#---------------------------------------------------- # CIF data for Ms. No. # No. of compounds in this CIF file: # # Title: # # # Authors: # # # # # # # Faculty of Chemistry, University of Wroclaw, # 14. F. Joliot-Curie str., 50-383 Wroclaw, # Poland # # # # Journal: # # E-mail: ciunik@wchuwr.chem.uni.wroc.pl #---------------------------------------------------- data_3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H28 Cl3 N2 P2 Ru' _chemical_formula_weight 733.94 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n 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' _cell_length_a 9.046(2) _cell_length_b 21.331(4) _cell_length_c 16.040(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.21(3) _cell_angle_gamma 90.00 _cell_volume 3095.1(11) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3900 _cell_measurement_theta_min 3.22 _cell_measurement_theta_max 27.00 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.575 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1484 _exptl_absorpt_coefficient_mu 0.897 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.9000 _exptl_absorpt_correction_T_max 0.9481 _exptl_absorpt_process_details 'Instruction, Oxford Diffraction,Poland Sp. z o.o' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kuma KM4CCD' _diffrn_measurement_method '\o scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30232 _diffrn_reflns_av_R_equivalents 0.1240 _diffrn_reflns_av_sigmaI/netI 0.0816 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.22 _diffrn_reflns_theta_max 27.00 _reflns_number_total 6755 _reflns_number_gt 5704 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Oxford Diffraction (Poland) Sp. z o.o' _computing_cell_refinement 'Oxford Diffraction (Poland) Sp. z o.o' _computing_data_reduction 'Oxford Diffraction (Poland) Sp. z o.o' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL-NT V5.1, Brucker AXS 1999' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+4.1070P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6755 _refine_ls_number_parameters 379 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0964 _refine_ls_R_factor_gt 0.0762 _refine_ls_wR_factor_ref 0.1800 _refine_ls_wR_factor_gt 0.1693 _refine_ls_goodness_of_fit_ref 1.201 _refine_ls_restrained_S_all 1.201 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru1 Ru 0.74671(5) 0.38206(2) 0.86001(3) 0.02053(15) Uani 1 1 d . . . Cl1 Cl 0.72835(15) 0.49128(6) 0.88605(8) 0.0262(3) Uani 1 1 d . . . Cl2 Cl 0.55994(15) 0.38390(7) 0.75935(8) 0.0248(3) Uani 1 1 d . . . Cl3 Cl 0.92186(16) 0.36645(7) 0.96558(8) 0.0272(3) Uani 1 1 d . . . P1 P 0.70686(16) 0.27044(7) 0.87147(8) 0.0219(3) Uani 1 1 d . . . P2 P 0.93107(16) 0.39766(7) 0.76208(9) 0.0243(3) Uani 1 1 d . . . N1 N 0.5646(5) 0.3575(2) 0.9417(3) 0.0222(10) Uani 1 1 d . . . N2 N 0.7701(7) 0.4790(3) 0.6618(4) 0.0489(16) Uani 1 1 d . . . C1 C 0.5473(6) 0.2949(3) 0.9327(3) 0.0221(11) Uani 1 1 d . . . C2 C 0.4203(7) 0.2642(3) 0.9571(3) 0.0270(12) Uani 1 1 d . . . H2 H 0.4106 0.2201 0.9510 0.032 Uiso 1 1 calc R . . C3 C 0.3059(7) 0.3004(3) 0.9911(4) 0.0298(13) Uani 1 1 d . . . H3 H 0.2150 0.2813 1.0063 0.036 Uiso 1 1 calc R . . C4 C 0.3267(7) 0.3633(3) 1.0022(4) 0.0287(13) Uani 1 1 d . . . H4 H 0.2516 0.3880 1.0273 0.034 Uiso 1 1 calc R . . C5 C 0.4585(6) 0.3913(3) 0.9766(3) 0.0263(12) Uani 1 1 d . . . H5 H 0.4723 0.4351 0.9843 0.032 Uiso 1 1 calc R . . C6 C 0.8203(6) 0.2212(3) 0.9385(3) 0.0248(12) Uani 1 1 d . . . C7 C 0.9536(7) 0.1994(3) 0.9054(4) 0.0324(14) Uani 1 1 d . . . H7 H 0.9819 0.2106 0.8504 0.039 Uiso 1 1 calc R . . C8 C 1.0444(7) 0.1610(3) 0.9538(4) 0.0378(15) Uani 1 1 d . . . H8 H 1.1348 0.1461 0.9311 0.045 Uiso 1 1 calc R . . C9 C 1.0064(7) 0.1441(3) 1.0332(4) 0.0312(14) Uani 1 1 d . . . H9 H 1.0694 0.1180 1.0656 0.037 Uiso 1 1 calc R . . C10 C 0.8740(8) 0.1659(3) 1.0655(4) 0.0396(16) Uani 1 1 d . . . H10 H 0.8455 0.1542 1.1203 0.048 Uiso 1 1 calc R . . C11 C 0.7827(7) 0.2046(3) 1.0187(4) 0.0342(15) Uani 1 1 d . . . H11 H 0.6933 0.2198 1.0422 0.041 Uiso 1 1 calc R . . C12 C 0.6377(6) 0.2157(3) 0.7932(3) 0.0239(12) Uani 1 1 d . . . C13 C 0.6073(6) 0.2345(3) 0.7125(4) 0.0271(12) Uani 1 1 d . . . H13 H 0.6274 0.2764 0.6959 0.032 Uiso 1 1 calc R . . C14 C 0.5474(6) 0.1925(3) 0.6554(4) 0.0281(13) Uani 1 1 d . . . H14 H 0.5252 0.2060 0.6003 0.034 Uiso 1 1 calc R . . C15 C 0.5202(7) 0.1313(3) 0.6783(4) 0.0308(14) Uani 1 1 d . . . H15 H 0.4805 0.1026 0.6389 0.037 Uiso 1 1 calc R . . C16 C 0.5510(9) 0.1118(3) 0.7592(5) 0.0470(19) Uani 1 1 d . . . H16 H 0.5328 0.0696 0.7750 0.056 Uiso 1 1 calc R . . C17 C 0.6083(7) 0.1538(3) 0.8168(4) 0.0341(14) Uani 1 1 d . . . H17 H 0.6276 0.1406 0.8724 0.041 Uiso 1 1 calc R . . C18 C 1.0874(7) 0.4512(3) 0.7849(4) 0.0280(13) Uani 1 1 d . . . C19 C 1.1844(6) 0.4618(3) 0.7212(3) 0.0244(12) Uani 1 1 d . . . H19 H 1.1668 0.4437 0.6679 0.029 Uiso 1 1 calc R . . C20 C 1.3032(8) 0.4973(3) 0.7336(4) 0.0398(16) Uani 1 1 d . . . H20 H 1.3677 0.5050 0.6882 0.048 Uiso 1 1 calc R . . C21 C 1.3361(7) 0.5234(3) 0.8109(4) 0.0345(15) Uani 1 1 d . . . H21 H 1.4238 0.5472 0.8185 0.041 Uiso 1 1 calc R . . C22 C 1.2402(7) 0.5143(3) 0.8760(4) 0.0337(15) Uani 1 1 d . . . H22 H 1.2595 0.5328 0.9289 0.040 Uiso 1 1 calc R . . C23 C 1.1119(7) 0.4770(3) 0.8632(4) 0.0272(13) Uani 1 1 d . . . H23 H 1.0442 0.4699 0.9074 0.033 Uiso 1 1 calc R . . C24 C 0.8691(7) 0.4292(3) 0.6609(4) 0.0293(13) Uani 1 1 d . . . C25 C 0.9223(7) 0.4072(3) 0.5854(4) 0.0316(14) Uani 1 1 d . . . H25 H 0.9893 0.3729 0.5845 0.038 Uiso 1 1 calc R . . C26 C 0.8780(8) 0.4350(4) 0.5114(4) 0.0418(17) Uani 1 1 d . . . H26 H 0.9156 0.4199 0.4600 0.050 Uiso 1 1 calc R . . C27 C 0.7789(8) 0.4851(4) 0.5116(4) 0.0438(18) Uani 1 1 d . . . H27 H 0.7471 0.5034 0.4607 0.053 Uiso 1 1 calc R . . C28 C 0.7280(8) 0.5075(3) 0.5862(4) 0.0365(15) Uani 1 1 d . . . H28 H 0.6636 0.5426 0.5869 0.044 Uiso 1 1 calc R . . C29 C 1.0276(6) 0.3247(3) 0.7380(3) 0.0244(12) Uani 1 1 d . . . C30 C 0.9548(7) 0.2798(3) 0.6916(4) 0.0288(13) Uani 1 1 d . . . H30 H 0.8596 0.2883 0.6693 0.035 Uiso 1 1 calc R . . C31 C 1.0202(7) 0.2228(3) 0.6779(4) 0.0340(14) Uani 1 1 d . . . H31 H 0.9698 0.1920 0.6457 0.041 Uiso 1 1 calc R . . C32 C 1.1581(7) 0.2094(3) 0.7103(4) 0.0323(14) Uani 1 1 d . . . H32 H 1.2023 0.1697 0.7006 0.039 Uiso 1 1 calc R . . C33 C 1.2314(7) 0.2539(3) 0.7568(4) 0.0328(14) Uani 1 1 d . . . H33 H 1.3267 0.2449 0.7788 0.039 Uiso 1 1 calc R . . C34 C 1.1678(6) 0.3114(3) 0.7716(4) 0.0279(13) Uani 1 1 d . . . H34 H 1.2182 0.3418 0.8044 0.033 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 Ru1 0.0187(2) 0.0256(3) 0.0173(2) -0.00322(17) -0.00207(16) 0.00411(18) Cl1 0.0281(7) 0.0236(7) 0.0271(7) -0.0019(5) -0.0012(5) -0.0001(5) Cl2 0.0233(7) 0.0276(7) 0.0235(6) -0.0001(5) -0.0070(5) 0.0015(5) Cl3 0.0296(7) 0.0294(7) 0.0227(6) -0.0019(5) -0.0091(6) 0.0032(6) P1 0.0197(7) 0.0279(8) 0.0181(6) -0.0034(5) -0.0005(5) 0.0030(6) P2 0.0208(7) 0.0325(8) 0.0196(7) -0.0023(6) -0.0007(5) 0.0005(6) N1 0.022(2) 0.024(2) 0.021(2) 0.0013(18) -0.0021(18) 0.0021(19) N2 0.051(4) 0.042(3) 0.054(4) 0.004(3) -0.012(3) -0.008(3) C1 0.029(3) 0.022(3) 0.015(2) -0.004(2) 0.002(2) 0.003(2) C2 0.031(3) 0.026(3) 0.024(3) -0.004(2) 0.000(2) 0.004(2) C3 0.022(3) 0.037(3) 0.030(3) 0.002(3) 0.005(2) -0.003(3) C4 0.025(3) 0.033(3) 0.028(3) -0.004(2) 0.001(2) 0.005(3) C5 0.027(3) 0.025(3) 0.027(3) -0.003(2) 0.000(2) 0.008(2) C6 0.023(3) 0.029(3) 0.023(3) -0.003(2) -0.003(2) 0.005(2) C7 0.023(3) 0.042(4) 0.033(3) 0.011(3) 0.005(2) 0.007(3) C8 0.027(3) 0.044(4) 0.043(4) 0.004(3) -0.001(3) 0.012(3) C9 0.034(3) 0.029(3) 0.031(3) 0.000(2) -0.006(3) 0.008(3) C10 0.047(4) 0.053(4) 0.020(3) 0.000(3) 0.000(3) 0.015(3) C11 0.033(3) 0.049(4) 0.021(3) 0.000(3) 0.002(3) 0.012(3) C12 0.015(3) 0.031(3) 0.025(3) -0.006(2) 0.001(2) 0.007(2) C13 0.024(3) 0.030(3) 0.027(3) -0.005(2) 0.002(2) -0.004(2) C14 0.025(3) 0.038(3) 0.022(3) -0.005(2) 0.000(2) -0.003(3) C15 0.028(3) 0.037(3) 0.027(3) -0.009(3) -0.004(2) -0.001(3) C16 0.056(5) 0.031(4) 0.054(4) 0.001(3) -0.016(4) -0.010(3) C17 0.038(4) 0.033(3) 0.031(3) 0.001(3) -0.006(3) 0.000(3) C18 0.026(3) 0.028(3) 0.030(3) 0.001(2) -0.003(2) 0.001(2) C19 0.029(3) 0.023(3) 0.021(3) 0.004(2) 0.004(2) 0.001(2) C20 0.032(4) 0.047(4) 0.041(4) 0.002(3) 0.003(3) 0.012(3) C21 0.025(3) 0.029(3) 0.050(4) 0.004(3) -0.008(3) -0.005(3) C22 0.038(4) 0.029(3) 0.034(3) -0.001(3) -0.010(3) 0.011(3) C23 0.029(3) 0.025(3) 0.028(3) -0.001(2) -0.006(2) 0.002(2) C24 0.026(3) 0.037(3) 0.025(3) 0.002(2) -0.005(2) -0.003(3) C25 0.027(3) 0.041(4) 0.027(3) -0.005(3) 0.000(2) -0.003(3) C26 0.040(4) 0.060(5) 0.025(3) -0.002(3) 0.003(3) -0.011(3) C27 0.047(4) 0.053(4) 0.030(3) 0.016(3) -0.009(3) -0.022(4) C28 0.037(4) 0.034(3) 0.039(3) 0.005(3) -0.007(3) -0.006(3) C29 0.022(3) 0.027(3) 0.025(3) -0.003(2) 0.006(2) 0.002(2) C30 0.020(3) 0.033(3) 0.033(3) -0.005(3) -0.002(2) 0.000(2) C31 0.037(4) 0.032(3) 0.033(3) -0.006(3) 0.000(3) -0.007(3) C32 0.031(3) 0.037(4) 0.029(3) -0.001(3) 0.005(3) 0.007(3) C33 0.023(3) 0.048(4) 0.028(3) 0.001(3) 0.004(2) 0.006(3) C34 0.023(3) 0.034(3) 0.026(3) 0.000(2) 0.003(2) -0.001(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru1 N1 2.172(5) . ? Ru1 P2 2.3192(18) . ? Ru1 Cl2 2.3330(14) . ? Ru1 Cl3 2.3386(15) . ? Ru1 Cl1 2.3728(15) . ? Ru1 P1 2.4152(17) . ? P1 C6 1.817(6) . ? P1 C12 1.823(6) . ? P1 C1 1.825(6) . ? P2 C29 1.826(6) . ? P2 C24 1.842(6) . ? P2 C18 1.853(6) . ? N1 C5 1.326(7) . ? N1 C1 1.353(7) . ? N2 C24 1.390(9) . ? N2 C28 1.407(9) . ? C1 C2 1.380(8) . ? C2 C3 1.402(9) . ? C3 C4 1.368(9) . ? C4 C5 1.396(9) . ? C6 C11 1.379(8) . ? C6 C7 1.399(8) . ? C7 C8 1.394(8) . ? C8 C9 1.369(9) . ? C9 C10 1.387(9) . ? C10 C11 1.386(9) . ? C12 C13 1.382(8) . ? C12 C17 1.400(9) . ? C13 C14 1.389(8) . ? C14 C15 1.378(9) . ? C15 C16 1.389(9) . ? C16 C17 1.388(9) . ? C18 C19 1.369(8) . ? C18 C23 1.389(8) . ? C19 C20 1.328(9) . ? C20 C21 1.390(9) . ? C21 C22 1.374(10) . ? C22 C23 1.422(9) . ? C24 C25 1.386(9) . ? C25 C26 1.386(9) . ? C26 C27 1.394(11) . ? C27 C28 1.370(10) . ? C29 C30 1.379(8) . ? C29 C34 1.406(8) . ? C30 C31 1.370(9) . ? C31 C32 1.380(9) . ? C32 C33 1.375(9) . ? C33 C34 1.375(9) . ? 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 Ru1 P2 172.64(13) . . ? N1 Ru1 Cl2 82.68(12) . . ? P2 Ru1 Cl2 92.84(5) . . ? N1 Ru1 Cl3 92.43(12) . . ? P2 Ru1 Cl3 91.37(6) . . ? Cl2 Ru1 Cl3 172.10(5) . . ? N1 Ru1 Cl1 94.38(13) . . ? P2 Ru1 Cl1 91.68(6) . . ? Cl2 Ru1 Cl1 93.12(5) . . ? Cl3 Ru1 Cl1 93.44(5) . . ? N1 Ru1 P1 66.62(13) . . ? P2 Ru1 P1 107.51(5) . . ? Cl2 Ru1 P1 87.78(5) . . ? Cl3 Ru1 P1 84.57(5) . . ? Cl1 Ru1 P1 160.73(6) . . ? C6 P1 C12 103.3(3) . . ? C6 P1 C1 107.0(3) . . ? C12 P1 C1 106.5(3) . . ? C6 P1 Ru1 122.0(2) . . ? C12 P1 Ru1 129.0(2) . . ? C1 P1 Ru1 82.98(18) . . ? C29 P2 C24 105.6(3) . . ? C29 P2 C18 101.6(3) . . ? C24 P2 C18 100.3(3) . . ? C29 P2 Ru1 111.5(2) . . ? C24 P2 Ru1 115.6(2) . . ? C18 P2 Ru1 120.3(2) . . ? C5 N1 C1 119.8(5) . . ? C5 N1 Ru1 132.5(4) . . ? C1 N1 Ru1 105.1(4) . . ? C24 N2 C28 119.6(6) . . ? N1 C1 C2 122.2(5) . . ? N1 C1 P1 104.4(4) . . ? C2 C1 P1 132.7(4) . . ? C1 C2 C3 117.8(6) . . ? C4 C3 C2 119.3(6) . . ? C3 C4 C5 119.9(6) . . ? N1 C5 C4 120.9(6) . . ? C11 C6 C7 119.0(5) . . ? C11 C6 P1 124.1(5) . . ? C7 C6 P1 117.0(4) . . ? C8 C7 C6 119.5(6) . . ? C9 C8 C7 121.5(6) . . ? C8 C9 C10 118.7(6) . . ? C11 C10 C9 120.7(6) . . ? C6 C11 C10 120.7(6) . . ? C13 C12 C17 119.3(5) . . ? C13 C12 P1 121.8(5) . . ? C17 C12 P1 118.8(4) . . ? C12 C13 C14 120.5(6) . . ? C15 C14 C13 120.3(5) . . ? C14 C15 C16 119.9(6) . . ? C17 C16 C15 120.1(6) . . ? C16 C17 C12 120.0(6) . . ? C19 C18 C23 120.6(6) . . ? C19 C18 P2 116.4(4) . . ? C23 C18 P2 122.9(5) . . ? C20 C19 C18 120.1(6) . . ? C19 C20 C21 122.2(7) . . ? C22 C21 C20 119.2(6) . . ? C21 C22 C23 119.1(6) . . ? C18 C23 C22 118.7(6) . . ? C25 C24 N2 119.6(6) . . ? C25 C24 P2 122.7(5) . . ? N2 C24 P2 117.7(5) . . ? C26 C25 C24 120.2(6) . . ? C25 C26 C27 120.7(6) . . ? C28 C27 C26 119.1(6) . . ? C27 C28 N2 120.8(7) . . ? C30 C29 C34 119.6(5) . . ? C30 C29 P2 118.6(4) . . ? C34 C29 P2 121.5(4) . . ? C31 C30 C29 119.9(5) . . ? C30 C31 C32 120.8(6) . . ? C33 C32 C31 119.7(6) . . ? C34 C33 C32 120.5(6) . . ? C33 C34 C29 119.4(6) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.548 _refine_diff_density_min -0.936 _refine_diff_density_rms 0.166 #===END