# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 182/1143 #========================================================================= data_global #========================================================================= _audit_creation_date 5-11-98 # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondance ;Fischer Jean ; _publ_contact_author_address # Address of author for correspondance ;Laboratoire de Cristallochimie et de Chimie Structurale UMR 7513 Institut Le Bel Universite Louis Pasteur 4, rue Blaise Pascal 67000 Strasbourg France ; _publ_contact_author_phone '+33 (0)3 88 41 60' _publ_contact_author_fax '+33 (0)3 88 41 53' _publ_contact_author_email fischer@chimie.u-strasbg.fr _publ_requested_journal 'Chem Com' _publ_contact_letter ; Please consider this CIF submission for publication as a new structure paper in Acta Crystallographica Section C. The figures, chemical structure diagram (scheme), Transfert of Copyright Agreement form and structure factors will be sent on receipt of your acknowledgement letter ; _publ_requested_category FM #======================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; The first transition metal cholesteryl-phosphine complexes ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Soullivong D' ;Groupe de Chimie Inorganique Moleculaire UMR 7513 Institut Le Bel Universite Louis Pasteur 1, rue Blaise Pascal 67008 Strasbourg Cedex France ; 'Matt D' ;Groupe de Chimie Inorganique Moleculaire UMR 7513 Institut Le Bel Universite Louis Pasteur 1, rue Blaise Pascal 67008 Strasbourg Cedex France ; 'Ziessel R' ;Groupe de Chimie Inorganique Moleculaire UMR 7513 Institut Le Bel Universite Louis Pasteur 1, rue Blaise Pascal 67008 Strasbourg Cedex France ; # 4. TEXT _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; Backgrounds were obtained from analysis of the scan profile (Blessing, Coppens & Becker, 1974) ; _publ_section_references ; Blessing, R.H., Coppens, P. & Becker, P. (1974). J. Appl. Cryst., 7, 488-492. Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Polidori, G., Spagna, R. &Viterbo, D. (1989). SIR. J. Appl. Cryst. 22, 389-393. OpenMoleN, Interactive Intelligent Structure solution (1997) Nonius B.V., Delft, The Netherlands. Philips PW1100, Operation Manual, Eindhoven, 1974. Walker, N. & Stuart, D. (1983). Acta Cryst., A39, 158-166. ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #========================================================================== # If more than one structure is reported, sections 5-10 should be filled in # per structure. For each data set, replace the ? in the data_? line below # by a unique identifier. data_st784A #========================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C60 H106 Cl6 I2 O P2 Pt' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C60 H106 Cl6 I2 O P2 Pt' _chemical_formula_weight 1567.08 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0.017 0.009 International_Tables_Vol_IV_Table_2.3.1 H ? 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1 Cl ? 0.348 0.702 International_Tables_Vol_IV_Table_2.3.1 I ? -0.579 6.835 International_Tables_Vol_IV_Table_2.3.1 O ? 0.047 0.032 International_Tables_Vol_IV_Table_2.3.1 P ? 0.283 0.434 International_Tables_Vol_IV_Table_2.3.1 Pt ? -5.233 6.925 International_Tables_Vol_IV_Table_2.3.1 #========================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 2' _symmetry_space_group_name_Hall ' P 2 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' -x,-y,+z 1/2-x,1/2+y,-z 1/2+x,1/2-y,-z _cell_length_a 29.557(1) _cell_length_b 9.069(3) _cell_length_c 12.422(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3329(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 19.5 _cell_measurement_theta_max 20.5 _cell_special_details ; ? ; _exptl_crystal_description prism _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.56 _exptl_crystal_density_method 'none' _exptl_crystal_F_000 1580 _exptl_absorpt_coefficient_mu 14.161 _exptl_absorpt_correction_type refdelf_(Walker_&_Stuart,_1983) _exptl_absorpt_correction_T_min 0.6023 _exptl_absorpt_correction_T_max 1.0000 #========================================================================= # 7. EXPERIMENTAL DATA _diffrn_special_details ; Maximum theta limited to 54 degrees by cooling device ; _diffrn_ambient_temperature 173 _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type Cu-K\a _diffrn_source xray_tube _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type Philips_PW1100 _diffrn_measurement_method \q/2\q _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 8 -3 2 11 2 1 -8 3 -2 _diffrn_reflns_number 2353 _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_av_sigmaI/netI 0.333 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.0 _diffrn_reflns_theta_max 54.01 _reflns_number_total 2353 _reflns_number_gt 2143 _reflns_threshold_expression >3.0\s(I) _computing_data_collection 'Philips/PW1100/16 software 1976' _computing_cell_refinement CAD4_(Enraf-Nonius,_1994) _computing_data_reduction 'pwredu, local program' _computing_structure_solution Direct_methods_(SIR,_Burla_et_al.,_1989) _computing_structure_refinement LSFM_OpenMoleN_(_1997) _computing_molecular_graphics ? _computing_publication_material CIFGEN_IN_OpenMoleN_(_1997) #=========================================================================== # 8. REFINEMENT DATA _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme '4Fo^2^/(\s^2^(Fo^2^)+0.0025 Fo^4^)+5.0' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_expression ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_Flack 0.02(2) _refine_ls_number_reflns 2143 _refine_ls_number_parameters 313 _refine_ls_number_restraints 8 _refine_ls_number_constraints 0 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_R_factor_all 0.050 _refine_ls_R_factor_gt 0.046 _refine_ls_wR_factor_all 0.070 _refine_ls_wR_factor_ref 0.066 _refine_ls_goodness_of_fit_all 1.091 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_shift/su_max 0.006 _refine_ls_shift/esd_mean 0.000 _refine_diff_density_max 1.037 _refine_diff_density_min -0.881 #========================================================================= # 9. ATOMIC 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 _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_type_symbol PT 0.5000 0.5000 0.11714(5) 0.0338(3) 1.000 Uani ? ? Pt I 0.44823(3) 0.2705(1) 0.1130(2) 0.0725(7) 1.000 Uani ? ? I P1 0.4341(1) 0.6413(4) 0.1152(3) 0.043(2) 1.000 Uani ? ? P C1 0.4415(5) 0.841(2) 0.115(2) 0.062(9) 1.000 Uani ? ? C C2 0.3993(5) 0.607(2) -0.003(1) 0.07(1) 1.000 Uani ? ? C C3 0.3962(4) 0.603(2) 0.232(1) 0.039(7) 1.000 Uani ? ? C C4 0.4218(4) 0.603(2) 0.336(1) 0.042(7) 1.000 Uani ? ? C C5 0.3902(4) 0.563(2) 0.430(1) 0.046(8) 1.000 Uani ? ? C C6 0.3505(4) 0.674(1) 0.442(1) 0.034(6) 1.000 Uani ? ? C C7 0.3263(4) 0.682(1) 0.335(1) 0.034(6) 1.000 Uani ? ? C C8 0.3562(4) 0.712(2) 0.237(1) 0.045(7) 1.000 Uani ? ? C C9 0.3693(4) 0.824(2) 0.476(1) 0.051(8) 1.000 Uani ? ? C C10 0.3177(4) 0.609(1) 0.530(1) 0.036(7) 1.000 Uani ? ? C C11 0.2723(4) 0.687(2) 0.526(1) 0.040(7) 1.000 Uani ? ? C C12 0.2497(4) 0.660(2) 0.418(1) 0.040(7) 1.000 Uani ? ? C C13 0.2815(4) 0.677(2) 0.3264(9) 0.039(7) 1.000 Uani ? ? C C14 0.3378(4) 0.611(2) 0.646(1) 0.045(8) 1.000 Uani ? ? C C15 0.3047(4) 0.559(2) 0.732(1) 0.045(8) 1.000 Uani ? ? C C16 0.2616(4) 0.651(1) 0.731(1) 0.030(6) 1.000 Uani ? ? C C17 0.2416(4) 0.632(1) 0.619(1) 0.035(6) 1.000 Uani ? ? C C18 0.2711(4) 0.808(2) 0.760(1) 0.043(7) 1.000 Uani ? ? C C19 0.2216(4) 0.592(1) 0.799(1) 0.039(7) 1.000 Uani ? ? C C20 0.1790(4) 0.654(2) 0.744(1) 0.044(7) 1.000 Uani ? ? C C21 0.1936(4) 0.697(2) 0.631(1) 0.040(7) 1.000 Uani ? ? C C22 0.2207(4) 0.622(2) 0.922(1) 0.041(7) 1.000 Uani ? ? C C23 0.2638(5) 0.571(2) 0.978(1) 0.059(9) 1.000 Uani ? ? C C24 0.1789(4) 0.553(2) 0.973(1) 0.043(7) 1.000 Uani ? ? C C25 0.1666(4) 0.611(2) 1.086(1) 0.046(7) 1.000 Uani ? ? C C26 0.1234(4) 0.542(2) 1.131(1) 0.050(8) 1.000 Uani ? ? C C27 0.1065(6) 0.595(3) 1.234(1) 0.15(1) 1.000 Uani ? ? C C28 0.1217(8) 0.699(4) 1.301(2) 0.20(2) 1.000 Uani ? ? C C29 0.0647(7) 0.507(4) 1.268(2) 0.12(2) 1.000 Uani ? ? C C30 0.0000 1.0000 -0.808(2) 0.092(8) 1.000 Uiso ? ? C CL1 -0.0462(6) 0.950(3) -0.730(2) 0.273(9) 0.750 Uiso ? ? Cl CL2 -0.010(1) 1.160(4) -0.839(3) 0.50(2) 0.750 Uiso ? ? Cl C31 0.523(1) 0.817(5) -0.600(3) 0.08(1) 0.500 Uiso ? ? C CL3 1.0000 0.5000 -0.4014(8) 0.143(3) 1.000 Uiso ? ? Cl CL4 0.5787(4) 0.841(1) -0.595(1) 0.102(3) 0.500 Uiso ? ? Cl CL5 0.0032(4) 0.779(1) -0.5214(7) 0.094(3) 0.500 Uiso ? ? Cl OW -0.001(1) 1.150(3) -0.594(2) 0.091(7) 0.500 Uiso ? ? O H1 0.4607 0.8682 0.0568 0.0879 1.000 Uiso calc C1 H H2 0.4130 0.8873 0.1066 0.0879 1.000 Uiso calc C1 H H3 0.4548 0.8709 0.1809 0.0879 1.000 Uiso calc C1 H H4 0.4166 0.6247 -0.0663 0.0951 1.000 Uiso calc C2 H H5 0.3891 0.5078 -0.0026 0.0951 1.000 Uiso calc C2 H H6 0.3739 0.6715 -0.0023 0.0951 1.000 Uiso calc C2 H H7 0.3841 0.5074 0.2207 0.0531 1.000 Uiso calc C3 H H8 0.4342 0.6984 0.3478 0.0562 1.000 Uiso calc C4 H H9 0.4456 0.5328 0.3319 0.0562 1.000 Uiso calc C4 H H10 0.4073 0.5627 0.4951 0.0670 1.000 Uiso calc C5 H H11 0.3780 0.4674 0.4181 0.0670 1.000 Uiso calc C5 H H12 0.3385 0.7014 0.1736 0.0591 1.000 Uiso calc C8 H H13 0.3677 0.8094 0.2411 0.0591 1.000 Uiso calc C8 H H14 0.3889 0.8599 0.4214 0.0676 1.000 Uiso calc C9 H H15 0.3450 0.8911 0.4859 0.0676 1.000 Uiso calc C9 H H16 0.3856 0.8138 0.5414 0.0676 1.000 Uiso calc C9 H H17 0.3135 0.5075 0.5124 0.0498 1.000 Uiso calc C10 H H18 0.2770 0.7896 0.5340 0.0530 1.000 Uiso calc C11 H H19 0.2259 0.7298 0.4093 0.0542 1.000 Uiso calc C12 H H20 0.2376 0.5634 0.4169 0.0542 1.000 Uiso calc C12 H H21 0.2689 0.6833 0.2562 0.0535 1.000 Uiso calc C13 H H22 0.3468 0.7091 0.6620 0.0638 1.000 Uiso calc C14 H H23 0.3636 0.5484 0.6472 0.0638 1.000 Uiso calc C14 H H24 0.3187 0.5683 0.8008 0.0649 1.000 Uiso calc C15 H H25 0.2973 0.4588 0.7196 0.0649 1.000 Uiso calc C15 H H26 0.2396 0.5331 0.5948 0.0458 1.000 Uiso calc C17 H H27 0.2835 0.8120 0.8305 0.0566 1.000 Uiso calc C18 H H28 0.2921 0.8483 0.7102 0.0566 1.000 Uiso calc C18 H H29 0.2438 0.8627 0.7578 0.0566 1.000 Uiso calc C18 H H30 0.2241 0.4871 0.8001 0.0511 1.000 Uiso calc C19 H H31 0.1681 0.7375 0.7816 0.0605 1.000 Uiso calc C20 H H32 0.1560 0.5809 0.7406 0.0605 1.000 Uiso calc C20 H H33 0.1737 0.6562 0.5790 0.0569 1.000 Uiso calc C21 H H34 0.1942 0.8013 0.6238 0.0569 1.000 Uiso calc C21 H H35 0.2192 0.7253 0.9320 0.0536 1.000 Uiso calc C22 H H36 0.2891 0.6162 0.9441 0.0806 1.000 Uiso calc C23 H H37 0.2628 0.5994 1.0515 0.0806 1.000 Uiso calc C23 H H38 0.2663 0.4672 0.9726 0.0806 1.000 Uiso calc C23 H H39 0.1838 0.4497 0.9785 0.0590 1.000 Uiso calc C24 H H40 0.1539 0.5712 0.9268 0.0590 1.000 Uiso calc C24 H H41 0.1625 0.7150 1.0822 0.0612 1.000 Uiso calc C25 H H42 0.1909 0.5899 1.1340 0.0612 1.000 Uiso calc C25 H H43 0.1288 0.4392 1.1390 0.0706 1.000 Uiso calc C26 H H44 0.1001 0.5571 1.0797 0.0706 1.000 Uiso calc C26 H H45 0.1278 0.6728 1.2260 0.2040 1.000 Uiso calc C27 H H46 0.1022 0.7057 1.3613 0.2787 1.000 Uiso calc C28 H H47 0.1514 0.6753 1.3236 0.2787 1.000 Uiso calc C28 H H48 0.1221 0.7916 1.2642 0.2787 1.000 Uiso calc C28 H H49 0.0541 0.5427 1.3352 0.1645 1.000 Uiso calc C29 H H50 0.0417 0.5175 1.2152 0.1645 1.000 Uiso calc C29 H H51 0.0725 0.4056 1.2748 0.1645 1.000 Uiso calc C29 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol PT 0.0216(3) 0.0422(4) 0.0424(3) 0.0023(3) 0.0000 0.0000 Pt I 0.0381(5) 0.0507(5) 0.197(1) -0.0053(5) -0.0035(8) -0.0252(9) I P1 0.032(2) 0.051(2) 0.048(2) 0.008(1) -0.002(2) -0.002(2) P C1 0.051(8) 0.043(7) 0.11(1) 0.019(7) 0.02(1) 0.02(1) C C2 0.056(9) 0.10(1) 0.061(9) 0.02(1) -0.021(8) -0.01(1) C C3 0.025(6) 0.051(8) 0.046(7) 0.009(6) 0.005(6) -0.005(7) C C4 0.042(7) 0.054(8) 0.034(6) 0.015(7) 0.009(6) 0.004(6) C C5 0.024(6) 0.07(1) 0.058(8) 0.003(7) -0.001(6) -0.002(8) C C6 0.025(6) 0.041(7) 0.037(6) -0.003(6) -0.004(5) -0.010(6) C C7 0.021(6) 0.031(6) 0.059(8) 0.002(5) 0.006(6) -0.005(6) C C8 0.046(7) 0.051(8) 0.039(7) 0.015(7) -0.002(6) -0.001(7) C C9 0.036(7) 0.056(9) 0.064(9) -0.008(7) 0.007(7) -0.019(8) C C10 0.023(6) 0.043(7) 0.049(7) 0.004(6) 0.007(6) 0.000(6) C C11 0.028(6) 0.048(8) 0.047(7) -0.004(6) -0.003(6) -0.002(7) C C12 0.026(6) 0.054(8) 0.045(7) -0.001(6) -0.008(6) -0.008(7) C C13 0.040(7) 0.056(8) 0.028(6) 0.005(7) -0.005(6) -0.007(6) C C14 0.029(6) 0.076(9) 0.043(7) 0.009(7) -0.002(6) 0.003(8) C C15 0.026(6) 0.08(1) 0.041(7) 0.010(7) 0.000(6) 0.001(7) C C16 0.015(5) 0.038(7) 0.051(7) 0.003(5) 0.002(6) -0.004(6) C C17 0.030(6) 0.039(6) 0.037(6) 0.003(5) 0.004(6) 0.004(7) C C18 0.034(6) 0.054(8) 0.043(7) -0.009(7) 0.008(6) -0.006(7) C C19 0.037(7) 0.040(7) 0.041(6) -0.001(6) -0.013(6) -0.002(6) C C20 0.031(6) 0.067(9) 0.042(7) -0.008(7) 0.005(6) -0.002(7) C C21 0.021(6) 0.052(7) 0.058(8) -0.002(6) -0.004(6) -0.002(7) C C22 0.039(7) 0.050(7) 0.035(6) 0.004(6) 0.002(6) -0.002(6) C C23 0.042(8) 0.09(1) 0.054(8) -0.008(8) -0.007(7) 0.008(9) C C24 0.027(6) 0.063(9) 0.046(7) 0.002(7) -0.003(6) -0.004(7) C C25 0.035(6) 0.062(8) 0.045(7) -0.003(7) 0.009(6) -0.003(7) C C26 0.027(6) 0.07(1) 0.063(8) -0.010(7) -0.011(6) 0.009(8) C C27 0.11(1) 0.24(2) 0.12(1) -0.13(1) 0.105(7) -0.13(1) C C28 0.16(1) 0.33(3) 0.15(1) -0.15(2) 0.12(1) -0.14(2) C C29 0.10(1) 0.18(2) 0.09(1) -0.04(2) 0.04(1) -0.04(2) C # 10. 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 PT I 2.584(1) . . ? PT I 2.584(1) . 2_665 ? PT P1 2.332(3) . . ? PT P1 2.332(3) . 2_665 ? P1 C1 1.82(2) . . ? P1 C2 1.82(2) . . ? P1 C3 1.86(1) . . ? C3 C4 1.50(2) . . ? C3 C8 1.54(2) . . ? C4 C5 1.54(2) . . ? C5 C6 1.55(2) . . ? C6 C7 1.51(2) . . ? C6 C9 1.53(2) . . ? C6 C10 1.57(2) . . ? C7 C8 1.53(2) . . ? C7 C13 1.33(2) . . ? C10 C11 1.52(2) . . ? C10 C14 1.56(2) . . ? C11 C12 1.52(2) . . ? C11 C17 1.55(2) . . ? C12 C13 1.48(2) . . ? C14 C15 1.53(2) . . ? C15 C16 1.52(2) . . ? C16 C17 1.52(2) . . ? C16 C18 1.50(2) . . ? C16 C19 1.55(2) . . ? C17 C21 1.54(2) . . ? C19 C20 1.54(2) . . ? C19 C22 1.55(2) . . ? C20 C21 1.51(2) . . ? C22 C23 1.52(2) . . ? C22 C24 1.52(2) . . ? C24 C25 1.55(2) . . ? C25 C26 1.53(2) . . ? C26 C27 1.45(2) . . ? C27 C28 1.34(4) . . ? C27 C29 1.53(3) . . ? C30 CL1 1.73(3) . . ? C30 CL2 1.54(4) . . ? C31 CL3 1.79(4) . 3_654 ? C31 CL3 1.79(4) . 4_464 ? C31 CL4 1.65(4) . . ? C31 CL5 1.84(4) . 4_564 ? 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_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 I PT I 177.7(1) . . 2_665 ? I PT P1 87.0(1) . . . ? I PT P1 93.0(1) . . 2_665 ? I PT P1 93.0(1) . 2_665 . ? I PT P1 87.0(1) . 2_665 2_665 ? P1 PT P1 178.8(2) . . 2_665 ? C1 P1 C2 103(1) . . . ? C1 P1 C3 105.0(8) . . . ? C2 P1 C3 104.8(7) . . . ? P1 C3 C4 111.6(9) . . . ? P1 C3 C8 112(1) . . . ? C4 C3 C8 110(1) . . . ? C3 C4 C5 110(1) . . . ? C4 C5 C6 112(1) . . . ? C5 C6 C7 107(1) . . . ? C5 C6 C9 109(1) . . . ? C5 C6 C10 106(1) . . . ? C7 C6 C9 111(1) . . . ? C7 C6 C10 109(1) . . . ? C9 C6 C10 111(1) . . . ? C6 C7 C8 115(1) . . . ? C6 C7 C13 122(1) . . . ? C8 C7 C13 121(1) . . . ? C3 C8 C7 111(1) . . . ? C6 C10 C11 110(1) . . . ? C6 C10 C14 113(1) . . . ? C11 C10 C14 111(1) . . . ? C10 C11 C12 110(1) . . . ? C10 C11 C17 110(1) . . . ? C12 C11 C17 110(1) . . . ? C11 C12 C13 112(1) . . . ? C7 C13 C12 124(1) . . . ? C10 C14 C15 113(1) . . . ? C14 C15 C16 111(1) . . . ? C15 C16 C17 106(1) . . . ? C15 C16 C18 111(1) . . . ? C15 C16 C19 116(1) . . . ? C17 C16 C18 113(1) . . . ? C17 C16 C19 99.5(9) . . . ? C18 C16 C19 109(1) . . . ? C11 C17 C16 114(1) . . . ? C11 C17 C21 119(1) . . . ? C16 C17 C21 102(1) . . . ? C16 C19 C20 104(1) . . . ? C16 C19 C22 119(1) . . . ? C20 C19 C22 111(1) . . . ? C19 C20 C21 105(1) . . . ? C17 C21 C20 104(1) . . . ? C19 C22 C23 112(1) . . . ? C19 C22 C24 110(1) . . . ? C23 C22 C24 111(1) . . . ? C22 C24 C25 115(1) . . . ? C24 C25 C26 112(1) . . . ? C25 C26 C27 118(1) . . . ? C26 C27 C28 131(1) . . . ? C26 C27 C29 110(1) . . . ? C28 C27 C29 117(1) . . . ? CL1 C30 CL2 103(1) . . . ? CL3 C31 CL4 105(2) . 3_654 . ? CL3 C31 CL5 107(2) . 3_654 4_564 ? CL4 C31 CL5 110(2) . . 4_564 ? C31 CL3 C31 178(2) . 3_644 4_564 ?