# ic9712939.cif data_concha4 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C72 H60 Au3 P4 S4 V' _chemical_formula_weight 1819.16 _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' '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' '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' 'V' 'V' 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 '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)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 32.110(6) _cell_length_b 13.087(2) _cell_length_c 20.620(3) _cell_angle_alpha 90.00 _cell_angle_beta 129.466(7) _cell_angle_gamma 90.00 _cell_volume 6689.4(19) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 60 _cell_measurement_theta_min 3 _cell_measurement_theta_max 12.5 _exptl_crystal_description plate _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.806 _exptl_crystal_density_method ? _exptl_crystal_F_000 3504 _exptl_absorpt_coefficient_mu 6.956 _exptl_absorpt_correction_type Psi-scans _exptl_absorpt_correction_T_min 0.742 _exptl_absorpt_correction_T_max 0.961 _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 Siemens-P4 _diffrn_measurement_method theta-2theta _diffrn_standards_number 3 _diffrn_standards_interval_count 247 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 8076 _diffrn_reflns_av_R_equivalents 0.0804 _diffrn_reflns_av_sigmaI/netI 0.1261 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.46 _diffrn_reflns_theta_max 22.50 _reflns_number_total 4097 _reflns_number_observed 2595 _reflns_observed_criterion >2sigma(I) _computing_data_collection Siemens-XSCANS _computing_cell_refinement Siemens-XSCANS _computing_data_reduction Siemens-XSCANS _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics Siemens-XP _computing_publication_material SHELXL-93 _refine_special_details ; Refinement on F^2^ for ALL reflections except for 9 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0133P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary 'Heavy-atom method' _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4088 _refine_ls_number_parameters 380 _refine_ls_number_restraints 336 _refine_ls_R_factor_all 0.0796 _refine_ls_R_factor_obs 0.0399 _refine_ls_wR_factor_all 0.0814 _refine_ls_wR_factor_obs 0.0662 _refine_ls_goodness_of_fit_all 0.836 _refine_ls_goodness_of_fit_obs 0.982 _refine_ls_restrained_S_all 0.914 _refine_ls_restrained_S_obs 0.932 _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Au1 Au 0.10090(2) 0.04683(4) 0.78473(3) 0.0258(2) Uani 1 d . . Au2 Au 0.0000 0.27195(5) 0.7500 0.0217(2) Uani 1 d S . V V 0.0000 0.0401(2) 0.7500 0.0184(7) Uani 1 d S . S1 S 0.07168(10) 0.1364(2) 0.8495(2) 0.0209(8) Uani 1 d . . S2 S 0.01717(11) -0.0546(2) 0.6848(2) 0.0303(9) Uani 1 d . . P1 P 0.17023(11) 0.0189(2) 0.7838(2) 0.0212(8) Uani 1 d . . P2 P -0.00787(11) 0.3595(2) 0.8417(2) 0.0212(8) Uani 1 d . . C11 C 0.1495(4) 0.0320(8) 0.6779(8) 0.027(3) Uani 1 d DU . C12 C 0.1150(4) 0.1111(8) 0.6294(8) 0.032(3) Uani 1 d DU . H12 H 0.1033(4) 0.1541(8) 0.6522(8) 0.039 Uiso 1 calc R . C13 C 0.0970(4) 0.1306(9) 0.5516(8) 0.037(3) Uani 1 d DU . H13 H 0.0724(4) 0.1849(9) 0.5194(8) 0.044 Uiso 1 calc R . C14 C 0.1156(4) 0.0681(8) 0.5187(9) 0.037(3) Uani 1 d DU . H14 H 0.1038(4) 0.0810(8) 0.4640(9) 0.044 Uiso 1 calc R . C15 C 0.1512(5) -0.0127(9) 0.5661(8) 0.037(3) Uani 1 d DU . H15 H 0.1641(5) -0.0547(9) 0.5447(8) 0.044 Uiso 1 calc R . C16 C 0.1667(4) -0.0290(9) 0.6437(8) 0.027(3) Uani 1 d DU . H16 H 0.1904(4) -0.0844(9) 0.6760(8) 0.033 Uiso 1 calc R . C21 C 0.2292(4) 0.1043(8) 0.8480(7) 0.021(3) Uani 1 d DU . C22 C 0.2561(4) 0.1361(8) 0.8181(7) 0.030(3) Uani 1 d DU . H22 H 0.2426(4) 0.1167(8) 0.7634(7) 0.037 Uiso 1 calc R . C23 C 0.3024(4) 0.1958(8) 0.8683(8) 0.034(3) Uani 1 d DU . H23 H 0.3209(4) 0.2177(8) 0.8488(8) 0.041 Uiso 1 calc R . C24 C 0.3208(5) 0.2226(9) 0.9484(8) 0.041(3) Uani 1 d DU . H24 H 0.3521(5) 0.2640(9) 0.9832(8) 0.049 Uiso 1 calc R . C25 C 0.2950(5) 0.1907(9) 0.9782(8) 0.041(3) Uani 1 d DU . H25 H 0.3085(5) 0.2087(9) 1.0331(8) 0.049 Uiso 1 calc R . C26 C 0.2491(4) 0.1322(9) 0.9266(8) 0.032(3) Uani 1 d DU . H26 H 0.2307(4) 0.1108(9) 0.9465(8) 0.038 Uiso 1 calc R . C31 C 0.1994(4) -0.1091(9) 0.8230(7) 0.024(3) Uani 1 d DU . C32 C 0.1690(4) -0.1853(8) 0.8212(7) 0.025(3) Uani 1 d DU . H32 H 0.1338(4) -0.1703(8) 0.8021(7) 0.030 Uiso 1 calc R . C33 C 0.1893(5) -0.2838(9) 0.8470(8) 0.043(3) Uani 1 d DU . H33 H 0.1676(5) -0.3359(9) 0.8443(8) 0.052 Uiso 1 calc R . C34 C 0.2404(5) -0.3067(10) 0.8765(9) 0.049(4) Uani 1 d DU . H34 H 0.2546(5) -0.3735(10) 0.8965(9) 0.059 Uiso 1 calc R . C35 C 0.2713(5) -0.2319(9) 0.8768(9) 0.049(4) Uani 1 d DU . H35 H 0.3060(5) -0.2481(9) 0.8944(9) 0.059 Uiso 1 calc R . C36 C 0.2510(4) -0.1327(9) 0.8511(8) 0.038(3) Uani 1 d DU . H36 H 0.2724(4) -0.0810(9) 0.8528(8) 0.046 Uiso 1 calc R . C41 C -0.0767(4) 0.3842(8) 0.8037(7) 0.027(3) Uani 1 d DU . C42 C -0.1194(5) 0.3800(10) 0.7179(9) 0.056(4) Uani 1 d DU . H42 H -0.1132(5) 0.3636(10) 0.6798(9) 0.067 Uiso 1 calc R . C43 C -0.1725(5) 0.4004(12) 0.6879(10) 0.078(5) Uani 1 d DU . H43 H -0.2019(5) 0.4006(12) 0.6293(10) 0.093 Uiso 1 calc R . C44 C -0.1810(5) 0.4197(11) 0.7432(9) 0.058(4) Uani 1 d DU . H44 H -0.2169(5) 0.4305(11) 0.7222(9) 0.070 Uiso 1 calc R . C45 C -0.1402(5) 0.4241(10) 0.8273(10) 0.054(4) Uani 1 d DU . H45 H -0.1472(5) 0.4390(10) 0.8647(10) 0.064 Uiso 1 calc R . C46 C -0.0862(4) 0.4057(10) 0.8582(9) 0.040(3) Uani 1 d DU . H46 H -0.0570(4) 0.4084(10) 0.9169(9) 0.048 Uiso 1 calc R . C51 C 0.0228(4) 0.4839(8) 0.8638(8) 0.036(3) Uani 1 d DU . C52 C 0.0785(5) 0.4877(9) 0.9086(8) 0.044(4) Uani 1 d DU . H52 H 0.0985(5) 0.4257(9) 0.9282(8) 0.052 Uiso 1 calc R . C53 C 0.1058(5) 0.5798(10) 0.9254(9) 0.059(4) Uani 1 d DU . H53 H 0.1437(5) 0.5805(10) 0.9562(9) 0.070 Uiso 1 calc R . C54 C 0.0769(5) 0.6694(10) 0.8966(10) 0.068(5) Uani 1 d DU . H54 H 0.0951(5) 0.7323(10) 0.9079(10) 0.081 Uiso 1 calc R . C55 C 0.0212(6) 0.6696(9) 0.8511(12) 0.074(5) Uani 1 d DU . H55 H 0.0012(6) 0.7314(9) 0.8309(12) 0.089 Uiso 1 calc R . C56 C -0.0041(6) 0.5751(9) 0.8362(11) 0.066(5) Uani 1 d DU . H56 H -0.0420(6) 0.5744(9) 0.8052(11) 0.079 Uiso 1 calc R . C61 C 0.0241(4) 0.3017(7) 0.9437(8) 0.024(3) Uani 1 d DU . C62 C 0.0514(5) 0.3563(9) 1.0183(8) 0.031(3) Uani 1 d DU . H62 H 0.0552(5) 0.4282(9) 1.0175(8) 0.037 Uiso 1 calc R . C63 C 0.0735(5) 0.3081(10) 1.0944(8) 0.039(3) Uani 1 d DU . H63 H 0.0939(5) 0.3456(10) 1.1455(8) 0.047 Uiso 1 calc R . C64 C 0.0651(4) 0.2055(9) 1.0934(9) 0.035(3) Uani 1 d DU . H64 H 0.0780(4) 0.1728(9) 1.1442(9) 0.041 Uiso 1 calc R . C65 C 0.0387(5) 0.1485(9) 1.0216(8) 0.029(3) Uani 1 d DU . H65 H 0.0341(5) 0.0771(9) 1.0233(8) 0.035 Uiso 1 calc R . C66 C 0.0187(4) 0.1954(8) 0.9466(8) 0.026(3) Uani 1 d DU . H66 H 0.0012(4) 0.1556(8) 0.8969(8) 0.031 Uiso 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 Au1 0.0159(3) 0.0263(3) 0.0407(4) 0.0072(3) 0.0207(3) 0.0074(3) Au2 0.0210(4) 0.0148(4) 0.0317(5) 0.000 0.0179(4) 0.000 V 0.0074(13) 0.0152(15) 0.029(2) 0.000 0.0101(14) 0.000 S1 0.009(2) 0.018(2) 0.028(2) -0.0027(15) 0.008(2) 0.0005(13) S2 0.020(2) 0.025(2) 0.047(2) -0.013(2) 0.022(2) 0.000(2) P1 0.015(2) 0.020(2) 0.031(2) 0.003(2) 0.016(2) 0.0046(14) P2 0.019(2) 0.016(2) 0.031(2) -0.004(2) 0.016(2) 0.0012(14) C11 0.002(5) 0.032(7) 0.035(7) 0.010(7) 0.006(5) -0.002(6) C12 0.034(8) 0.022(7) 0.045(7) 0.007(7) 0.026(7) 0.004(6) C13 0.016(7) 0.041(8) 0.039(7) 0.007(7) 0.011(7) 0.008(6) C14 0.024(7) 0.045(9) 0.033(7) 0.010(7) 0.014(7) -0.011(6) C15 0.033(8) 0.044(8) 0.041(7) -0.004(7) 0.027(7) -0.006(6) C16 0.014(6) 0.034(7) 0.033(6) 0.004(7) 0.015(6) 0.006(6) C21 0.004(6) 0.017(6) 0.031(6) 0.000(6) 0.006(6) -0.001(5) C22 0.019(6) 0.030(7) 0.031(7) -0.004(6) 0.010(6) -0.005(6) C23 0.016(6) 0.030(8) 0.046(7) 0.014(7) 0.015(6) 0.001(6) C24 0.026(7) 0.020(7) 0.037(7) 0.004(7) 0.002(7) -0.011(6) C25 0.038(7) 0.030(8) 0.032(7) -0.007(7) 0.012(7) 0.003(7) C26 0.025(6) 0.026(7) 0.031(7) -0.009(7) 0.012(6) -0.013(6) C31 0.021(6) 0.030(6) 0.032(8) 0.009(6) 0.022(6) -0.004(6) C32 0.020(6) 0.040(7) 0.018(8) 0.008(6) 0.013(6) 0.016(6) C33 0.039(6) 0.040(6) 0.050(10) 0.018(8) 0.027(7) 0.009(7) C34 0.037(7) 0.045(7) 0.055(11) 0.023(8) 0.024(8) 0.015(7) C35 0.025(6) 0.046(7) 0.065(11) 0.011(8) 0.023(8) 0.023(7) C36 0.017(6) 0.041(7) 0.051(10) 0.003(7) 0.019(7) 0.013(6) C41 0.028(6) 0.017(7) 0.044(7) 0.007(6) 0.027(6) 0.002(6) C42 0.033(7) 0.094(12) 0.036(7) -0.002(9) 0.021(7) 0.027(8) C43 0.026(6) 0.128(14) 0.056(9) -0.009(11) 0.015(7) 0.013(9) C44 0.021(6) 0.072(11) 0.069(9) -0.017(9) 0.022(7) -0.001(7) C45 0.036(6) 0.077(11) 0.068(8) 0.002(9) 0.043(7) 0.005(8) C46 0.025(6) 0.058(9) 0.039(7) -0.006(8) 0.021(6) 0.002(7) C51 0.052(6) 0.015(6) 0.068(10) -0.020(7) 0.050(8) -0.010(6) C52 0.046(6) 0.035(7) 0.060(10) -0.002(7) 0.039(8) -0.010(7) C53 0.057(8) 0.048(8) 0.074(12) -0.022(8) 0.043(9) -0.027(8) C54 0.093(8) 0.034(7) 0.122(14) -0.034(9) 0.090(10) -0.040(8) C55 0.099(8) 0.014(6) 0.154(16) -0.014(9) 0.101(11) -0.002(8) C56 0.065(8) 0.022(7) 0.135(15) -0.029(9) 0.075(10) -0.014(7) C61 0.008(6) 0.025(6) 0.040(7) 0.002(6) 0.016(6) 0.012(5) C62 0.038(8) 0.033(7) 0.036(7) -0.009(7) 0.030(7) -0.002(7) C63 0.031(8) 0.049(7) 0.035(7) -0.011(7) 0.020(7) -0.007(7) C64 0.027(7) 0.050(7) 0.040(7) 0.006(8) 0.028(7) 0.004(7) C65 0.040(8) 0.023(6) 0.044(8) 0.009(7) 0.036(7) 0.005(6) C66 0.022(7) 0.027(6) 0.043(7) 0.003(6) 0.027(6) 0.003(5) _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 Au1 P1 2.268(3) . Y Au1 S1 2.374(3) . Y Au1 S2 2.489(3) . Y Au1 V 2.8405(7) . Y Au2 P2 2.358(3) . Y Au2 P2 2.358(3) 2_556 Y Au2 S1 2.579(3) 2_556 Y Au2 S1 2.579(3) . Y Au2 V 3.034(3) . Y V S2 2.142(3) 2_556 Y V S2 2.142(3) . Y V S1 2.257(3) . Y V S1 2.257(3) 2_556 Y V Au1 2.8405(7) 2_556 Y P1 C31 1.837(12) . Y P1 C11 1.840(13) . Y P1 C21 1.845(11) . Y P2 C51 1.805(11) . Y P2 C61 1.818(13) . Y P2 C41 1.846(11) . Y C11 C12 1.376(13) . ? C11 C16 1.393(13) . ? C12 C13 1.339(15) . ? C13 C14 1.415(14) . ? C14 C15 1.400(13) . ? C15 C16 1.356(14) . ? C21 C26 1.362(14) . ? C21 C22 1.406(13) . ? C22 C23 1.391(13) . ? C23 C24 1.400(15) . ? C24 C25 1.372(14) . ? C25 C26 1.378(13) . ? C31 C32 1.381(13) . ? C31 C36 1.397(12) . ? C32 C33 1.389(13) . ? C33 C34 1.371(13) . ? C34 C35 1.392(14) . ? C35 C36 1.397(14) . ? C41 C46 1.368(14) . ? C41 C42 1.388(14) . ? C42 C43 1.422(14) . ? C43 C44 1.35(2) . ? C44 C45 1.36(2) . ? C45 C46 1.436(14) . ? C51 C56 1.366(14) . ? C51 C52 1.400(13) . ? C52 C53 1.398(14) . ? C53 C54 1.374(15) . ? C54 C55 1.39(2) . ? C55 C56 1.403(14) . ? C61 C62 1.391(14) . ? C61 C66 1.408(13) . ? C62 C63 1.40(2) . ? C63 C64 1.367(14) . ? C64 C65 1.367(14) . ? C65 C66 1.385(14) . ? 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 P1 Au1 S1 145.66(11) . . Y P1 Au1 S2 117.18(11) . . Y S1 Au1 S2 97.11(9) . . Y P1 Au1 V 164.00(9) . . Y S1 Au1 V 50.33(8) . . Y S2 Au1 V 46.82(8) . . Y P2 Au2 P2 121.8(2) . 2_556 Y P2 Au2 S1 118.44(10) . 2_556 Y P2 Au2 S1 101.10(11) 2_556 2_556 Y P2 Au2 S1 101.10(10) . . Y P2 Au2 S1 118.44(10) 2_556 . Y S1 Au2 S1 93.10(13) 2_556 . Y P2 Au2 V 119.09(8) . . Y P2 Au2 V 119.09(8) 2_556 . Y S1 Au2 V 46.55(6) 2_556 . Y S1 Au2 V 46.55(6) . . Y S2 V S2 109.3(2) 2_556 . Y S2 V S1 105.85(12) 2_556 . Y S2 V S1 111.93(10) . . Y S2 V S1 111.93(10) 2_556 2_556 Y S2 V S1 105.85(12) . 2_556 Y S1 V S1 112.1(2) . 2_556 Y S2 V Au1 57.92(7) 2_556 2_556 Y S2 V Au1 124.53(10) . 2_556 Y S1 V Au1 123.53(10) . 2_556 Y S1 V Au1 54.06(7) 2_556 2_556 Y S2 V Au1 124.53(10) 2_556 . Y S2 V Au1 57.92(8) . . Y S1 V Au1 54.06(7) . . Y S1 V Au1 123.53(10) 2_556 . Y Au1 V Au1 176.45(11) 2_556 . Y S2 V Au2 125.37(11) 2_556 . Y S2 V Au2 125.37(11) . . Y S1 V Au2 56.04(9) . . Y S1 V Au2 56.04(9) 2_556 . Y Au1 V Au2 88.23(6) 2_556 . Y Au1 V Au2 88.23(6) . . Y V S1 Au1 75.62(10) . . Y V S1 Au2 77.40(10) . . Y Au1 S1 Au2 111.33(13) . . Y V S2 Au1 75.25(10) . . Y C31 P1 C11 107.8(5) . . ? C31 P1 C21 103.4(5) . . ? C11 P1 C21 103.2(5) . . ? C31 P1 Au1 111.8(3) . . Y C11 P1 Au1 112.2(3) . . Y C21 P1 Au1 117.5(3) . . Y C51 P2 C61 105.5(5) . . ? C51 P2 C41 105.3(5) . . ? C61 P2 C41 101.9(5) . . ? C51 P2 Au2 108.8(4) . . Y C61 P2 Au2 117.1(3) . . Y C41 P2 Au2 117.1(4) . . Y C12 C11 C16 117.3(12) . . ? C12 C11 P1 116.7(9) . . ? C16 C11 P1 126.0(9) . . ? C13 C12 C11 123.3(12) . . ? C12 C13 C14 118.1(12) . . ? C15 C14 C13 120.6(13) . . ? C16 C15 C14 117.8(12) . . ? C15 C16 C11 122.8(11) . . ? C26 C21 C22 119.4(11) . . ? C26 C21 P1 120.5(8) . . ? C22 C21 P1 120.0(9) . . ? C23 C22 C21 120.2(11) . . ? C22 C23 C24 118.0(11) . . ? C25 C24 C23 122.0(12) . . ? C24 C25 C26 118.6(12) . . ? C21 C26 C25 121.9(11) . . ? C32 C31 C36 118.9(11) . . ? C32 C31 P1 119.5(8) . . ? C36 C31 P1 121.6(8) . . ? C31 C32 C33 120.5(10) . . ? C34 C33 C32 120.7(12) . . ? C33 C34 C35 119.8(13) . . ? C34 C35 C36 119.4(11) . . ? C31 C36 C35 120.6(11) . . ? C46 C41 C42 120.0(11) . . ? C46 C41 P2 121.4(9) . . ? C42 C41 P2 118.6(9) . . ? C41 C42 C43 119.1(13) . . ? C44 C43 C42 119.7(14) . . ? C43 C44 C45 122.5(13) . . ? C44 C45 C46 118.2(13) . . ? C41 C46 C45 120.4(12) . . ? C56 C51 C52 116.7(12) . . ? C56 C51 P2 125.7(9) . . ? C52 C51 P2 117.5(8) . . ? C53 C52 C51 122.0(12) . . ? C54 C53 C52 118.9(12) . . ? C53 C54 C55 121.2(13) . . ? C54 C55 C56 117.5(13) . . ? C51 C56 C55 123.6(12) . . ? C62 C61 C66 118.0(12) . . ? C62 C61 P2 124.1(9) . . ? C66 C61 P2 117.8(9) . . ? C61 C62 C63 121.6(12) . . ? C64 C63 C62 118.2(12) . . ? C63 C64 C65 122.2(13) . . ? C64 C65 C66 119.7(11) . . ? C65 C66 C61 120.2(12) . . ? _refine_diff_density_max 1.203 _refine_diff_density_min -1.604 _refine_diff_density_rms 0.163