 0.4978(2) 0.082 1 C(15) 0.3092(2) 0.4689(2) 0.42420(10) 0.035 1 C(17) 0.2460(2) 0.5255(2) 0.3649(2) 0.061 1 C(18) 0.3999(2) 0.2834(2) 0.5375(2) 0.035 1 C(19) 0.3350(4) 0.2381(3) 0.5850(3) 0.041 1 C(20) 0.2690(2) 0.2033(2) 0.5468(2) 0.035 1 C(21) 0.2681(2) 0.2125(2) 0.46600(10) 0.027 1 C(34) 0.3574(2) 0.0440(2) 0.4315(2) 0.038 1 C(35) 0.3506(2) -0.0079(2) 0.5110(2) 0.052 1 C(37) 0.3316(2) 0.2782(2) 0.11210(10) 0.026 1 C(36) 0.4202(3) -0.0094(2) 0.3689(2) 0.06 1 C(38) 0.4032(2) 0.2236(2) 0.0635(2) 0.028 1 C(39) 0.4833(3) 0.1540(4) 0.0959(2) 0.028 1 C(40) 0.4549(3) 0.0790(3) 0.1202(2) 0.03 1 C(41) 0.3462(6) 0.0657(5) 0.1121(7) 0.037 1 C(42) 0.2811(5) 0.0522(3) 0.1908(5) 0.066 1 C(43) 0.3525(3) -0.0053(5) 0.0637(4) 0.06 1 C(44) 0.5310(5) 0.0143(4) 0.1502(2) 0.035 1 C(45) 0.6339(4) 0.0213(3) 0.1539(2) 0.036 1 C(46) 0.7211(5) -0.0470(6) 0.1840(7) 0.045 1 C(47) 0.7214(3) -0.0483(3) 0.2712(6) 0.061 1 C(48) 0.7135(5) -0.1299(7) 0.1619(4) 0.117 1 C(49) 0.6619(4) 0.0951(4) 0.1262(2) 0.036 1 C(50) 0.5878(3) 0.1621(2) 0.0968(2) 0.031 1 C(51) 0.6251(6) 0.2401(4) 0.0618(6) 0.039 1 C(52) 0.7094(6) 0.2589(2) 0.1071(3) 0.051 1 C(53) 0.6688(4) 0.2318(2) -0.0246(6) 0.06 1 C(54) 0.3984(6) 0.2301(5) -0.0174(5) 0.036 1 C(55) 0.3237(9) 0.2903(7) -0.0536(5) 0.04 1 C(56) 0.2537(6) 0.3453(5) -0.0072(5) 0.037 1 C(57) 0.2573(2) 0.3407(2) 0.0747(2) 0.031 1 C(58) 0.1838(3) 0.4056(2) 0.1188(2) 0.032 1 C(59) 0.0773(3) 0.4036(3) 0.1394(2) 0.039 1 C(60) 0.0292(7) 0.3371(6) 0.1167(8) 0.049 1 C(61) -0.0355(5) 0.2954(4) 0.1827(5) 0.061 1 C(62) -0.0366(5) 0.3720(3) 0.0475(5) 0.058 1 C(63) 0.0122(5) 0.4661(5) 0.1809(3) 0.043 1 C(64) 0.0501(4) 0.5313(3) 0.2010(2) 0.041 1 C(65) -0.0201(7) 0.5981(6) 0.2480(8) 0.047 1 C(66) -0.0668(5) 0.5656(3) 0.3274(6) 0.054 1 C(67) -0.1039(6) 0.6496(4) 0.1973(4) 0.06 1 C(68) 0.1543(6) 0.5343(3) 0.1759(3) 0.037 1 C(69) 0.2223(3) 0.4731(3) 0.1361(3) 0.034 1 C(70) 0.3332(6) 0.4825(4) 0.1040(7) 0.035 1 C(71) 0.3849(4) 0.5268(3) 0.1552(4) 0.05 1 C(72) 0.3298(3) 0.5287(3) 0.0217(5) 0.051 1 C(28) 0.08426 0.07205 0.37011 0.035 0.8 C(27) 0.03957 0.14981 0.39117 0.038 0.8 C(26) -0.03746 0.33081 0.39716 0.046 0.8 C(22) 0.2043 0.1651 0.43027 0.029 0.8 C(23) 0.09609 0.19814 0.42177 0.035 0.8 C(25) -0.00941 0.26857 0.53505 0.051 0.8 C(24) 0.04323 0.28151 0.44927 0.04 0.8 C(29) 0.02213 0.02052 0.3364 0.041 0.8 C(30) -0.05481 -0.01153 0.39968 0.051 0.8 C(31) -0.03329 0.06562 0.26616 0.042 0.8 C(32) 0.1886 0.04 0.38273 0.033 0.8 C(33) 0.24964 0.08512 0.41269 0.031 0.8 C(22') 0.192 0.16795 0.44067 0.029 0.2 C(23') 0.08674 0.20549 0.43669 0.035 0.2 C(27') 0.01867 0.16412 0.41096 0.038 0.2 C(28') 0.05584 0.08523 0.38921 0.035 0.2 C(32') 0.1611 0.0477 0.39319 0.033 0.2 C(33') 0.22917 0.08906 0.41892 0.031 0.2 C(29') -0.02382 0.04115 0.3622 0.041 0.2 C(30') -0.00566 -0.04913 0.39657 0.051 0.2 C(31') -0.00386 0.04276 0.26723 0.042 0.2 C(24') 0.03742 0.28288 0.47104 0.04 0.2 C(25') -0.01464 0.2843 0.54979 0.051 0.2 C(26') -0.03954 0.35049 0.41126 0.046 0.2 C(1A) 0.04965 0.818 0.23074 0.107 1 C(1C) 0.24216 0.80474 0.24458 0.074 1 C(1B) 0.1512 0.76955 0.24969 0.102 1 C(1D) 0.34373 0.75908 0.26471 0.11 1 C(1E) 0.43461 0.79645 0.2549 0.078 1 C(2A) 0.08897 0.1427 0.00237 0.107 0.26 C(2E) -0.029 -0.11736 -0.02347 0.078 0.26 C(2B) 0.00695 0.09878 0.00014 0.102 0.26 C(2C) 0.028 0.01434 -0.01502 0.074 0.26 C(2D) -0.04719 -0.03042 -0.02598 0.11 0.26 C(3A) 0.04768 0.13155 0.03332 0.107 0.24 C(3C) 0.01228 -0.00639 0.01787 0.074 0.24 C(3B) 0.0513 0.06427 -0.012 0.102 0.24 C(3D) 0.0183 -0.07585 -0.02238 0.11 0.24 C(3E) -0.02416 -0.146 0.00988 0.078 0.24 H(1) 0.5524 0.14623 0.23609 0.048 0.9 H(2) 0.54026 0.34137 0.25974 0.048 0.9 H(3) 0.10733 0.40171 0.27296 0.045 0.17 H(4) 0.11442 0.2106 0.29972 0.053 0.17 H(1') 0.44653 0.41864 0.21105 0.047 0.02 H(2') 0.19356 0.44976 0.2801 0.047 0.02 H(3') 0.20647 0.11936 0.30101 0.047 0.01 H(4') 0.45924 0.08268 0.28185 0.047 0.01 H(8) 0.71888 0.35167 0.33449 0.04 1 H(7A) 0.7379 0.2763 0.48161 0.077 1 H(7B) 0.72584 0.17363 0.5112 0.077 1 H(7C) 0.62264 0.25615 0.54079 0.077 1 H(6A) 0.67757 0.19603 0.30149 0.071 1 H(6B) 0.74457 0.13063 0.37675 0.071 1 H(6C) 0.77735 0.22708 0.34444 0.071 1 H(5) 0.57173 0.19665 0.43326 0.045 1 H(10) 0.73248 0.49968 0.30625 0.044 1 H(11A) 0.54408 0.60895 0.24096 0.087 1 H(11B) 0.6693 0.63239 0.24469 0.087 1 H(11C) 0.587 0.61627 0.33377 0.087 1 H(12A) 0.74533 0.51627 0.16253 0.066 1 H(12B) 0.6194 0.49197 0.16463 0.066 1 H(12C) 0.72645 0.41671 0.19942 0.066 1 H(13) 0.44918 0.54702 0.33559 0.036 1 H(16A) 0.34352 0.56376 0.48236 0.123 1 H(16B) 0.35369 0.46766 0.53985 0.123 1 H(16C) 0.22738 0.52945 0.52422 0.123 1 H(15) 0.26939 0.41801 0.44114 0.042 1 H(17A) 0.24995 0.49584 0.31116 0.093 1 H(17B) 0.27906 0.58001 0.35107 0.093 1 H(17C) 0.1639 0.54274 0.38972 0.093 1 H(18) 0.45147 0.31043 0.56559 0.041 1 H(19) 0.3351 0.22951 0.64836 0.046 1 H(20) 0.21735 0.16822 0.58262 0.04 1 H(34) 0.39982 0.09133 0.43781 0.045 1 H(35A) 0.30247 -0.05232 0.50803 0.078 1 H(35B) 0.31495 0.03138 0.55772 0.078 1 H(35C) 0.42957 -0.04 0.52396 0.078 1 H(36A) 0.43072 0.02855 0.3136 0.089 1 H(36B) 0.37837 -0.05613 0.36016 0.089 1 H(36C) 0.4971 -0.03841 0.38823 0.089 1 H(41) 0.30389 0.12037 0.07975 0.043 1 H(42A) 0.28121 0.10126 0.22665 0.095 1 H(42B) 0.31649 -0.00627 0.2208 0.095 1 H(42C) 0.20031 0.05198 0.1815 0.095 1 H(43A) 0.39698 0.00464 0.00636 0.087 1 H(43B) 0.27329 -0.01038 0.05525 0.087 1 H(43C) 0.39208 -0.06052 0.09592 0.087 1 H(44) 0.50922 -0.04333 0.17122 0.043 1 H(46) 0.79666 -0.0347 0.15644 0.054 1 H(47A) 0.73055 0.01125 0.28378 0.092 1 H(47B) 0.78706 -0.09535 0.2913 0.092 1 H(47C) 0.64756 -0.06089 0.30238 0.092 1 H(48A) 0.70974 -0.12567 0.0989 0.169 1 H(48B) 0.64295 -0.14681 0.19382 0.169 1 H(48C) 0.78303 -0.17428 0.17841 0.169 1 H(49) 0.74188 0.10135 0.12732 0.043 1 H(51) 0.55684 0.29112 0.0648 0.045 1 H(52A) 0.78308 0.21475 0.09578 0.073 1 H(52B) 0.68419 0.25563 0.17041 0.073 1 H(52C) 0.72106 0.32027 0.08651 0.073 1 H(53A) 0.60698 0.22262 -0.05723 0.084 1 H(53B) 0.73529 0.17971 -0.02865 0.084 1 H(53C) 0.69471 0.28744 -0.04924 0.084 1 H(54) 0.45316 0.18798 -0.05362 0.043 1 H(55) 0.31917 0.29503 -0.11628 0.047 1 H(56) 0.19525 0.39231 -0.03436 0.043 1 H(60) 0.09469 0.29018 0.09344 0.059 1 H(61A) -0.10081 0.34105 0.206 0.086 1 H(61B) 0.01538 0.26835 0.22836 0.086 1 H(61C) -0.06441 0.24841 0.15943 0.086 1 H(62A) 0.01114 0.39933 -0.00051 0.084 1 H(62B) -0.10291 0.41801 0.06915 0.084 1 H(62C) -0.06487 0.32307 0.02661 0.084 1 H(63) -0.06957 0.46399 0.1978 0.051 1 H(65) 0.03027 0.63888 0.25821 0.055 1 H(66A) -0.12069 0.52833 0.31776 0.077 1 H(66B) -0.10819 0.61694 0.35964 0.077 1 H(66C) -0.00314 0.52926 0.35926 0.077 1 H(67A) -0.0666 0.67767 0.14353 0.089 1 H(67B) -0.15318 0.69715 0.23143 0.089 1 H(67C) -0.15191 0.61017 0.18147 0.089 1 H(68) 0.18394 0.58555 0.18898 0.044 1 H(70) 0.38234 0.42158 0.09796 0.041 1 H(71A) 0.46359 0.53045 0.1273 0.071 1 H(71B) 0.39 0.49251 0.21281 0.071 1 H(71C) 0.33748 0.58792 0.16114 0.071 1 H(72A) 0.40891 0.5359 -0.00235 0.073 1 H(72B) 0.27779 0.58887 0.02513 0.073 1 H(72C) 0.30013 0.49413 -0.01696 0.073 1 H(27) -0.04262 0.1744 0.38369 0.045 0.8 H(26A) -0.00045 0.33865 0.33681 0.069 0.8 H(26B) -0.06881 0.39053 0.41905 0.069 0.8 H(26C) -0.10147 0.29885 0.39804 0.069 0.8 H(25A) -0.06936 0.23272 0.53573 0.075 0.8 H(25B) -0.04602 0.32773 0.55654 0.075 0.8 H(25C) 0.05013 0.23616 0.57315 0.075 0.8 H(24) 0.10425 0.3162 0.4502 0.047 0.8 H(29) 0.07866 -0.03249 0.31494 0.047 0.8 H(30A) -0.09706 -0.0489 0.37366 0.073 0.8 H(30B) -0.11092 0.03972 0.42439 0.073 0.8 H(30C) -0.01175 -0.04843 0.44645 0.073 0.8 H(31A) 0.02454 0.08528 0.22065 0.063 0.8 H(31B) -0.09112 0.11888 0.28526 0.063 0.8 H(31C) -0.07303 0.02502 0.24224 0.063 0.8 H(32) 0.22379 -0.02178 0.36897 0.039 0.8 H(27') -0.06331 0.19335 0.40786 0.045 0.2 H(32') 0.19005 -0.01375 0.37626 0.039 0.2 H(29') -0.10449 0.07257 0.38012 0.047 0.2 H(30D) -0.06796 -0.06877 0.37231 0.073 0.2 H(30E) -0.03273 -0.04614 0.45924 0.073 0.2 H(30F) 0.07682 -0.07847 0.38282 0.073 0.2 H(31D) -0.07005 0.02643 0.245 0.063 0.2 H(31E) 0.06846 -0.00097 0.25062 0.063 0.2 H(31F) 0.00355 0.10391 0.24179 0.063 0.2 H(24') 0.09872 0.30921 0.47351 0.047 0.2 H(25D) -0.08261 0.25602 0.55393 0.075 0.2 H(25E) -0.04086 0.3474 0.56426 0.075 0.2 H(25F) 0.03983 0.25059 0.5912 0.075 0.2 H(26D) 0.00517 0.36036 0.35402 0.069 0.2 H(26E) -0.06566 0.40824 0.4378 0.069 0.2 H(26F) -0.10798 0.32662 0.40331 0.069 0.2 H(101) -0.0022 0.77754 0.22362 0.158 1 H(102) 0.06009 0.85671 0.17589 0.158 1 H(103) 0.01472 0.8561 0.27846 0.158 1 H(1C) 0.22039 0.85579 0.28139 0.088 1 H(104) 0.25426 0.83124 0.18362 0.088 1 H(1B) 0.13965 0.74172 0.3102 0.119 1 H(105) 0.17156 0.71969 0.21145 0.119 1 H(1D) 0.36445 0.70622 0.23022 0.128 1 H(106) 0.33332 0.73546 0.32675 0.128 1 H(107) 0.50605 0.75011 0.24294 0.115 1 H(108) 0.43871 0.82346 0.3088 0.115 1 H(109) 0.42748 0.84385 0.20555 0.115 1 H(116) 0.07139 0.20119 -0.03322 0.158 0.26 H(117) 0.16425 0.10691 -0.02132 0.158 0.26 H(118) 0.09334 0.15322 0.06325 0.158 0.26 H(110) 0.04236 -0.14458 0.00472 0.115 0.26 H(111) -0.01959 -0.13525 -0.08346 0.115 0.26 H(112) -0.09588 -0.13859 0.0103 0.115 0.26 H(119) -0.04134 0.10354 0.05704 0.119 0.26 H(120) -0.04279 0.13274 -0.04445 0.119 0.26 H(121) 0.08471 0.00897 -0.06781 0.088 0.26 H(122) 0.07009 -0.01956 0.03376 0.088 0.26 H(123) -0.07448 -0.00686 -0.08355 0.128 0.26 H(124) -0.11416 -0.01243 0.01803 0.128 0.26 H(125) -0.00951 0.12894 0.08529 0.158 0.24 H(126) 0.01676 0.18968 0.0005 0.158 0.24 H(127) 0.12246 0.12556 0.05852 0.158 0.24 H(128) 0.04933 -0.02925 0.07205 0.088 0.24 H(129) -0.07144 0.01544 0.03635 0.088 0.24 H(130) 0.01482 0.0871 -0.06191 0.119 0.24 H(131) 0.13408 0.04289 -0.03356 0.119 0.24 H(132) 0.10204 -0.09901 -0.03973 0.128 0.24 H(133) -0.00913 -0.05939 -0.07902 0.128 0.24 H(113) -0.09441 -0.1489 -0.01392 0.115 0.24 H(114) -0.04412 -0.14398 0.07346 0.115 0.24 H(115) 0.03434 -0.20159 -0.00173 0.115 0.24 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 SI(2) 0.0260(4) 0.0390(5) 0.0321(4) -0.0040(3) -0.0066(3) -0.0044(4) SI(1) 0.0250(4) 0.0370(5) 0.0278(4) -0.0031(3) -0.0064(3) -0.0042(4) SI(3) 0.0217 0.0326 0.0232 -0.0026 -0.0059 -0.0034 SI(4) 0.0217 0.0326 0.0232 -0.0026 -0.0059 -0.0034 O(1) 0.0370(10) 0.0470(10) 0.0290(10) -0.0060(10) -0.0060(10) 0.0070(10) O(2) 0.0380(10) 0.055(2) 0.0340(10) -0.0050(10) -0.0060(10) -0.0220(10) O(3) 0.036(6) 0.038(7) 0.026(5) 0.000(5) -0.001(5) 0.021(6) O(4) 0.044(7) 0.069(9) 0.034(6) 0.008(6) -0.013(5) -0.039(7) O(1') 0.0357 0.0451 0.0309 -0.0058 -0.0059 0.0067 O(2') 0.038 0.0516 0.0337 -0.0041 -0.0064 -0.019 O(3') 0.0357 0.0451 0.0309 -0.0058 -0.0059 0.0067 O(4') 0.038 0.0516 0.0337 -0.0041 -0.0064 -0.019 N(1) 0.0240(10) 0.0340(10) 0.0280(10) -0.0040(10) -0.0060(10) -0.0060(10) N(2) 0.0230(10) 0.0300(10) 0.0310(10) -0.0030(10) -0.0070(10) -0.0030(10) C(1) 0.0220(10) 0.0250(10) 0.0270(10) -0.0040(10) -0.0040(10) -0.0030(10) C(2) 0.0220(10) 0.0290(10) 0.0300(10) -0.0050(10) -0.0040(10) -0.0060(10) C(3) 0.025(2) 0.027(2) 0.032(2) -0.0030(10) -0.0080(10) -0.0060(10) C(4) 0.022(2) 0.029(2) 0.0390(10) -0.0040(10) -0.0060(10) -0.0040(10) C(8) 0.0220(10) 0.032(2) 0.0440(10) -0.0030(10) -0.0060(10) -0.0070(10) C(7) 0.041(2) 0.044(2) 0.063(2) 0.008(2) -0.017(2) -0.003(2) C(6) 0.033(2) 0.035(2) 0.065(2) -0.001(2) -0.005(2) 0.002(2) C(5) 0.028(3) 0.031(3) 0.049(3) 0.000(2) -0.0030(10) -0.001(2) C(9) 0.031(2) 0.031(2) 0.0330(10) -0.0030(10) -0.0060(10) -0.0110(10) C(10) 0.033(2) 0.039(2) 0.043(2) -0.003(2) -0.005(2) -0.018(2) C(11) 0.074(3) 0.048(2) 0.051(2) -0.007(2) 0.015(2) -0.029(2) C(12) 0.033(2) 0.050(2) 0.048(2) -0.008(2) -0.0010(10) -0.013(2) C(14) 0.0250(10) 0.027(2) 0.0320(10) -0.0040(10) -0.0090(10) -0.0040(10) C(13) 0.029(2) 0.028(2) 0.0320(10) -0.0030(10) -0.0080(10) -0.0040(10) C(16) 0.052(2) 0.115(4) 0.070(2) -0.053(2) -0.016(2) 0.027(2) C(15) 0.029(2) 0.032(2) 0.0400(10) -0.0040(10) -0.0040(10) 0.0010(10) C(17) 0.035(2) 0.084(3) 0.053(2) 0.005(2) -0.0080(10) 0.008(2) C(18) 0.029(2) 0.045(2) 0.030(2) -0.0080(10) -0.0040(10) -0.0120(10) C(19) 0.042(2) 0.053(2) 0.027(3) -0.004(2) -0.005(2) -0.022(3) C(20) 0.030(2) 0.038(2) 0.034(2) -0.0030(10) -0.0030(10) -0.0120(10) C(21) 0.0230(10) 0.0280(10) 0.0280(10) -0.0030(10) -0.0030(10) -0.0050(10) C(34) 0.037(2) 0.031(2) 0.043(2) -0.0050(10) -0.0050(10) -0.0040(10) C(35) 0.048(2) 0.046(2) 0.056(2) 0.008(2) -0.014(2) -0.002(2) C(37) 0.0250(10) 0.0230(10) 0.0270(10) -0.0030(10) -0.0080(10) -0.0020(10) C(36) 0.053(2) 0.059(2) 0.061(2) -0.019(2) -0.005(2) 0.004(2) C(38) 0.027(2) 0.023(2) 0.032(2) -0.0010(10) -0.0100(10) 0.001(2) C(39) 0.028(3) 0.024(2) 0.027(2) -0.002(2) -0.003(2) 0.000(2) C(40) 0.027(2) 0.026(2) 0.032(3) 0.001(2) -0.006(2) -0.001(2) C(41) 0.031(3) 0.037(4) 0.040(3) -0.002(3) -0.004(3) -0.010(3) C(42) 0.053(2) 0.090(4) 0.053(3) -0.027(2) 0.020(4) -0.034(2) C(43) 0.041(3) 0.081(3) 0.058(2) -0.032(4) -0.004(2) -0.015(2) C(44) 0.040(3) 0.027(3) 0.034(2) 0.000(2) -0.009(2) 0.008(3) C(45) 0.037(2) 0.033(2) 0.035(2) -0.0050(10) -0.0110(10) 0.006(2) C(46) 0.036(4) 0.039(4) 0.055(4) 0.001(3) -0.012(3) 0.003(3) C(47) 0.057(4) 0.071(4) 0.046(5) 0.010(2) -0.019(2) 0.007(2) C(48) 0.120(6) 0.046(4) 0.180(6) -0.035(4) -0.107(4) 0.031(3) C(49) 0.034(3) 0.035(3) 0.037(2) -0.008(2) -0.012(2) 0.003(3) C(50) 0.028(2) 0.029(2) 0.035(3) -0.004(2) -0.008(2) 0.000(2) C(51) 0.036(3) 0.037(4) 0.042(4) -0.010(3) -0.005(3) -0.010(3) C(52) 0.043(2) 0.051(3) 0.059(2) -0.008(2) -0.011(3) -0.021(2) C(53) 0.078(3) 0.065(4) 0.034(4) -0.005(2) 0.009(3) -0.035(2) C(54) 0.043(3) 0.033(3) 0.028(4) -0.003(2) -0.007(3) 0.003(3) C(55) 0.053(3) 0.036(3) 0.027(4) -0.004(3) -0.012(3) 0.000(4) C(56) 0.046(3) 0.030(3) 0.031(4) 0.003(2) -0.017(2) -0.003(3) C(57) 0.030(2) 0.026(2) 0.034(2) -0.0030(10) -0.0130(10) 0.004(2) C(58) 0.026(2) 0.028(2) 0.0390(10) -0.0030(10) -0.0110(10) -0.0020(10) C(59) 0.028(2) 0.035(2) 0.053(3) -0.004(2) -0.014(2) -0.002(2) C(60) 0.036(4) 0.043(4) 0.069(4) -0.008(4) -0.020(4) -0.008(4) C(61) 0.055(3) 0.056(3) 0.072(3) -0.001(3) -0.014(3) -0.028(3) C(62) 0.044(2) 0.059(3) 0.071(3) -0.009(3) -0.020(4) -0.016(2) C(63) 0.028(3) 0.037(3) 0.059(3) -0.007(3) -0.011(2) 0.001(3) C(64) 0.035(3) 0.034(2) 0.050(3) -0.003(3) -0.014(2) 0.002(2) C(65) 0.045(4) 0.042(4) 0.053(4) -0.016(4) -0.013(4) -0.011(4) C(66) 0.045(3) 0.053(3) 0.059(4) -0.012(3) -0.005(3) -0.006(2) C(67) 0.048(2) 0.041(2) 0.085(3) -0.015(3) -0.023(3) 0.012(3) C(68) 0.032(3) 0.031(3) 0.044(3) -0.006(2) -0.010(2) -0.001(3) C(69) 0.029(3) 0.030(2) 0.042(2) -0.007(2) -0.011(2) -0.002(2) C(70) 0.027(4) 0.037(3) 0.037(3) -0.003(3) -0.006(3) -0.005(3) C(71) 0.038(2) 0.061(3) 0.050(2) -0.015(3) -0.012(2) -0.015(3) C(72) 0.052(3) 0.060(3) 0.039(3) 0.002(3) -0.012(2) -0.022(2) C(28) 0.0321 0.0333 0.0372 -0.0024 -0.0021 -0.01 C(27) 0.0238 0.0374 0.0499 -0.0027 -0.006 -0.0057 C(26) 0.0363 0.0326 0.0654 -0.0114 -0.007 0.0014 C(22) 0.0257 0.0326 0.0278 -0.0001 -0.0009 -0.0083 C(23) 0.0298 0.0329 0.0391 -0.0027 -0.0033 -0.0066 C(25) 0.0416 0.0486 0.058 -0.0201 -0.0012 0.0006 C(24) 0.0293 0.038 0.0482 -0.0057 -0.0028 -0.0055 C(29) 0.0333 0.0369 0.0507 -0.0089 -0.0069 -0.01 C(30) 0.0456 0.0504 0.0562 0.0084 -0.0186 -0.0236 C(31) 0.0317 0.0451 0.0477 -0.0086 -0.0049 -0.0056 C(32) 0.0302 0.0297 0.0357 -0.0025 0.0013 -0.0069 C(33) 0.0275 0.033 0.0303 -0.0006 0 -0.0072 C(22') 0.0257 0.0326 0.0278 -0.0001 -0.0009 -0.0083 C(23') 0.0298 0.0329 0.0391 -0.0027 -0.0033 -0.0066 C(27') 0.0238 0.0374 0.0499 -0.0027 -0.006 -0.0057 C(28') 0.0321 0.0333 0.0372 -0.0024 -0.0021 -0.01 C(32') 0.0302 0.0297 0.0357 -0.0025 0.0013 -0.0069 C(33') 0.0275 0.033 0.0303 -0.0006 0 -0.0072 C(29') 0.0333 0.0369 0.0507 -0.0089 -0.0069 -0.01 C(30') 0.0456 0.0504 0.0562 0.0084 -0.0186 -0.0236 C(31') 0.0317 0.0451 0.0477 -0.0086 -0.0049 -0.0056 C(24') 0.0293 0.038 0.0482 -0.0057 -0.0028 -0.0055 C(25') 0.0416 0.0486 0.058 -0.0201 -0.0012 0.0006 C(26') 0.0363 0.0326 0.0654 -0.0114 -0.007 0.0014 C(1A) 0.0881 0.0614 0.1657 -0.0019 -0.03 -0.016 C(1C) 0.0785 0.0522 0.0852 -0.0012 0.0014 -0.017 C(1B) 0.0945 0.0761 0.1322 0.0262 -0.0308 -0.0394 C(1D) 0.1034 0.0934 0.1267 0.049 -0.0432 -0.0437 C(1E) 0.0809 0.0477 0.0982 -0.0012 -0.0115 -0.0123 C(2A) 0.0881 0.0614 0.1657 -0.0019 -0.03 -0.016 C(2E) 0.0809 0.0477 0.0982 -0.0012 -0.0115 -0.0123 C(2B) 0.0945 0.0761 0.1322 0.0262 -0.0308 -0.0394 C(2C) 0.0785 0.0522 0.0852 -0.0012 0.0014 -0.017 C(2D) 0.1034 0.0934 0.1267 0.049 -0.0432 -0.0437 C(3A) 0.0881 0.0614 0.1657 -0.0019 -0.03 -0.016 C(3C) 0.0785 0.0522 0.0852 -0.0012 0.0014 -0.017 C(3B) 0.0945 0.0761 0.1322 0.0262 -0.0308 -0.0394 C(3D) 0.1034 0.0934 0.1267 0.049 -0.0432 -0.0437 C(3E) 0.0809 0.0477 0.0982 -0.0012 -0.0115 -0.0123 #----------------------------------------------------------------------------# # MULTIPOLE PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_local_axes_label _atom_local_axes_atom0 _atom_local_axes_ax1 _atom_local_axes_atom1 _atom_local_axes_atom2 _atom_local_axes_ax2 SI(2) SI(1) Z SI(2) O(3) X SI(1) SI(2) Z SI(1) O(1) X SI(3) SI(4) Z SI(3) O(1') X SI(4) SI(3) Z SI(4) O(3') X O(1) SI(1) X O(1) H(1) Y O(2) SI(1) X O(2) H(2) Y O(3) SI(2) X O(3) H(3) Y O(4) SI(2) X O(4) H(4) Y O(1') SI(3) X O(1') H(1') Y O(2') SI(3) X O(2') H(2') Y O(3') SI(4) X O(3') H(3') Y O(4') SI(4) X O(4') H(4') Y N(1) C(1) Z N(1) SI(3) Y N(2) C(37) Z N(2) SI(1) Y C(1) N(1) Z C(1) C(2) Y C(2) C(18) X C(2) C(1) Y C(3) C(4) X C(3) C(14) Y C(4) C(8) X C(4) C(3) Y C(8) C(9) Y C(8) C(4) X C(7) C(5) Z C(7) H(7A) X C(6) C(5) Z C(6) H(6C) X C(5) C(4) X C(5) H(5) Y C(9) C(8) X C(9) C(13) Y C(10) C(9) X C(10) H(10) Y C(11) C(10) Z C(11) H(11B) X C(12) C(10) Z C(12) H(12A) X C(14) C(13) X C(14) C(3) Y C(13) C(9) Y C(13) C(14) X C(16) C(15) Z C(16) H(16A) X C(15) C(17) X C(15) H(15) Y C(17) C(15) Z C(17) H(17C) X C(18) C(19) X C(18) C(2) Y C(19) C(18) X C(19) C(20) Y C(20) C(19) X C(20) C(21) Y C(21) C(20) X C(21) C(1) Y C(34) C(33) X C(34) H(34) Y C(35) C(34) Z C(35) H(35A) X C(37) N(2) Z C(37) C(38) Y C(36) C(34) Z C(36) H(36B) X C(38) C(54) X C(38) C(37) Y C(39) C(40) X C(39) C(51) Y C(40) C(44) X C(40) C(39) Y C(41) C(40) X C(41) C(43) Y C(42) C(41) Z C(42) H(42B) Y C(43) C(41) Z C(43) H(43A) Y C(44) C(45) Y C(44) C(40) X C(45) C(44) X C(45) C(49) Y C(46) C(45) X C(46) C(48) Y C(47) C(46) Z C(47) H(47B) Y C(48) C(46) Z C(48) H(48B) Y C(49) C(45) X C(49) C(50) Y C(50) C(49) X C(50) C(39) Y C(51) C(50) X C(51) C(52) Y C(52) C(51) Z C(52) H(52B) Y C(53) C(51) Z C(53) H(53B) Y C(54) C(55) X C(54) C(56) Y C(55) C(56) X C(55) C(54) Y C(56) C(55) X C(56) C(57) Y C(57) C(56) X C(57) C(37) Y C(58) C(69) X C(58) C(59) Y C(59) C(63) X C(59) C(58) Y C(60) C(59) X C(60) C(62) Y C(61) C(60) Z C(61) H(61C) Y C(62) C(60) Z C(62) H(62A) Y C(63) C(64) X C(63) C(59) Y C(64) C(68) X C(64) C(63) Y C(65) C(64) Z C(65) C(66) Y C(66) C(65) Z C(66) H(66B) Y C(67) C(65) Z C(67) H(67B) Y C(68) C(69) X C(68) C(64) Y C(69) C(58) X C(69) C(68) Y C(70) C(69) X C(70) C(71) Y C(71) C(70) Z C(71) H(71C) Y C(72) C(70) Z C(72) H(72A) Y C(28) C(32) X C(28) C(29) Y C(27) C(28) X C(27) C(23) Y C(26) C(24) Z C(26) H(26F) Y C(22) C(33) X C(22) C(23) Y C(23) C(27) X C(23) C(22) Y C(25) C(24) Z C(25) H(25D) Y C(24) C(23) X C(24) C(25) Y C(29) C(28) Z C(29) H(29) Y C(30) C(29) Z C(30) H(30A) Y C(31) C(29) Z C(31) H(31B) Y C(32) C(33) X C(32) C(28) Y C(33) C(32) X C(33) C(22) Y C(22') C(33') X C(22') C(23') Y C(23') C(27') X C(23') C(22') Y C(27') C(28') X C(27') C(23') Y C(28') C(32') X C(28') C(29') Y C(32') C(33') X C(32') C(28') Y C(33') C(32') X C(33') C(22') Y C(29') C(28') Z C(29') H(29') Y C(30') C(29') Z C(30') C(30) Y C(31') C(29') Z C(31') H(31F) Y C(24') C(23') X C(24') C(25') Y C(25') C(24') Z C(25') H(25B) Y C(26') C(24') Z C(26') H(26B) Y C(1A) C(1B) Z C(1A) H(103) Y C(1C) C(1D) X C(1C) C(1B) Y C(1B) C(1A) X C(1B) C(1C) Y C(1D) C(1E) X C(1D) C(1C) Y C(1E) C(1D) Z C(1E) H(108) Y C(2A) C(2B) Z C(2A) H(127) Y C(2E) C(2D) Z C(2E) H(113) Y C(2B) C(2C) X C(2B) C(2A) Y C(2C) C(2D) X C(2C) C(2B) Y C(2D) C(2E) X C(2D) C(2C) Y C(3A) C(3B) Z C(3A) H(118) Y C(3C) C(3D) X C(3C) C(3B) Y C(3B) C(3C) X C(3B) C(3A) Y C(3D) C(3E) X C(3D) C(3C) Y C(3E) C(3D) Z C(3E) H(110) Y H(1) O(1) Z H(1) O(4') Y H(2) O(2) Z H(2) O(1') Y H(3) O(3) Z H(3) H(2') Y H(4) O(4) Z H(4) O(3') Y H(1') O(1') Z H(1') H(71B) Y H(2') O(2') Z H(2') H(17A) Y H(3') O(3') Z H(3') H(42A) Y H(4') O(4') Z H(4') H(36A) Y H(8) C(8) Z H(8) C(9) Y H(7A) C(7) Z H(7A) H(7B) Y H(7B) C(7) Z H(7B) H(7A) Y H(7C) C(7) Z H(7C) H(7B) Y H(6A) C(6) Z H(6A) H(6C) Y H(6B) C(6) Z H(6B) H(6A) Y H(6C) C(6) Z H(6C) H(6A) Y H(5) C(5) Z H(5) C(4) Y H(10) C(10) Z H(10) C(11) Y H(11A) C(11) Z H(11A) H(11B) Y H(11B) C(11) Z H(11B) H(11C) Y H(11C) C(11) Z H(11C) H(11B) Y H(12A) C(12) Z H(12A) H(12B) Y H(12B) C(12) Z H(12B) H(12A) Y H(12C) C(12) Z H(12C) H(12A) Y H(13) C(13) Z H(13) C(9) Y H(16A) C(16) Z H(16A) H(16B) Y H(16B) C(16) Z H(16B) H(16A) Y H(16C) C(16) Z H(16C) H(16B) Y H(15) C(15) Z H(15) C(17) Y H(17A) C(17) Z H(17A) H(2') Y H(17B) C(17) Z H(17B) H(17C) Y H(17C) C(17) Z H(17C) H(17B) Y H(18) C(18) Z H(18) C(19) Y H(19) C(19) Z H(19) C(20) Y H(20) C(20) Z H(20) C(19) Y H(34) C(34) Z H(34) C(33) Y H(35A) C(35) Z H(35A) H(35C) Y H(35B) C(35) Z H(35B) H(35C) Y H(35C) C(35) Z H(35C) H(35A) Y H(36A) C(36) Z H(36A) H(4') Y H(36B) C(36) Z H(36B) H(36A) Y H(36C) C(36) Z H(36C) H(36A) Y H(41) C(41) Z H(41) C(43) Y H(42A) C(42) Z H(42A) H(3') Y H(42B) C(42) Z H(42B) H(42C) Y H(42C) C(42) Z H(42C) H(42B) Y H(43A) C(43) Z H(43A) H(43C) Y H(43B) C(43) Z H(43B) H(43C) Y H(43C) C(43) Z H(43C) H(43A) Y H(44) C(44) Z H(44) C(40) Y H(46) C(46) Z H(46) C(48) Y H(47A) C(47) Z H(47A) H(47C) Y H(47B) C(47) Z H(47B) H(47C) Y H(47C) C(47) Z H(47C) H(47B) Y H(48A) C(48) Z H(48A) H(48B) Y H(48B) C(48) Z H(48B) H(48A) Y H(48C) C(48) Z H(48C) H(48A) Y H(49) C(49) Z H(49) C(45) Y H(51) C(51) Z H(51) C(50) Y H(52A) C(52) Z H(52A) H(52B) Y H(52B) C(52) Z H(52B) H(52A) Y H(52C) C(52) Z H(52C) H(52A) Y H(53A) C(53) Z H(53A) H(53C) Y H(53B) C(53) Z H(53B) H(53A) Y H(53C) C(53) Z H(53C) H(53A) Y H(54) C(54) Z H(54) C(55) Y H(55) C(55) Z H(55) C(56) Y H(56) C(56) Z H(56) C(55) Y H(60) C(60) Z H(60) C(59) Y H(61A) C(61) Z H(61A) H(61C) Y H(61B) C(61) Z H(61B) H(61A) Y H(61C) C(61) Z H(61C) H(61A) Y H(62A) C(62) Z H(62A) H(62C) Y H(62B) C(62) Z H(62B) H(62C) Y H(62C) C(62) Z H(62C) H(62B) Y H(63) C(63) Z H(63) C(64) Y H(65) C(65) Z H(65) C(66) Y H(66A) C(66) Z H(66A) H(66B) Y H(66B) C(66) Z H(66B) H(66C) Y H(66C) C(66) Z H(66C) H(66B) Y H(67A) C(67) Z H(67A) H(67C) Y H(67B) C(67) Z H(67B) H(67C) Y H(67C) C(67) Z H(67C) H(67A) Y H(68) C(68) Z H(68) C(64) Y H(70) C(70) Z H(70) C(71) Y H(71A) C(71) Z H(71A) H(71B) Y H(71B) C(71) Z H(71B) H(1') Y H(71C) C(71) Z H(71C) H(71B) Y H(72A) C(72) Z H(72A) H(72C) Y H(72B) C(72) Z H(72B) H(72A) Y H(72C) C(72) Z H(72C) H(72A) Y H(27) C(27) Z H(27) C(28) Y H(26A) C(26) Z H(26A) C(22) Y H(26B) C(26) Z H(26B) C(26') Y H(26C) C(26) Z H(26C) C(22) Y H(25A) C(25) Z H(25A) C(24) Y H(25B) C(25) Z H(25B) C(25') Y H(25C) C(25) Z H(25C) C(24) Y H(24) C(24) Z H(24) C(29) Y H(29) C(29) Z H(29) H(31E) Y H(30A) C(30) Z H(30A) C(31) Y H(30B) C(30) Z H(30B) C(31) Y H(30C) C(30) Z H(30C) C(30') Y H(31A) C(31) Z H(31A) C(32) Y H(31B) C(31) Z H(31B) H(31F) Y H(31C) C(31) Z H(31C) C(32) Y H(32) C(32) Z H(32) C(33) Y H(27') C(27') Z H(27') C(28') Y H(32') C(32') Z H(32') C(33) Y H(29') C(29') Z H(29') C(30') Y H(30D) C(30') Z H(30D) C(31') Y H(30E) C(30') Z H(30E) C(31') Y H(30F) C(30') Z H(30F) H(29) Y H(31D) C(31') Z H(31D) C(31) Y H(31E) C(31') Z H(31E) H(29) Y H(31F) C(31') Z H(31F) C(31) Y H(24') C(24') Z H(24') C(25') Y H(25D) C(25) Z H(25D) C(24) Y H(25E) C(25') Z H(25E) C(26') Y H(25F) C(25') Z H(25F) C(26') Y H(26D) C(26') Z H(26D) C(26) Y H(26E) C(26') Z H(26E) C(1A) Y H(26F) C(26') Z H(26F) C(22) Y H(101) C(1A) Z H(101) H(102) Y H(102) C(1A) Z H(102) H(101) Y H(103) C(1A) Z H(103) H(101) Y H(1C) C(1C) Z H(1C) H(104) Y H(104) C(1C) Z H(104) H(1C) Y H(1B) C(1B) Z H(1B) H(105) Y H(105) C(1B) Z H(105) H(1B) Y H(1D) C(1D) Z H(1D) H(106) Y H(106) C(1D) Z H(106) H(1D) Y H(107) C(1E) Z H(107) H(109) Y H(108) C(1E) Z H(108) H(109) Y H(109) C(1E) Z H(109) H(108) Y H(116) C(2A) Z H(116) C(2E) Y H(117) C(2A) Z H(117) H(127) Y H(118) C(2A) Z H(118) C(3A) Y H(110) C(2E) Z H(110) H(115) Y H(111) C(2E) Z H(111) H(113) Y H(112) C(2E) Z H(112) C(3E) Y H(119) C(2B) Z H(119) C(2C) Y H(120) C(2B) Z H(120) C(2C) Y H(121) C(2C) Z H(121) H(131) Y H(122) C(2C) Z H(122) C(3C) Y H(123) C(2D) Z H(123) C(3A) Y H(124) C(2D) Z H(124) C(3A) Y H(125) C(3A) Z H(125) C(3C) Y H(126) C(3A) Z H(126) C(2A) Y H(127) C(3A) Z H(127) C(2A) Y H(128) C(3C) Z H(128) C(3B) Y H(129) C(3C) Z H(129) C(3B) Y H(130) C(3B) Z H(130) C(3D) Y H(131) C(3B) Z H(131) H(121) Y H(132) C(3D) Z H(132) H(110) Y H(133) C(3D) Z H(133) H(123) Y H(113) C(3E) Z H(113) C(2E) Y H(114) C(3E) Z H(114) H(112) Y H(115) C(3E) Z H(115) H(1) Y #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag SI(2) SI(3) 1.7700(8) 1_555 1_555 yes SI(2) SI(4) 1.8196(8) 1_555 1_555 yes SI(2) O(3) 1.586(10) 1_555 1_555 yes SI(2) O(4) 1.598(11) 1_555 1_555 yes SI(2) N(1) 1.7743(19) 1_555 1_555 yes SI(2) N(2) 1.768(2) 1_555 1_555 yes SI(1) SI(3) 1.7689(8) 1_555 1_555 yes SI(1) SI(4) 1.8101(8) 1_555 1_555 yes SI(1) O(1) 1.627(2) 1_555 1_555 yes SI(1) O(2) 1.627(2) 1_555 1_555 yes SI(1) N(1) 1.733(2) 1_555 1_555 yes SI(1) N(2) 1.7431(19) 1_555 1_555 yes SI(3) O(1') 1.622207 1_555 1_555 yes SI(3) O(2') 1.625612 1_555 1_555 yes SI(3) N(1) 1.7365(19) 1_555 1_555 yes SI(3) N(2) 1.740(2) 1_555 1_555 yes SI(4) O(3') 1.613188 1_555 1_555 yes SI(4) O(4') 1.615824 1_555 1_555 yes SI(4) N(1) 1.761(2) 1_555 1_555 yes SI(4) N(2) 1.7780(19) 1_555 1_555 yes O(1) H(1) 0.9595 1_555 1_555 yes O(2) H(2) 0.9595 1_555 1_555 yes O(3) H(3) 0.9570 1_555 1_555 yes O(4) H(4) 0.9590 1_555 1_555 yes O(1') H(1') 0.9598 1_555 1_555 yes O(2') H(2') 0.9598 1_555 1_555 yes O(3') H(3') 0.9598 1_555 1_555 yes O(4') H(4') 0.9598 1_555 1_555 yes N(1) C(1) 1.405(3) 1_555 1_555 yes N(2) C(37) 1.403(3) 1_555 1_555 yes C(1) C(2) 1.417(3) 1_555 1_555 yes C(1) C(21) 1.418(3) 1_555 1_555 yes C(2) C(3) 1.499(3) 1_555 1_555 yes C(2) C(18) 1.390(4) 1_555 1_555 yes C(3) C(4) 1.414(4) 1_555 1_555 yes C(3) C(14) 1.414(4) 1_555 1_555 yes C(4) C(8) 1.392(4) 1_555 1_555 yes C(4) C(5) 1.524(7) 1_555 1_555 yes C(8) C(9) 1.395(4) 1_555 1_555 yes C(8) H(8) 1.081 1_555 1_555 yes C(7) C(5) 1.531(5) 1_555 1_555 yes C(7) H(7A) 1.091 1_555 1_555 yes C(7) H(7B) 1.092 1_555 1_555 yes C(7) H(7C) 1.091 1_555 1_555 yes C(6) C(5) 1.526(5) 1_555 1_555 yes C(6) H(6A) 1.092 1_555 1_555 yes C(6) H(6B) 1.093 1_555 1_555 yes C(6) H(6C) 1.090 1_555 1_555 yes C(5) H(5) 1.094 1_555 1_555 yes C(9) C(10) 1.523(6) 1_555 1_555 yes C(9) C(13) 1.390(4) 1_555 1_555 yes C(10) C(11) 1.497(6) 1_555 1_555 yes C(10) C(12) 1.518(5) 1_555 1_555 yes C(10) H(10) 1.094 1_555 1_555 yes C(11) H(11A) 1.089 1_555 1_555 yes C(11) H(11B) 1.092 1_555 1_555 yes C(11) H(11C) 1.092 1_555 1_555 yes C(12) H(12A) 1.093 1_555 1_555 yes C(12) H(12B) 1.091 1_555 1_555 yes C(12) H(12C) 1.090 1_555 1_555 yes C(14) C(13) 1.387(4) 1_555 1_555 yes C(14) C(15) 1.521(4) 1_555 1_555 yes C(13) H(13) 1.081 1_555 1_555 yes C(16) C(15) 1.512(4) 1_555 1_555 yes C(16) H(16A) 1.092 1_555 1_555 yes C(16) H(16B) 1.089 1_555 1_555 yes C(16) H(16C) 1.092 1_555 1_555 yes C(15) C(17) 1.505(4) 1_555 1_555 yes C(15) H(15) 1.093 1_555 1_555 yes C(17) H(17A) 1.090 1_555 1_555 yes C(17) H(17B) 1.091 1_555 1_555 yes C(17) H(17C) 1.093 1_555 1_555 yes C(18) C(19) 1.391(7) 1_555 1_555 yes C(18) H(18) 1.082 1_555 1_555 yes C(19) C(20) 1.410(7) 1_555 1_555 yes C(19) H(19) 1.080 1_555 1_555 yes C(20) C(21) 1.379(4) 1_555 1_555 yes C(20) H(20) 1.081 1_555 1_555 yes C(21) C(22) 1.504(2) 1_555 1_555 yes C(21) C(22') 1.507(2) 1_555 1_555 yes C(34) C(35) 1.535(4) 1_555 1_555 yes C(34) C(36) 1.520(4) 1_555 1_555 yes C(34) C(33) 1.485(3) 1_555 1_555 yes C(34) H(34) 1.093 1_555 1_555 yes C(35) H(35A) 1.092 1_555 1_555 yes C(35) H(35B) 1.091 1_555 1_555 yes C(35) H(35C) 1.092 1_555 1_555 yes C(37) C(38) 1.421(5) 1_555 1_555 yes C(37) C(57) 1.419(4) 1_555 1_555 yes C(36) H(36A) 1.091 1_555 1_555 yes C(36) H(36B) 1.090 1_555 1_555 yes C(36) H(36C) 1.091 1_555 1_555 yes C(38) C(39) 1.496(6) 1_555 1_555 yes C(38) C(54) 1.388(10) 1_555 1_555 yes C(39) C(40) 1.400(9) 1_555 1_555 yes C(39) C(50) 1.407(6) 1_555 1_555 yes C(40) C(41) 1.516(8) 1_555 1_555 yes C(40) C(44) 1.400(9) 1_555 1_555 yes C(41) C(42) 1.523(10) 1_555 1_555 yes C(41) C(43) 1.520(10) 1_555 1_555 yes C(41) H(41) 1.094 1_555 1_555 yes C(42) H(42A) 1.089 1_555 1_555 yes C(42) H(42B) 1.091 1_555 1_555 yes C(42) H(42C) 1.091 1_555 1_555 yes C(43) H(43A) 1.091 1_555 1_555 yes C(43) H(43B) 1.089 1_555 1_555 yes C(43) H(43C) 1.085 1_555 1_555 yes C(44) C(45) 1.390(10) 1_555 1_555 yes C(44) H(44) 1.082 1_555 1_555 yes C(45) C(46) 1.524(8) 1_555 1_555 yes C(45) C(49) 1.390(10) 1_555 1_555 yes C(46) C(47) 1.495(11) 1_555 1_555 yes C(46) C(48) 1.520(13) 1_555 1_555 yes C(46) H(46) 1.093 1_555 1_555 yes C(47) H(47A) 1.087 1_555 1_555 yes C(47) H(47B) 1.094 1_555 1_555 yes C(47) H(47C) 1.094 1_555 1_555 yes C(48) H(48A) 1.082 1_555 1_555 yes C(48) H(48B) 1.088 1_555 1_555 yes C(48) H(48C) 1.087 1_555 1_555 yes C(49) C(50) 1.405(9) 1_555 1_555 yes C(49) H(49) 1.079 1_555 1_555 yes C(50) C(51) 1.535(9) 1_555 1_555 yes C(51) C(52) 1.538(8) 1_555 1_555 yes C(51) C(53) 1.530(9) 1_555 1_555 yes C(51) H(51) 1.094 1_555 1_555 yes C(52) H(52A) 1.091 1_555 1_555 yes C(52) H(52B) 1.092 1_555 1_555 yes C(52) H(52C) 1.091 1_555 1_555 yes C(53) H(53A) 1.090 1_555 1_555 yes C(53) H(53B) 1.092 1_555 1_555 yes C(53) H(53C) 1.089 1_555 1_555 yes C(54) C(55) 1.392(11) 1_555 1_555 yes C(54) H(54) 1.081 1_555 1_555 yes C(55) C(56) 1.394(12) 1_555 1_555 yes C(55) H(55) 1.078 1_555 1_555 yes C(56) C(57) 1.405(10) 1_555 1_555 yes C(56) H(56) 1.079 1_555 1_555 yes C(57) C(58) 1.496(5) 1_555 1_555 yes C(58) C(59) 1.402(6) 1_555 1_555 yes C(58) C(69) 1.419(6) 1_555 1_555 yes C(59) C(60) 1.513(11) 1_555 1_555 yes C(59) C(63) 1.402(11) 1_555 1_555 yes C(60) C(61) 1.523(12) 1_555 1_555 yes C(60) H(60) 1.098 1_555 1_555 yes C(61) H(61A) 1.084 1_555 1_555 yes C(61) H(61B) 1.087 1_555 1_555 yes C(61) H(61C) 1.087 1_555 1_555 yes C(62) H(62A) 1.090 1_555 1_555 yes C(62) H(62B) 1.086 1_555 1_555 yes C(62) H(62C) 1.090 1_555 1_555 yes C(63) C(64) 1.399(13) 1_555 1_555 yes C(63) H(63) 1.080 1_555 1_555 yes C(64) C(65) 1.525(11) 1_555 1_555 yes C(64) C(68) 1.387(12) 1_555 1_555 yes C(65) C(66) 1.513(13) 1_555 1_555 yes C(65) C(67) 1.535(10) 1_555 1_555 yes C(65) H(65) 1.096 1_555 1_555 yes C(66) H(66A) 1.084 1_555 1_555 yes C(66) H(66B) 1.086 1_555 1_555 yes C(66) H(66C) 1.086 1_555 1_555 yes C(67) H(67A) 1.094 1_555 1_555 yes C(67) H(67B) 1.089 1_555 1_555 yes C(67) H(67C) 1.090 1_555 1_555 yes C(68) C(69) 1.388(10) 1_555 1_555 yes C(68) H(68) 1.080 1_555 1_555 yes C(69) C(70) 1.521(9) 1_555 1_555 yes C(70) C(71) 1.524(9) 1_555 1_555 yes C(70) C(72) 1.531(8) 1_555 1_555 yes C(70) H(70) 1.093 1_555 1_555 yes C(71) H(71A) 1.090 1_555 1_555 yes C(71) H(71B) 1.087 1_555 1_555 yes C(71) H(71C) 1.088 1_555 1_555 yes C(72) H(72A) 1.092 1_555 1_555 yes C(72) H(72B) 1.093 1_555 1_555 yes C(72) H(72C) 1.091 1_555 1_555 yes C(28) C(29) 1.520446 1_555 1_555 yes C(27) H(27) 1.082 1_555 1_555 yes C(26) C(24) 1.511154 1_555 1_555 yes C(26) H(26A) 1.091 1_555 1_555 yes C(26) H(26B) 1.091 1_555 1_555 yes C(26) H(26C) 1.091 1_555 1_555 yes C(22) C(23) 1.422161 1_555 1_555 yes C(23) C(24) 1.523319 1_555 1_555 yes C(25) H(25A) 1.091 1_555 1_555 yes C(25) H(25B) 1.091 1_555 1_555 yes C(25) H(25C) 1.091 1_555 1_555 yes C(24) H(24) 1.093 1_555 1_555 yes C(29) C(30) 1.518865 1_555 1_555 yes C(29) C(31) 1.523102 1_555 1_555 yes C(29) H(29) 1.093 1_555 1_555 yes C(30) H(30A) 1.091 1_555 1_555 yes C(30) H(30B) 1.091 1_555 1_555 yes C(30) H(30C) 1.091 1_555 1_555 yes C(31) H(31A) 1.091 1_555 1_555 yes C(31) H(31B) 1.091 1_555 1_555 yes C(31) H(31C) 1.091 1_555 1_555 yes C(32) C(33) 1.398558 1_555 1_555 yes C(32) H(32) 1.082 1_555 1_555 yes C(22') C(23') 1.389524 1_555 1_555 yes C(23') C(24') 1.476339 1_555 1_555 yes C(27') C(28') 1.389678 1_555 1_555 yes C(27') H(27') 1.082 1_555 1_555 yes C(28') C(32') 1.389526 1_555 1_555 yes C(32') C(33') 1.389819 1_555 1_555 yes C(32') H(32') 1.082 1_555 1_555 yes C(29') H(29') 1.093 1_555 1_555 yes C(30') H(30D) 1.091 1_555 1_555 yes C(30') H(30E) 1.091 1_555 1_555 yes C(30') H(30F) 1.091 1_555 1_555 yes C(31') H(31A) 1.094 1_555 1_555 yes C(31') H(31D) 1.091 1_555 1_555 yes C(31') H(31E) 1.091 1_555 1_555 yes C(31') H(31F) 1.091 1_555 1_555 yes C(24') C(25') 1.433079 1_555 1_555 yes C(24') H(24') 1.008 1_555 1_555 yes C(25') H(25C) 1.114 1_555 1_555 yes C(25') H(25D) 1.091 1_555 1_555 yes C(25') H(25E) 1.091 1_555 1_555 yes C(25') H(25F) 1.091 1_555 1_555 yes C(26') H(26D) 1.091 1_555 1_555 yes C(26') H(26E) 1.091 1_555 1_555 yes C(26') H(26F) 1.091 1_555 1_555 yes C(1A) C(1B) 1.451415 1_555 1_555 yes C(1A) H(101) 1.091 1_555 1_555 yes C(1A) H(102) 1.091 1_555 1_555 yes C(1A) H(103) 1.091 1_555 1_555 yes C(1C) C(1B) 1.434167 1_555 1_555 yes C(1C) C(1D) 1.442525 1_555 1_555 yes C(1C) H(1C) 1.094 1_555 1_555 yes C(1C) H(104) 1.094 1_555 1_555 yes C(1B) H(1B) 1.094 1_555 1_555 yes C(1B) H(105) 1.094 1_555 1_555 yes C(1D) C(1E) 1.449647 1_555 1_555 yes C(1D) H(1D) 1.094 1_555 1_555 yes C(1D) H(106) 1.094 1_555 1_555 yes C(1E) H(107) 1.091 1_555 1_555 yes C(1E) H(108) 1.091 1_555 1_555 yes C(1E) H(109) 1.091 1_555 1_555 yes C(2A) C(2B) 1.441704 1_555 1_555 yes C(2A) H(116) 1.091 1_555 1_555 yes C(2A) H(117) 1.091 1_555 1_555 yes C(2A) H(118) 1.091 1_555 1_555 yes C(2A) H(126) 1.091 1_555 1_555 yes C(2A) H(127) 1.091 1_555 1_555 yes C(2E) C(2D) 1.429267 1_555 1_555 yes C(2E) H(110) 1.091 1_555 1_555 yes C(2E) H(111) 1.091 1_555 1_555 yes C(2E) H(112) 1.091 1_555 1_555 yes C(2E) H(113) 1.091 1_555 1_555 yes C(2B) C(2C) 1.438415 1_555 1_555 yes C(2B) H(119) 1.094 1_555 1_555 yes C(2B) H(120) 1.094 1_555 1_555 yes C(2B) H(130) 1.094 1_555 1_555 yes C(2C) C(2D) 1.410797 1_555 1_555 yes C(2C) H(121) 1.094 1_555 1_555 yes C(2C) H(122) 1.094 1_555 1_555 yes C(2D) H(123) 1.094 1_555 1_555 yes C(2D) H(124) 1.094 1_555 1_555 yes C(2D) H(133) 1.094 1_555 1_555 yes C(3A) C(3B) 1.440208 1_555 1_555 yes C(3A) C(3D) 1.453771 1_555 2_555 yes C(3A) H(125) 1.091 1_555 1_555 yes C(3A) H(126) 1.092 1_555 1_555 yes C(3C) C(3B) 1.415603 1_555 1_555 yes C(3C) C(3D) 1.412754 1_555 1_555 yes C(3C) H(128) 1.093 1_555 1_555 yes C(3C) H(129) 1.093 1_555 1_555 yes C(3B) H(131) 1.093 1_555 1_555 yes C(3D) C(3E) 1.440462 1_555 1_555 yes C(3D) H(132) 1.094 1_555 1_555 yes C(3E) H(113) 1.067 1_555 1_555 yes C(3E) H(114) 1.091 1_555 1_555 yes C(3E) H(115) 1.091 1_555 1_555 yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag SI(3) SI(2) SI(4) 89.78(3) 1_555 1_555 1_555 yes SI(3) SI(2) O(3) 79.1(4) 1_555 1_555 1_555 yes SI(3) SI(2) O(4) 157.8(4) 1_555 1_555 1_555 yes SI(3) SI(2) N(1) 58.67(7) 1_555 1_555 1_555 yes SI(3) SI(2) N(2) 58.94(7) 1_555 1_555 1_555 yes SI(4) SI(2) O(3) 157.1(4) 1_555 1_555 1_555 yes SI(4) SI(2) O(4) 78.6(4) 1_555 1_555 1_555 yes SI(4) SI(2) N(1) 58.67(7) 1_555 1_555 1_555 yes SI(4) SI(2) N(2) 59.40(7) 1_555 1_555 1_555 yes O(3) SI(2) O(4) 117.9(6) 1_555 1_555 1_555 yes O(3) SI(2) N(1) 98.6(4) 1_555 1_555 1_555 yes O(3) SI(2) N(2) 127.1(4) 1_555 1_555 1_555 yes O(4) SI(2) N(1) 126.5(4) 1_555 1_555 1_555 yes O(4) SI(2) N(2) 98.9(4) 1_555 1_555 1_555 yes N(1) SI(2) N(2) 86.45(9) 1_555 1_555 1_555 yes SI(3) SI(1) SI(4) 90.12(3) 1_555 1_555 1_555 yes SI(3) SI(1) O(1) 164.31(9) 1_555 1_555 1_555 yes SI(3) SI(1) O(2) 79.70(8) 1_555 1_555 1_555 yes SI(3) SI(1) N(1) 59.45(7) 1_555 1_555 1_555 yes SI(3) SI(1) N(2) 59.41(7) 1_555 1_555 1_555 yes SI(4) SI(1) O(1) 79.07(9) 1_555 1_555 1_555 yes SI(4) SI(1) O(2) 165.47(8) 1_555 1_555 1_555 yes SI(4) SI(1) N(1) 59.57(7) 1_555 1_555 1_555 yes SI(4) SI(1) N(2) 60.02(7) 1_555 1_555 1_555 yes O(1) SI(1) O(2) 112.85(12) 1_555 1_555 1_555 yes O(1) SI(1) N(1) 104.98(10) 1_555 1_555 1_555 yes O(1) SI(1) N(2) 122.17(11) 1_555 1_555 1_555 yes O(2) SI(1) N(1) 121.60(11) 1_555 1_555 1_555 yes O(2) SI(1) N(2) 105.61(10) 1_555 1_555 1_555 yes N(1) SI(1) N(2) 88.53(9) 1_555 1_555 1_555 yes SI(2) SI(3) SI(1) 91.50(4) 1_555 1_555 1_555 yes SI(2) SI(3) O(1') 166.14(2) 1_555 1_555 1_555 yes SI(2) SI(3) O(2') 77.82(3) 1_555 1_555 1_555 yes SI(2) SI(3) N(1) 60.79(7) 1_555 1_555 1_555 yes SI(2) SI(3) N(2) 60.48(7) 1_555 1_555 1_555 yes SI(1) SI(3) O(1') 79.85(3) 1_555 1_555 1_555 yes SI(1) SI(3) O(2') 164.71(2) 1_555 1_555 1_555 yes SI(1) SI(3) N(1) 59.23(7) 1_555 1_555 1_555 yes SI(1) SI(3) N(2) 59.55(6) 1_555 1_555 1_555 yes O(1') SI(3) O(2') 112.6 1_555 1_555 1_555 yes O(1') SI(3) N(1) 105.36(6) 1_555 1_555 1_555 yes O(1') SI(3) N(2) 122.00(6) 1_555 1_555 1_555 yes O(2') SI(3) N(1) 122.06(6) 1_555 1_555 1_555 yes O(2') SI(3) N(2) 105.32(6) 1_555 1_555 1_555 yes N(1) SI(3) N(2) 88.49(9) 1_555 1_555 1_555 yes SI(2) SI(4) SI(1) 88.60(4) 1_555 1_555 1_555 yes SI(2) SI(4) O(3') 79.10(3) 1_555 1_555 1_555 yes SI(2) SI(4) O(4') 157.85(2) 1_555 1_555 1_555 yes SI(2) SI(4) N(1) 59.38(6) 1_555 1_555 1_555 yes SI(2) SI(4) N(2) 58.86(7) 1_555 1_555 1_555 yes SI(1) SI(4) O(3') 156.67(2) 1_555 1_555 1_555 yes SI(1) SI(4) O(4') 80.56(2) 1_555 1_555 1_555 yes SI(1) SI(4) N(1) 58.03(7) 1_555 1_555 1_555 yes SI(1) SI(4) N(2) 58.12(6) 1_555 1_555 1_555 yes O(3') SI(4) O(4') 117.2 1_555 1_555 1_555 yes O(3') SI(4) N(1) 98.68(6) 1_555 1_555 1_555 yes O(3') SI(4) N(2) 127.37(6) 1_555 1_555 1_555 yes O(4') SI(4) N(1) 126.90(6) 1_555 1_555 1_555 yes O(4') SI(4) N(2) 99.15(6) 1_555 1_555 1_555 yes N(1) SI(4) N(2) 86.55(9) 1_555 1_555 1_555 yes SI(2) N(1) SI(1) 92.58(9) 1_555 1_555 1_555 yes SI(2) N(1) SI(3) 60.54(7) 1_555 1_555 1_555 yes SI(2) N(1) SI(4) 61.95(7) 1_555 1_555 1_555 yes SI(2) N(1) C(1) 132.61(17) 1_555 1_555 1_555 yes SI(1) N(1) SI(3) 61.32(7) 1_555 1_555 1_555 yes SI(1) N(1) SI(4) 62.40(7) 1_555 1_555 1_555 yes SI(1) N(1) C(1) 133.77(16) 1_555 1_555 1_555 yes SI(3) N(1) SI(4) 92.83(9) 1_555 1_555 1_555 yes SI(3) N(1) C(1) 142.60(18) 1_555 1_555 1_555 yes SI(4) N(1) C(1) 124.55(17) 1_555 1_555 1_555 yes SI(2) N(2) SI(1) 92.44(9) 1_555 1_555 1_555 yes SI(2) N(2) SI(3) 60.59(7) 1_555 1_555 1_555 yes SI(2) N(2) SI(4) 61.74(7) 1_555 1_555 1_555 yes SI(2) N(2) C(37) 132.31(17) 1_555 1_555 1_555 yes SI(1) N(2) SI(3) 61.03(7) 1_555 1_555 1_555 yes SI(1) N(2) SI(4) 61.86(7) 1_555 1_555 1_555 yes SI(1) N(2) C(37) 134.53(18) 1_555 1_555 1_555 yes SI(3) N(2) SI(4) 92.11(9) 1_555 1_555 1_555 yes SI(3) N(2) C(37) 128.20(18) 1_555 1_555 1_555 yes SI(4) N(2) C(37) 139.66(19) 1_555 1_555 1_555 yes N(1) C(1) C(2) 120.7(2) 1_555 1_555 1_555 yes N(1) C(1) C(21) 121.7(2) 1_555 1_555 1_555 yes C(2) C(1) C(21) 117.6(2) 1_555 1_555 1_555 yes C(1) C(2) C(3) 121.9(2) 1_555 1_555 1_555 yes C(1) C(2) C(18) 120.7(3) 1_555 1_555 1_555 yes C(3) C(2) C(18) 117.3(2) 1_555 1_555 1_555 yes C(2) C(3) C(4) 121.0(2) 1_555 1_555 1_555 yes C(2) C(3) C(14) 119.2(2) 1_555 1_555 1_555 yes C(4) C(3) C(14) 119.6(3) 1_555 1_555 1_555 yes C(3) C(4) C(8) 118.8(3) 1_555 1_555 1_555 yes C(3) C(4) C(5) 121.8(3) 1_555 1_555 1_555 yes C(8) C(4) C(5) 119.4(3) 1_555 1_555 1_555 yes C(4) C(8) C(9) 122.1(3) 1_555 1_555 1_555 yes C(4) C(5) C(7) 109.3(3) 1_555 1_555 1_555 yes C(4) C(5) C(6) 113.2(3) 1_555 1_555 1_555 yes C(7) C(5) C(6) 109.5(3) 1_555 1_555 1_555 yes C(8) C(9) C(10) 118.8(3) 1_555 1_555 1_555 yes C(8) C(9) C(13) 118.1(3) 1_555 1_555 1_555 yes C(10) C(9) C(13) 123.1(3) 1_555 1_555 1_555 yes C(9) C(10) C(11) 113.8(3) 1_555 1_555 1_555 yes C(9) C(10) C(12) 110.6(3) 1_555 1_555 1_555 yes C(11) C(10) C(12) 110.0(4) 1_555 1_555 1_555 yes C(3) C(14) C(13) 119.1(2) 1_555 1_555 1_555 yes C(3) C(14) C(15) 120.5(2) 1_555 1_555 1_555 yes C(13) C(14) C(15) 120.2(2) 1_555 1_555 1_555 yes C(9) C(13) C(14) 122.1(3) 1_555 1_555 1_555 yes C(14) C(15) C(16) 109.7(2) 1_555 1_555 1_555 yes C(14) C(15) C(17) 114.4(2) 1_555 1_555 1_555 yes C(16) C(15) C(17) 111.1(3) 1_555 1_555 1_555 yes C(2) C(18) C(19) 121.9(3) 1_555 1_555 1_555 yes C(18) C(19) C(20) 117.1(4) 1_555 1_555 1_555 yes C(19) C(20) C(21) 122.4(3) 1_555 1_555 1_555 yes C(1) C(21) C(20) 120.3(2) 1_555 1_555 1_555 yes C(1) C(21) C(22) 121.26(19) 1_555 1_555 1_555 yes C(1) C(21) C(22') 128.27(19) 1_555 1_555 1_555 yes C(20) C(21) C(22) 118.2(2) 1_555 1_555 1_555 yes C(20) C(21) C(22') 111.5(2) 1_555 1_555 1_555 yes C(35) C(34) C(36) 109.3(3) 1_555 1_555 1_555 yes C(35) C(34) C(33) 109.4(2) 1_555 1_555 1_555 yes C(36) C(34) C(33) 114.1(2) 1_555 1_555 1_555 yes N(2) C(37) C(38) 121.3(2) 1_555 1_555 1_555 yes N(2) C(37) C(57) 121.1(3) 1_555 1_555 1_555 yes C(38) C(37) C(57) 117.6(3) 1_555 1_555 1_555 yes C(37) C(38) C(39) 122.7(3) 1_555 1_555 1_555 yes C(37) C(38) C(54) 121.0(4) 1_555 1_555 1_555 yes C(39) C(38) C(54) 116.2(4) 1_555 1_555 1_555 yes C(38) C(39) C(40) 119.0(4) 1_555 1_555 1_555 yes C(38) C(39) C(50) 120.4(5) 1_555 1_555 1_555 yes C(40) C(39) C(50) 120.4(4) 1_555 1_555 1_555 yes C(39) C(40) C(41) 121.7(4) 1_555 1_555 1_555 yes C(39) C(40) C(44) 118.4(4) 1_555 1_555 1_555 yes C(41) C(40) C(44) 119.8(4) 1_555 1_555 1_555 yes C(40) C(41) C(42) 113.7(6) 1_555 1_555 1_555 yes C(40) C(41) C(43) 111.3(6) 1_555 1_555 1_555 yes C(42) C(41) C(43) 109.2(5) 1_555 1_555 1_555 yes C(40) C(44) C(45) 122.3(5) 1_555 1_555 1_555 yes C(44) C(45) C(46) 125.1(5) 1_555 1_555 1_555 yes C(44) C(45) C(49) 118.4(4) 1_555 1_555 1_555 yes C(46) C(45) C(49) 116.4(5) 1_555 1_555 1_555 yes C(45) C(46) C(47) 110.8(7) 1_555 1_555 1_555 yes C(45) C(46) C(48) 112.2(7) 1_555 1_555 1_555 yes C(47) C(46) C(48) 110.8(5) 1_555 1_555 1_555 yes C(45) C(49) C(50) 121.2(5) 1_555 1_555 1_555 yes C(39) C(50) C(49) 119.2(5) 1_555 1_555 1_555 yes C(39) C(50) C(51) 121.9(5) 1_555 1_555 1_555 yes C(49) C(50) C(51) 118.8(4) 1_555 1_555 1_555 yes C(50) C(51) C(52) 112.7(6) 1_555 1_555 1_555 yes C(50) C(51) C(53) 109.3(6) 1_555 1_555 1_555 yes C(52) C(51) C(53) 109.5(5) 1_555 1_555 1_555 yes C(38) C(54) C(55) 121.1(8) 1_555 1_555 1_555 yes C(54) C(55) C(56) 118.9(8) 1_555 1_555 1_555 yes C(55) C(56) C(57) 121.2(8) 1_555 1_555 1_555 yes C(37) C(57) C(56) 120.1(5) 1_555 1_555 1_555 yes C(37) C(57) C(58) 122.4(3) 1_555 1_555 1_555 yes C(56) C(57) C(58) 117.4(4) 1_555 1_555 1_555 yes C(57) C(58) C(59) 121.7(3) 1_555 1_555 1_555 yes C(57) C(58) C(69) 118.7(3) 1_555 1_555 1_555 yes C(59) C(58) C(69) 119.5(4) 1_555 1_555 1_555 yes C(58) C(59) C(60) 122.2(5) 1_555 1_555 1_555 yes C(58) C(59) C(63) 119.1(5) 1_555 1_555 1_555 yes C(60) C(59) C(63) 118.7(5) 1_555 1_555 1_555 yes C(59) C(60) C(61) 116.4(7) 1_555 1_555 1_555 yes C(59) C(63) C(64) 121.9(5) 1_555 1_555 1_555 yes C(63) C(64) C(65) 121.8(5) 1_555 1_555 1_555 yes C(63) C(64) C(68) 117.8(5) 1_555 1_555 1_555 yes C(65) C(64) C(68) 120.4(5) 1_555 1_555 1_555 yes C(64) C(65) C(66) 113.1(8) 1_555 1_555 1_555 yes C(64) C(65) C(67) 109.7(8) 1_555 1_555 1_555 yes C(66) C(65) C(67) 112.8(6) 1_555 1_555 1_555 yes C(64) C(68) C(69) 122.4(5) 1_555 1_555 1_555 yes C(58) C(69) C(68) 119.2(4) 1_555 1_555 1_555 yes C(58) C(69) C(70) 120.2(5) 1_555 1_555 1_555 yes C(68) C(69) C(70) 120.3(5) 1_555 1_555 1_555 yes C(69) C(70) C(71) 114.8(6) 1_555 1_555 1_555 yes C(69) C(70) C(72) 108.7(6) 1_555 1_555 1_555 yes C(71) C(70) C(72) 108.8(5) 1_555 1_555 1_555 yes C(27) C(28) C(29) 122.24 1_555 1_555 1_555 yes C(27) C(28) C(32) 118.04 1_555 1_555 1_555 yes C(29) C(28) C(32) 119.69 1_555 1_555 1_555 yes C(28) C(27) C(23) 122.83 1_555 1_555 1_555 yes C(21) C(22) C(23) 120.31(9) 1_555 1_555 1_555 yes C(21) C(22) C(33) 119.19(9) 1_555 1_555 1_555 yes _database_code_depnum_ccdc_archive 'CCDC 882691'