#------------------------------------------------------------------------------ #$Date: 2025-08-20 20:19:29 +0100 (Wed, 20 Aug 2025) $ #$Revision: 301836 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300785.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4300785 loop_ _publ_author_name 'Gerd Fischer' 'Sebastian Herler' 'Peter Mayer' 'Axel Schulz' 'Alexander Villinger' 'Jan J. Weigand' _publ_contact_author_address ; Department Chemie und Biochemie Ludwig-Maximilians Universit\"at Butenandtstra\&se 5-13 (Haus F) D-81377 M\"unchen Bundesrepublik Deutschland ; _publ_contact_author_email lex@cup.uni-muenchen.de _publ_contact_author_fax +49-89-2180-77492 _publ_contact_author_name 'Axel Schulz' _publ_section_title ; Mono-, Di-, and Tricoordinated Phosphorus Attached to a N-N Unit: An Experimental and Theoretical Study ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 1740 _journal_page_last 1751 _journal_paper_doi 10.1021/ic048286m _journal_volume 44 _journal_year 2005 _chemical_formula_moiety 'P C12 H10 S N2, 3(Si C3 H9)' _chemical_formula_sum 'C21 H37 N2 P S Si3' _chemical_formula_weight 464.828 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_author_name 'Mayer, P.' _audit_block_code PPhS_NNSIMe3_in251_schulz _audit_creation_date 28-May-04 _audit_creation_method 'form98_non/compatible with shelxl97-2' _audit_update_record 23-Jun-04 _cell_angle_alpha 90.00 _cell_angle_beta 93.2525(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 8.86530(10) _cell_length_b 37.6480(4) _cell_length_c 16.0046(2) _cell_measurement_reflns_used 20108 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 22.986 _cell_measurement_theta_min 3.134 _cell_volume 5333.10(11) _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_refinement 'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)' _computing_structure_solution ; A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A. Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for crystal structure determination and refinement; J. Appl. Crystallogr. 1999, 32, 115-119. ; _diffrn_ambient_temperature 200(2) _diffrn_detector_area_resol_mean 9 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_orient_matrix_type 'by Nonius Collect from scalepack cell' _diffrn_orient_matrix_UB_11 0.0773527 _diffrn_orient_matrix_UB_12 -0.0141467 _diffrn_orient_matrix_UB_13 0.0335215 _diffrn_orient_matrix_UB_21 0.0604746 _diffrn_orient_matrix_UB_22 -0.0025494 _diffrn_orient_matrix_UB_23 -0.0505353 _diffrn_orient_matrix_UB_31 0.0558942 _diffrn_orient_matrix_UB_32 0.0223361 _diffrn_orient_matrix_UB_33 0.0154630 _diffrn_radiation_collimation 0.35 _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'rotating anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0813 _diffrn_reflns_av_sigmaI/netI 0.0723 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_k_min -41 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 43715 _diffrn_reflns_theta_full 22.97 _diffrn_reflns_theta_max 22.97 _diffrn_reflns_theta_min 3.14 _diffrn_source_current 90.00 _diffrn_source_power 4.050 _diffrn_source_type 'FR 591 generator' _diffrn_source_voltage 45.00 _exptl_absorpt_coefficient_mu 0.326 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.15787(2) _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2000 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.285 _refine_diff_density_min -0.248 _refine_diff_density_rms 0.056 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 505 _refine_ls_number_reflns 7350 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.040 _refine_ls_R_factor_all 0.0900 _refine_ls_R_factor_gt 0.0476 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+1.1752P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1048 _refine_ls_wR_factor_ref 0.1198 _reflns_number_gt 4734 _reflns_number_total 7350 _reflns_threshold_expression >2sigma(I) _cod_data_source_file ic048286msi20050120_015141.cif _cod_data_source_block in251 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 4300785 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S -0.45391(10) 0.23163(3) 0.66268(6) 0.0474(3) Uani 1 1 d . . . S2 S 0.01174(10) 0.02420(3) 0.66277(6) 0.0472(3) Uani 1 1 d . . . P1 P -0.26219(10) 0.21608(2) 0.71415(6) 0.0336(3) Uani 1 1 d . . . P2 P 0.20583(10) 0.03640(2) 0.71732(6) 0.0347(3) Uani 1 1 d . . . Si1 Si 0.07048(11) 0.24572(3) 0.72054(7) 0.0495(3) Uani 1 1 d . . . Si2 Si -0.23009(12) 0.29434(3) 0.84922(6) 0.0469(3) Uani 1 1 d . . . Si3 Si -0.24198(12) 0.31155(3) 0.65920(7) 0.0473(3) Uani 1 1 d . . . Si4 Si 0.52674(10) -0.00038(3) 0.72892(6) 0.0401(3) Uani 1 1 d . . . Si5 Si 0.20453(11) -0.04026(3) 0.85828(6) 0.0396(3) Uani 1 1 d . . . Si6 Si 0.19387(11) -0.06013(3) 0.66939(6) 0.0394(3) Uani 1 1 d . . . N1 N -0.1296(3) 0.24826(7) 0.72946(15) 0.0317(7) Uani 1 1 d . . . N2 N -0.1902(3) 0.28416(7) 0.74575(16) 0.0343(7) Uani 1 1 d . . . N3 N 0.3254(3) 0.00192(6) 0.73638(16) 0.0309(7) Uani 1 1 d . . . N4 N 0.2507(3) -0.03228(7) 0.75468(16) 0.0313(7) Uani 1 1 d . . . C1 C -0.1750(4) 0.18263(9) 0.6511(2) 0.0367(9) Uani 1 1 d . . . C2 C -0.1952(4) 0.18504(10) 0.5646(2) 0.0479(10) Uani 1 1 d . . . H2 H -0.2524 0.2041 0.5402 0.057 Uiso 1 1 calc R . . C3 C -0.1330(5) 0.15996(11) 0.5135(3) 0.0589(12) Uani 1 1 d . . . H3 H -0.1473 0.1619 0.4544 0.071 Uiso 1 1 calc R . . C4 C -0.0516(5) 0.13255(12) 0.5477(3) 0.0734(14) Uani 1 1 d . . . H4 H -0.0083 0.1155 0.5125 0.088 Uiso 1 1 calc R . . C5 C -0.0314(5) 0.12939(11) 0.6331(3) 0.0793(15) Uani 1 1 d . . . H5 H 0.0262 0.1102 0.6566 0.095 Uiso 1 1 calc R . . C6 C -0.0949(5) 0.15408(10) 0.6853(3) 0.0604(12) Uani 1 1 d . . . H6 H -0.0833 0.1514 0.7443 0.073 Uiso 1 1 calc R . . C7 C -0.2922(4) 0.19334(9) 0.8123(2) 0.0428(10) Uani 1 1 d . . . C8 C -0.1845(5) 0.19247(11) 0.8777(3) 0.0638(12) Uani 1 1 d . . . H8 H -0.0894 0.2036 0.8726 0.077 Uiso 1 1 calc R . . C9 C -0.2167(7) 0.17495(14) 0.9517(3) 0.0922(18) Uani 1 1 d . . . H9 H -0.1431 0.1746 0.9973 0.111 Uiso 1 1 calc R . . C10 C -0.3511(9) 0.15851(15) 0.9595(4) 0.109(3) Uani 1 1 d . . . H10 H -0.3704 0.1466 1.0101 0.131 Uiso 1 1 calc R . . C11 C -0.4585(7) 0.15898(13) 0.8953(4) 0.0965(19) Uani 1 1 d . . . H11 H -0.5527 0.1475 0.9011 0.116 Uiso 1 1 calc R . . C12 C -0.4300(5) 0.17643(10) 0.8210(3) 0.0618(12) Uani 1 1 d . . . H12 H -0.5049 0.1768 0.7761 0.074 Uiso 1 1 calc R . . C13 C 0.1524(4) 0.29044(11) 0.7365(3) 0.0901(16) Uani 1 1 d . . . H13A H 0.1257 0.2997 0.7910 0.135 Uiso 1 1 calc R . . H13B H 0.1123 0.3063 0.6921 0.135 Uiso 1 1 calc R . . H13C H 0.2625 0.2891 0.7349 0.135 Uiso 1 1 calc R . . C14 C 0.1243(4) 0.23063(12) 0.6163(2) 0.0777(15) Uani 1 1 d . . . H14A H 0.0827 0.2069 0.6050 0.117 Uiso 1 1 calc R . . H14B H 0.2347 0.2298 0.6153 0.117 Uiso 1 1 calc R . . H14C H 0.0841 0.2472 0.5734 0.117 Uiso 1 1 calc R . . C15 C 0.1663(4) 0.21571(13) 0.7987(3) 0.0858(16) Uani 1 1 d . . . H15A H 0.1391 0.2225 0.8550 0.129 Uiso 1 1 calc R . . H15B H 0.2760 0.2176 0.7950 0.129 Uiso 1 1 calc R . . H15C H 0.1345 0.1912 0.7874 0.129 Uiso 1 1 calc R . . C16 C -0.0747(5) 0.28102(12) 0.9259(2) 0.0810(15) Uani 1 1 d . . . H16A H 0.0209 0.2910 0.9089 0.121 Uiso 1 1 calc R . . H16B H -0.0673 0.2551 0.9276 0.121 Uiso 1 1 calc R . . H16C H -0.0959 0.2900 0.9815 0.121 Uiso 1 1 calc R . . C17 C -0.4129(4) 0.27563(10) 0.8791(2) 0.0625(12) Uani 1 1 d . . . H17A H -0.4102 0.2497 0.8743 0.094 Uiso 1 1 calc R . . H17B H -0.4947 0.2851 0.8418 0.094 Uiso 1 1 calc R . . H17C H -0.4302 0.2822 0.9370 0.094 Uiso 1 1 calc R . . C18 C -0.2441(5) 0.34351(10) 0.8590(3) 0.0819(15) Uani 1 1 d . . . H18A H -0.1495 0.3544 0.8432 0.123 Uiso 1 1 calc R . . H18B H -0.2622 0.3498 0.9170 0.123 Uiso 1 1 calc R . . H18C H -0.3279 0.3522 0.8220 0.123 Uiso 1 1 calc R . . C19 C -0.4435(4) 0.32522(10) 0.6601(3) 0.0709(13) Uani 1 1 d . . . H19A H -0.4620 0.3363 0.7139 0.106 Uiso 1 1 calc R . . H19B H -0.5084 0.3043 0.6520 0.106 Uiso 1 1 calc R . . H19C H -0.4663 0.3422 0.6148 0.106 Uiso 1 1 calc R . . C20 C -0.2052(5) 0.29056(10) 0.5582(2) 0.0635(12) Uani 1 1 d . . . H20A H -0.0989 0.2834 0.5583 0.095 Uiso 1 1 calc R . . H20B H -0.2274 0.3075 0.5127 0.095 Uiso 1 1 calc R . . H20C H -0.2698 0.2696 0.5498 0.095 Uiso 1 1 calc R . . C21 C -0.1308(5) 0.35411(10) 0.6615(3) 0.0816(15) Uani 1 1 d . . . H21A H -0.1464 0.3668 0.7138 0.122 Uiso 1 1 calc R . . H21B H -0.1650 0.3690 0.6139 0.122 Uiso 1 1 calc R . . H21C H -0.0232 0.3487 0.6581 0.122 Uiso 1 1 calc R . . C22 C 0.3099(4) 0.06703(9) 0.6545(2) 0.0361(9) Uani 1 1 d . . . C23 C 0.3960(4) 0.09488(10) 0.6868(3) 0.0595(12) Uani 1 1 d . . . H23 H 0.4034 0.0988 0.7455 0.071 Uiso 1 1 calc R . . C24 C 0.4718(5) 0.11722(11) 0.6344(3) 0.0762(14) Uani 1 1 d . . . H24 H 0.5333 0.1358 0.6576 0.091 Uiso 1 1 calc R . . C25 C 0.4583(5) 0.11261(11) 0.5491(3) 0.0649(13) Uani 1 1 d . . . H25 H 0.5092 0.1282 0.5134 0.078 Uiso 1 1 calc R . . C26 C 0.3718(5) 0.08575(11) 0.5161(3) 0.0554(11) Uani 1 1 d . . . H26 H 0.3631 0.0824 0.4571 0.066 Uiso 1 1 calc R . . C27 C 0.2963(4) 0.06315(10) 0.5675(2) 0.0468(10) Uani 1 1 d . . . H27 H 0.2345 0.0448 0.5435 0.056 Uiso 1 1 calc R . . C28 C 0.1794(4) 0.06049(9) 0.8147(2) 0.0384(9) Uani 1 1 d . . . C29 C 0.2916(4) 0.06423(10) 0.8772(2) 0.0510(11) Uani 1 1 d . . . H29 H 0.3873 0.0535 0.8705 0.061 Uiso 1 1 calc R . . C30 C 0.2685(5) 0.08309(11) 0.9490(3) 0.0642(12) Uani 1 1 d . . . H30 H 0.3475 0.0851 0.9914 0.077 Uiso 1 1 calc R . . C31 C 0.1310(6) 0.09898(11) 0.9595(3) 0.0726(14) Uani 1 1 d . . . H31 H 0.1146 0.1120 1.0089 0.087 Uiso 1 1 calc R . . C32 C 0.0181(5) 0.09579(11) 0.8979(3) 0.0688(13) Uani 1 1 d . . . H32 H -0.0765 0.1070 0.9046 0.083 Uiso 1 1 calc R . . C33 C 0.0402(4) 0.07643(9) 0.8260(2) 0.0521(11) Uani 1 1 d . . . H33 H -0.0397 0.0740 0.7843 0.063 Uiso 1 1 calc R . . C34 C 0.6337(4) 0.03134(11) 0.7974(2) 0.0713(13) Uani 1 1 d . . . H34A H 0.6043 0.0285 0.8551 0.107 Uiso 1 1 calc R . . H34B H 0.6115 0.0556 0.7785 0.107 Uiso 1 1 calc R . . H34C H 0.7422 0.0267 0.7949 0.107 Uiso 1 1 calc R . . C35 C 0.5889(4) 0.00713(12) 0.6220(2) 0.0692(13) Uani 1 1 d . . . H35A H 0.5348 -0.0091 0.5830 0.104 Uiso 1 1 calc R . . H35B H 0.6978 0.0028 0.6211 0.104 Uiso 1 1 calc R . . H35C H 0.5671 0.0317 0.6052 0.104 Uiso 1 1 calc R . . C36 C 0.5898(5) -0.04554(11) 0.7593(3) 0.1022(19) Uani 1 1 d . . . H36A H 0.5582 -0.0509 0.8157 0.153 Uiso 1 1 calc R . . H36B H 0.7001 -0.0469 0.7589 0.153 Uiso 1 1 calc R . . H36C H 0.5444 -0.0628 0.7196 0.153 Uiso 1 1 calc R . . C37 C 0.3507(5) -0.02408(11) 0.9366(2) 0.0725(14) Uani 1 1 d . . . H37A H 0.3615 0.0017 0.9311 0.109 Uiso 1 1 calc R . . H37B H 0.4474 -0.0356 0.9270 0.109 Uiso 1 1 calc R . . H37C H 0.3205 -0.0298 0.9930 0.109 Uiso 1 1 calc R . . C38 C 0.0191(4) -0.02140(11) 0.8838(2) 0.0637(12) Uani 1 1 d . . . H38A H 0.0202 0.0044 0.8755 0.096 Uiso 1 1 calc R . . H38B H 0.0003 -0.0267 0.9422 0.096 Uiso 1 1 calc R . . H38C H -0.0610 -0.0320 0.8470 0.096 Uiso 1 1 calc R . . C39 C 0.1952(5) -0.08908(9) 0.8742(3) 0.0692(13) Uani 1 1 d . . . H39A H 0.1190 -0.0993 0.8344 0.104 Uiso 1 1 calc R . . H39B H 0.1676 -0.0941 0.9315 0.104 Uiso 1 1 calc R . . H39C H 0.2940 -0.0996 0.8651 0.104 Uiso 1 1 calc R . . C40 C -0.0114(4) -0.07077(10) 0.6708(2) 0.0598(12) Uani 1 1 d . . . H40A H -0.0329 -0.0808 0.7253 0.090 Uiso 1 1 calc R . . H40B H -0.0384 -0.0881 0.6266 0.090 Uiso 1 1 calc R . . H40C H -0.0706 -0.0490 0.6611 0.090 Uiso 1 1 calc R . . C41 C 0.2948(5) -0.10385(10) 0.6763(3) 0.0762(14) Uani 1 1 d . . . H41A H 0.2778 -0.1151 0.7302 0.114 Uiso 1 1 calc R . . H41B H 0.4033 -0.1000 0.6714 0.114 Uiso 1 1 calc R . . H41C H 0.2560 -0.1194 0.6308 0.114 Uiso 1 1 calc R . . C42 C 0.2354(4) -0.04117(10) 0.5669(2) 0.0537(11) Uani 1 1 d . . . H42A H 0.1860 -0.0180 0.5600 0.081 Uiso 1 1 calc R . . H42B H 0.1975 -0.0572 0.5222 0.081 Uiso 1 1 calc R . . H42C H 0.3449 -0.0383 0.5639 0.081 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0313(6) 0.0542(7) 0.0559(7) 0.0030(5) -0.0052(5) -0.0012(5) S2 0.0309(6) 0.0487(7) 0.0617(7) -0.0011(5) -0.0012(5) 0.0016(5) P1 0.0322(6) 0.0359(6) 0.0329(6) 0.0008(5) 0.0044(4) 0.0022(4) P2 0.0302(6) 0.0348(6) 0.0396(6) 0.0011(5) 0.0064(4) 0.0003(4) Si1 0.0265(6) 0.0758(9) 0.0460(7) -0.0131(6) 0.0012(5) 0.0015(6) Si2 0.0503(7) 0.0545(8) 0.0353(7) -0.0117(6) -0.0020(5) 0.0107(6) Si3 0.0574(7) 0.0406(7) 0.0432(7) 0.0078(6) -0.0046(6) -0.0068(6) Si4 0.0257(6) 0.0493(7) 0.0457(7) 0.0025(5) 0.0049(5) 0.0006(5) Si5 0.0422(7) 0.0436(7) 0.0333(6) 0.0042(5) 0.0048(5) -0.0053(5) Si6 0.0425(7) 0.0378(7) 0.0382(7) -0.0053(5) 0.0043(5) -0.0024(5) N1 0.0302(17) 0.0353(18) 0.0296(17) -0.0036(14) 0.0011(13) 0.0032(13) N2 0.0383(18) 0.0320(18) 0.0324(18) -0.0036(14) 0.0005(14) 0.0019(14) N3 0.0263(16) 0.0295(17) 0.0372(18) 0.0025(14) 0.0046(13) -0.0007(13) N4 0.0298(16) 0.0301(17) 0.0343(18) 0.0041(14) 0.0045(13) -0.0018(13) C1 0.042(2) 0.034(2) 0.035(2) -0.0034(18) 0.0075(18) -0.0015(18) C2 0.055(3) 0.047(3) 0.041(3) -0.005(2) 0.003(2) -0.009(2) C3 0.083(3) 0.053(3) 0.041(3) -0.012(2) 0.014(2) -0.017(3) C4 0.103(4) 0.056(3) 0.064(4) -0.020(3) 0.035(3) 0.001(3) C5 0.113(4) 0.056(3) 0.072(4) 0.004(3) 0.033(3) 0.039(3) C6 0.082(3) 0.055(3) 0.046(3) 0.001(2) 0.018(2) 0.023(2) C7 0.053(3) 0.039(2) 0.039(2) 0.0027(19) 0.017(2) 0.016(2) C8 0.074(3) 0.076(3) 0.042(3) 0.015(2) 0.010(2) 0.028(3) C9 0.119(5) 0.113(5) 0.047(3) 0.027(3) 0.024(3) 0.061(4) C10 0.166(7) 0.090(5) 0.080(5) 0.049(4) 0.070(5) 0.075(5) C11 0.126(5) 0.066(4) 0.106(5) 0.034(4) 0.077(4) 0.017(3) C12 0.071(3) 0.051(3) 0.066(3) 0.006(2) 0.034(2) 0.003(2) C13 0.049(3) 0.109(4) 0.114(4) -0.032(3) 0.011(3) -0.029(3) C14 0.038(3) 0.136(4) 0.061(3) -0.023(3) 0.013(2) -0.008(3) C15 0.042(3) 0.139(4) 0.076(3) -0.004(3) -0.004(2) 0.035(3) C16 0.077(3) 0.126(4) 0.038(3) -0.022(3) -0.013(2) 0.032(3) C17 0.063(3) 0.080(3) 0.047(3) -0.008(2) 0.019(2) 0.015(2) C18 0.107(4) 0.064(3) 0.075(3) -0.033(3) 0.008(3) 0.008(3) C19 0.078(3) 0.057(3) 0.076(3) 0.016(2) -0.012(3) 0.021(2) C20 0.089(3) 0.062(3) 0.039(3) 0.016(2) 0.000(2) -0.014(2) C21 0.116(4) 0.058(3) 0.069(3) 0.010(2) -0.006(3) -0.026(3) C22 0.034(2) 0.033(2) 0.042(2) 0.0017(19) 0.0039(18) -0.0034(18) C23 0.072(3) 0.063(3) 0.043(3) 0.003(2) 0.007(2) -0.027(2) C24 0.093(4) 0.070(3) 0.066(4) -0.001(3) 0.011(3) -0.048(3) C25 0.073(3) 0.061(3) 0.062(3) 0.015(3) 0.015(3) -0.019(3) C26 0.072(3) 0.054(3) 0.042(3) 0.011(2) 0.013(2) 0.004(2) C27 0.054(3) 0.043(3) 0.044(3) 0.003(2) 0.005(2) 0.004(2) C28 0.045(2) 0.031(2) 0.041(2) -0.0002(18) 0.015(2) -0.0016(19) C29 0.054(3) 0.056(3) 0.044(3) -0.008(2) 0.015(2) -0.008(2) C30 0.075(3) 0.069(3) 0.050(3) -0.014(2) 0.012(2) -0.016(3) C31 0.105(4) 0.060(3) 0.056(3) -0.018(3) 0.032(3) -0.008(3) C32 0.081(4) 0.056(3) 0.073(4) -0.009(3) 0.037(3) 0.015(3) C33 0.053(3) 0.048(3) 0.057(3) 0.001(2) 0.016(2) 0.007(2) C34 0.038(3) 0.110(4) 0.067(3) -0.022(3) 0.008(2) -0.012(2) C35 0.034(2) 0.124(4) 0.051(3) -0.014(3) 0.012(2) -0.003(2) C36 0.043(3) 0.082(4) 0.183(6) 0.043(4) 0.016(3) 0.016(3) C37 0.078(3) 0.100(4) 0.039(3) 0.007(2) -0.011(2) -0.027(3) C38 0.061(3) 0.081(3) 0.052(3) 0.007(2) 0.026(2) 0.004(2) C39 0.098(4) 0.053(3) 0.059(3) 0.015(2) 0.024(3) -0.004(2) C40 0.058(3) 0.058(3) 0.064(3) -0.016(2) 0.009(2) -0.027(2) C41 0.104(4) 0.054(3) 0.069(3) -0.014(2) -0.007(3) 0.018(3) C42 0.058(3) 0.064(3) 0.040(2) -0.010(2) 0.006(2) -0.009(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.060000 -3 -9 -2 0.060000 0 -4 -1 0.050000 0 4 1 0.060000 0 1 0 0.060000 0 -1 0 0.060000 1 -3 6 0.070000 -1 3 -6 0.070000 -6 -5 14 0.100000 6 5 -14 0.090000 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 P1 C1 105.21(14) . . ? N1 P1 C7 110.19(16) . . ? C1 P1 C7 103.98(16) . . ? N1 P1 S1 115.45(10) . . ? C1 P1 S1 111.38(12) . . ? C7 P1 S1 109.95(13) . . ? N3 P2 C22 104.70(14) . . ? N3 P2 C28 109.62(15) . . ? C22 P2 C28 104.53(16) . . ? N3 P2 S2 115.47(10) . . ? C22 P2 S2 111.52(12) . . ? C28 P2 S2 110.33(13) . . ? N1 Si1 C13 108.89(17) . . ? N1 Si1 C14 113.31(15) . . ? C13 Si1 C14 106.6(2) . . ? N1 Si1 C15 113.38(17) . . ? C13 Si1 C15 107.5(2) . . ? C14 Si1 C15 106.8(2) . . ? N2 Si2 C17 112.71(15) . . ? N2 Si2 C16 112.46(16) . . ? C17 Si2 C16 110.7(2) . . ? N2 Si2 C18 108.32(17) . . ? C17 Si2 C18 107.0(2) . . ? C16 Si2 C18 105.2(2) . . ? N2 Si3 C20 112.72(15) . . ? N2 Si3 C19 111.26(16) . . ? C20 Si3 C19 110.03(19) . . ? N2 Si3 C21 111.67(16) . . ? C20 Si3 C21 105.31(19) . . ? C19 Si3 C21 105.4(2) . . ? N3 Si4 C36 108.29(16) . . ? N3 Si4 C34 114.08(15) . . ? C36 Si4 C34 107.6(2) . . ? N3 Si4 C35 113.79(15) . . ? C36 Si4 C35 106.4(2) . . ? C34 Si4 C35 106.28(19) . . ? N4 Si5 C37 112.98(16) . . ? N4 Si5 C38 113.50(15) . . ? C37 Si5 C38 108.6(2) . . ? N4 Si5 C39 108.26(16) . . ? C37 Si5 C39 105.50(19) . . ? C38 Si5 C39 107.53(18) . . ? N4 Si6 C42 113.18(15) . . ? N4 Si6 C40 110.70(15) . . ? C42 Si6 C40 109.73(17) . . ? N4 Si6 C41 111.13(16) . . ? C42 Si6 C41 105.87(19) . . ? C40 Si6 C41 105.88(19) . . ? N2 N1 P1 114.90(18) . . ? N2 N1 Si1 115.70(18) . . ? P1 N1 Si1 129.19(16) . . ? N1 N2 Si2 117.34(19) . . ? N1 N2 Si3 118.34(19) . . ? Si2 N2 Si3 123.73(15) . . ? N4 N3 P2 114.76(18) . . ? N4 N3 Si4 115.27(18) . . ? P2 N3 Si4 129.73(15) . . ? N3 N4 Si5 117.71(19) . . ? N3 N4 Si6 118.16(19) . . ? Si5 N4 Si6 123.70(15) . . ? C6 C1 C2 118.7(3) . . ? C6 C1 P1 122.9(3) . . ? C2 C1 P1 118.3(3) . . ? C3 C2 C1 120.8(4) . . ? C3 C2 H2 119.6 . . ? C1 C2 H2 119.6 . . ? C4 C3 C2 120.0(4) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C3 C4 C5 120.3(4) . . ? C3 C4 H4 119.9 . . ? C5 C4 H4 119.9 . . ? C4 C5 C6 120.4(4) . . ? C4 C5 H5 119.8 . . ? C6 C5 H5 119.8 . . ? C1 C6 C5 119.8(4) . . ? C1 C6 H6 120.1 . . ? C5 C6 H6 120.1 . . ? C8 C7 C12 119.3(4) . . ? C8 C7 P1 122.5(3) . . ? C12 C7 P1 118.2(3) . . ? C7 C8 C9 119.3(5) . . ? C7 C8 H8 120.4 . . ? C9 C8 H8 120.4 . . ? C10 C9 C8 121.0(5) . . ? C10 C9 H9 119.5 . . ? C8 C9 H9 119.5 . . ? C9 C10 C11 120.4(6) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C10 C11 C12 119.8(6) . . ? C10 C11 H11 120.1 . . ? C12 C11 H11 120.1 . . ? C7 C12 C11 120.2(5) . . ? C7 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? Si1 C13 H13A 109.5 . . ? Si1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? Si1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? Si1 C14 H14A 109.5 . . ? Si1 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? Si1 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? Si1 C15 H15A 109.5 . . ? Si1 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? Si1 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? Si2 C16 H16A 109.5 . . ? Si2 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? Si2 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? Si2 C17 H17A 109.5 . . ? Si2 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? Si2 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? Si2 C18 H18A 109.5 . . ? Si2 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? Si2 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? Si3 C19 H19A 109.5 . . ? Si3 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? Si3 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? Si3 C20 H20A 109.5 . . ? Si3 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? Si3 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? Si3 C21 H21A 109.5 . . ? Si3 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? Si3 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 C27 117.9(3) . . ? C23 C22 P2 124.2(3) . . ? C27 C22 P2 117.8(3) . . ? C22 C23 C24 120.7(4) . . ? C22 C23 H23 119.7 . . ? C24 C23 H23 119.7 . . ? C25 C24 C23 120.4(4) . . ? C25 C24 H24 119.8 . . ? C23 C24 H24 119.8 . . ? C26 C25 C24 119.7(4) . . ? C26 C25 H25 120.1 . . ? C24 C25 H25 120.1 . . ? C25 C26 C27 120.5(4) . . ? C25 C26 H26 119.7 . . ? C27 C26 H26 119.7 . . ? C26 C27 C22 120.7(4) . . ? C26 C27 H27 119.6 . . ? C22 C27 H27 119.6 . . ? C29 C28 C33 118.1(3) . . ? C29 C28 P2 123.1(3) . . ? C33 C28 P2 118.8(3) . . ? C30 C29 C28 121.6(4) . . ? C30 C29 H29 119.2 . . ? C28 C29 H29 119.2 . . ? C31 C30 C29 120.0(4) . . ? C31 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? C32 C31 C30 119.4(4) . . ? C32 C31 H31 120.3 . . ? C30 C31 H31 120.3 . . ? C31 C32 C33 120.8(4) . . ? C31 C32 H32 119.6 . . ? C33 C32 H32 119.6 . . ? C32 C33 C28 120.2(4) . . ? C32 C33 H33 119.9 . . ? C28 C33 H33 119.9 . . ? Si4 C34 H34A 109.5 . . ? Si4 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? Si4 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? Si4 C35 H35A 109.5 . . ? Si4 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? Si4 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? Si4 C36 H36A 109.5 . . ? Si4 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? Si4 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? Si5 C37 H37A 109.5 . . ? Si5 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? Si5 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? Si5 C38 H38A 109.5 . . ? Si5 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? Si5 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? Si5 C39 H39A 109.5 . . ? Si5 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? Si5 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? Si6 C40 H40A 109.5 . . ? Si6 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? Si6 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? Si6 C41 H41A 109.5 . . ? Si6 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? Si6 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? Si6 C42 H42A 109.5 . . ? Si6 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? Si6 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 P1 1.9368(12) . ? S2 P2 1.9399(12) . ? P1 N1 1.697(3) . ? P1 C1 1.814(3) . ? P1 C7 1.822(4) . ? P2 N3 1.693(3) . ? P2 C22 1.816(3) . ? P2 C28 1.830(4) . ? Si1 N1 1.790(3) . ? Si1 C13 1.846(4) . ? Si1 C14 1.850(4) . ? Si1 C15 1.856(4) . ? Si2 N2 1.755(3) . ? Si2 C17 1.854(4) . ? Si2 C16 1.860(4) . ? Si2 C18 1.863(4) . ? Si3 N2 1.766(3) . ? Si3 C20 1.845(4) . ? Si3 C19 1.860(4) . ? Si3 C21 1.880(4) . ? Si4 N3 1.797(3) . ? Si4 C36 1.846(4) . ? Si4 C34 1.846(4) . ? Si4 C35 1.849(4) . ? Si5 N4 1.756(3) . ? Si5 C37 1.854(3) . ? Si5 C38 1.857(4) . ? Si5 C39 1.858(4) . ? Si6 N4 1.772(3) . ? Si6 C42 1.846(4) . ? Si6 C40 1.864(4) . ? Si6 C41 1.874(4) . ? N1 N2 1.483(3) . ? N3 N4 1.485(3) . ? C1 C6 1.384(5) . ? C1 C2 1.388(5) . ? C2 C3 1.385(5) . ? C2 H2 0.9500 . ? C3 C4 1.357(5) . ? C3 H3 0.9500 . ? C4 C5 1.374(6) . ? C4 H4 0.9500 . ? C5 C6 1.390(5) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.377(5) . ? C7 C12 1.391(5) . ? C8 C9 1.400(6) . ? C8 H8 0.9500 . ? C9 C10 1.355(7) . ? C9 H9 0.9500 . ? C10 C11 1.361(7) . ? C10 H10 0.9500 . ? C11 C12 1.395(6) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C23 1.380(5) . ? C22 C27 1.398(5) . ? C23 C24 1.388(5) . ? C23 H23 0.9500 . ? C24 C25 1.375(5) . ? C24 H24 0.9500 . ? C25 C26 1.358(5) . ? C25 H25 0.9500 . ? C26 C27 1.383(5) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 C29 1.377(5) . ? C28 C33 1.393(5) . ? C29 C30 1.377(5) . ? C29 H29 0.9500 . ? C30 C31 1.377(6) . ? C30 H30 0.9500 . ? C31 C32 1.369(6) . ? C31 H31 0.9500 . ? C32 C33 1.386(5) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 P1 N1 N2 154.5(2) . . . . ? C7 P1 N1 N2 -94.0(2) . . . . ? S1 P1 N1 N2 31.3(2) . . . . ? C1 P1 N1 Si1 -20.0(2) . . . . ? C7 P1 N1 Si1 91.5(2) . . . . ? S1 P1 N1 Si1 -143.19(15) . . . . ? C13 Si1 N1 N2 1.0(3) . . . . ? C14 Si1 N1 N2 -117.4(2) . . . . ? C15 Si1 N1 N2 120.6(2) . . . . ? C13 Si1 N1 P1 175.4(2) . . . . ? C14 Si1 N1 P1 57.0(3) . . . . ? C15 Si1 N1 P1 -65.0(3) . . . . ? P1 N1 N2 Si2 84.6(2) . . . . ? Si1 N1 N2 Si2 -100.2(2) . . . . ? P1 N1 N2 Si3 -86.9(2) . . . . ? Si1 N1 N2 Si3 88.4(2) . . . . ? C17 Si2 N2 N1 -79.6(2) . . . . ? C16 Si2 N2 N1 46.3(3) . . . . ? C18 Si2 N2 N1 162.1(2) . . . . ? C17 Si2 N2 Si3 91.3(2) . . . . ? C16 Si2 N2 Si3 -142.7(2) . . . . ? C18 Si2 N2 Si3 -26.9(2) . . . . ? C20 Si3 N2 N1 -1.8(3) . . . . ? C19 Si3 N2 N1 122.4(2) . . . . ? C21 Si3 N2 N1 -120.1(2) . . . . ? C20 Si3 N2 Si2 -172.64(18) . . . . ? C19 Si3 N2 Si2 -48.5(2) . . . . ? C21 Si3 N2 Si2 69.0(2) . . . . ? C22 P2 N3 N4 -155.6(2) . . . . ? C28 P2 N3 N4 92.7(2) . . . . ? S2 P2 N3 N4 -32.6(2) . . . . ? C22 P2 N3 Si4 18.3(2) . . . . ? C28 P2 N3 Si4 -93.3(2) . . . . ? S2 P2 N3 Si4 141.37(16) . . . . ? C36 Si4 N3 N4 -6.7(3) . . . . ? C34 Si4 N3 N4 -126.4(2) . . . . ? C35 Si4 N3 N4 111.5(2) . . . . ? C36 Si4 N3 P2 179.4(2) . . . . ? C34 Si4 N3 P2 59.7(3) . . . . ? C35 Si4 N3 P2 -62.5(3) . . . . ? P2 N3 N4 Si5 -85.0(2) . . . . ? Si4 N3 N4 Si5 100.2(2) . . . . ? P2 N3 N4 Si6 87.8(2) . . . . ? Si4 N3 N4 Si6 -87.1(2) . . . . ? C37 Si5 N4 N3 -38.7(3) . . . . ? C38 Si5 N4 N3 85.5(2) . . . . ? C39 Si5 N4 N3 -155.2(2) . . . . ? C37 Si5 N4 Si6 148.9(2) . . . . ? C38 Si5 N4 Si6 -86.8(2) . . . . ? C39 Si5 N4 Si6 32.5(2) . . . . ? C42 Si6 N4 N3 -0.9(3) . . . . ? C40 Si6 N4 N3 -124.6(2) . . . . ? C41 Si6 N4 N3 118.0(2) . . . . ? C42 Si6 N4 Si5 171.36(17) . . . . ? C40 Si6 N4 Si5 47.7(2) . . . . ? C41 Si6 N4 Si5 -69.7(2) . . . . ? N1 P1 C1 C6 91.3(3) . . . . ? C7 P1 C1 C6 -24.5(4) . . . . ? S1 P1 C1 C6 -142.9(3) . . . . ? N1 P1 C1 C2 -91.5(3) . . . . ? C7 P1 C1 C2 152.7(3) . . . . ? S1 P1 C1 C2 34.3(3) . . . . ? C6 C1 C2 C3 -1.8(5) . . . . ? P1 C1 C2 C3 -179.1(3) . . . . ? C1 C2 C3 C4 0.2(6) . . . . ? C2 C3 C4 C5 0.5(7) . . . . ? C3 C4 C5 C6 0.4(7) . . . . ? C2 C1 C6 C5 2.6(6) . . . . ? P1 C1 C6 C5 179.8(3) . . . . ? C4 C5 C6 C1 -2.0(7) . . . . ? N1 P1 C7 C8 -23.9(4) . . . . ? C1 P1 C7 C8 88.4(3) . . . . ? S1 P1 C7 C8 -152.2(3) . . . . ? N1 P1 C7 C12 155.8(3) . . . . ? C1 P1 C7 C12 -91.9(3) . . . . ? S1 P1 C7 C12 27.5(3) . . . . ? C12 C7 C8 C9 -0.7(6) . . . . ? P1 C7 C8 C9 179.0(3) . . . . ? C7 C8 C9 C10 0.9(7) . . . . ? C8 C9 C10 C11 -0.6(9) . . . . ? C9 C10 C11 C12 0.1(8) . . . . ? C8 C7 C12 C11 0.3(6) . . . . ? P1 C7 C12 C11 -179.4(3) . . . . ? C10 C11 C12 C7 0.0(7) . . . . ? N3 P2 C22 C23 -93.2(3) . . . . ? C28 P2 C22 C23 22.0(4) . . . . ? S2 P2 C22 C23 141.2(3) . . . . ? N3 P2 C22 C27 89.9(3) . . . . ? C28 P2 C22 C27 -154.8(3) . . . . ? S2 P2 C22 C27 -35.6(3) . . . . ? C27 C22 C23 C24 -2.9(6) . . . . ? P2 C22 C23 C24 -179.7(3) . . . . ? C22 C23 C24 C25 2.1(7) . . . . ? C23 C24 C25 C26 -0.9(7) . . . . ? C24 C25 C26 C27 0.5(6) . . . . ? C25 C26 C27 C22 -1.3(6) . . . . ? C23 C22 C27 C26 2.5(5) . . . . ? P2 C22 C27 C26 179.6(3) . . . . ? N3 P2 C28 C29 33.8(3) . . . . ? C22 P2 C28 C29 -78.0(3) . . . . ? S2 P2 C28 C29 162.0(3) . . . . ? N3 P2 C28 C33 -147.4(3) . . . . ? C22 P2 C28 C33 100.8(3) . . . . ? S2 P2 C28 C33 -19.2(3) . . . . ? C33 C28 C29 C30 0.0(5) . . . . ? P2 C28 C29 C30 178.8(3) . . . . ? C28 C29 C30 C31 -0.5(6) . . . . ? C29 C30 C31 C32 0.0(7) . . . . ? C30 C31 C32 C33 0.8(7) . . . . ? C31 C32 C33 C28 -1.3(6) . . . . ? C29 C28 C33 C32 0.8(5) . . . . ? P2 C28 C33 C32 -178.0(3) . . . . ? loop_ _reflns_scale_group_code _reflns_scale_meas_F 1 1.0 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 30660697 2 PubChem 139126200