# Electronic Supplementary Material (ESI) for Chemical Science # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # 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_jxia03a_0m _database_code_depnum_ccdc_archive 'CCDC 871414' #TrackingRef '10095_web_deposit_cif_file_0_JeffreyW.Bacon_1331650548.jxia03a_0m-final.cif' _symmetry_space_group_name_hall '-P 2yn' #Added by publCIF _audit_update_record ; 2012-03-06 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H32' _chemical_formula_sum 'C48 H32' _chemical_formula_weight 608.74 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 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' 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 12.9325(2) _cell_length_b 8.01030(10) _cell_length_c 19.3676(3) _cell_angle_alpha 90.00 _cell_angle_beta 105.3630(10) _cell_angle_gamma 90.00 _cell_volume 1934.66(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9839 _cell_measurement_theta_min 3.705 _cell_measurement_theta_max 65.742 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.146 _exptl_crystal_size_mid 0.092 _exptl_crystal_size_min 0.085 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.045 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 640 _exptl_absorpt_coefficient_mu 0.448 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6569 _exptl_absorpt_correction_T_max 0.7528 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator multilayer _diffrn_measurement_device_type 'Bruker Proteum-R' _diffrn_measurement_method '\f & \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 3374 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0153 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.70 _diffrn_reflns_theta_max 66.30 _reflns_number_total 3374 _reflns_number_gt 3192 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2006)' _computing_cell_refinement 'SAINT (Bruker, 2006)' _computing_data_reduction 'SAINT (Bruker, 2006)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'OLEX2 (Dolmanov, et al. 2009)' _computing_publication_material 'PublCIF v.1.9.5_c (IUCr)' _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. CheckCIF Alert and Discussion: Alert level A PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of . 226 A**3 Discussion: The voids contain disordered solvent at partial occupancy. A satisfactory disorder model for the solvent was not found, and therefore the OLEX2 Solvent Mask routine (similar to PLATON/SQUEEZE) was used to mask out the disordered density. ; _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^)+(0.0520P)^2^+0.7841P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3374 _refine_ls_number_parameters 220 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0432 _refine_ls_R_factor_gt 0.0414 _refine_ls_wR_factor_ref 0.1126 _refine_ls_wR_factor_gt 0.1115 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.088 _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 C11 C 0.13176(11) 0.70935(18) 0.09304(7) 0.0301(3) Uani 1 1 d . . . H11 H 0.1405(13) 0.746(2) 0.1429(9) 0.036 Uiso 1 1 d . . . C10 C 0.14934(10) 0.54152(17) 0.07955(7) 0.0283(3) Uani 1 1 d . . . C13 C 0.20645(11) 0.42328(17) 0.13551(7) 0.0284(3) Uani 1 1 d . . . C18 C 0.29974(11) 0.47631(17) 0.18594(7) 0.0296(3) Uani 1 1 d . . . H18 H 0.3110 0.5920 0.1958 0.035 Uiso 1 1 calc R . . C17 C 0.37572(11) 0.36221(17) 0.22152(7) 0.0303(3) Uani 1 1 d . . . H17 H 0.4385 0.4013 0.2552 0.036 Uiso 1 1 calc R . . C16 C 0.36206(11) 0.19044(17) 0.20901(7) 0.0289(3) Uani 1 1 d . . . C19 C 0.45780(11) 0.08013(17) 0.22372(7) 0.0299(3) Uani 1 1 d . . . C24 C 0.55538(12) 0.12470(18) 0.27171(7) 0.0312(3) Uani 1 1 d . . . H24 H 0.5553 0.1947 0.3113 0.037 Uiso 1 1 calc R . . C23 C 0.65184(12) 0.06836(17) 0.26237(7) 0.0310(3) Uani 1 1 d . . . H23 H 0.7168 0.1004 0.2958 0.037 Uiso 1 1 calc R . . C22 C 0.65614(11) -0.03493(16) 0.20477(7) 0.0307(3) Uani 1 1 d . . . C1 C 0.25021(11) 1.03126(16) -0.17358(7) 0.0303(3) Uani 1 1 d . . . C6 C 0.25837(13) 1.09535(18) -0.10507(8) 0.0370(4) Uani 1 1 d . . . H6 H 0.3062 1.1852 -0.0878 0.044 Uiso 1 1 calc R . . C5 C 0.19819(13) 1.03032(17) -0.06207(8) 0.0363(3) Uani 1 1 d . . . H5 H 0.2060 1.0754 -0.0156 0.044 Uiso 1 1 calc R . . C4 C 0.12600(11) 0.89928(17) -0.08593(8) 0.0304(3) Uani 1 1 d . . . C7 C 0.10530(10) 0.77984(17) -0.03245(7) 0.0288(3) Uani 1 1 d . . . C8 C 0.10861(11) 0.60867(17) -0.04669(7) 0.0292(3) Uani 1 1 d . . . H8 H 0.0960 0.5719 -0.0948 0.035 Uiso 1 1 calc R . . C9 C 0.12980(11) 0.49270(17) 0.00772(7) 0.0294(3) Uani 1 1 d . . . H9 H 0.1312 0.3775 -0.0036 0.035 Uiso 1 1 calc R . . C14 C 0.18591(11) 0.25164(17) 0.13120(7) 0.0293(3) Uani 1 1 d . . . H14 H 0.1187 0.2126 0.1029 0.035 Uiso 1 1 calc R . . C15 C 0.26123(11) 0.13752(17) 0.16723(7) 0.0297(3) Uani 1 1 d . . . H15 H 0.2446 0.0218 0.1637 0.036 Uiso 1 1 calc R . . C2 C 0.16199(11) 0.92740(17) -0.20190(7) 0.0303(3) Uani 1 1 d . . . H2 H 0.1434 0.9014 -0.2515 0.036 Uiso 1 1 calc R . . C3 C 0.10138(11) 0.86190(17) -0.15924(7) 0.0307(3) Uani 1 1 d . . . H3 H 0.0425 0.7908 -0.1798 0.037 Uiso 1 1 calc R . . C20 C 0.46195(12) -0.04930(18) 0.17585(8) 0.0360(3) Uani 1 1 d . . . H20 H 0.3971 -0.0991 0.1490 0.043 Uiso 1 1 calc R . . C21 C 0.55854(12) -0.10604(17) 0.16687(8) 0.0362(3) Uani 1 1 d . . . H21 H 0.5588 -0.1949 0.1344 0.043 Uiso 1 1 calc R . . C12 C 0.10940(11) 0.82569(17) 0.03815(7) 0.0304(3) Uani 1 1 d . . . H12 H 0.0966 0.9386 0.0485 0.037 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 C11 0.0299(7) 0.0323(7) 0.0291(7) -0.0072(6) 0.0094(6) -0.0013(5) C10 0.0260(7) 0.0291(7) 0.0307(7) -0.0039(5) 0.0090(5) -0.0043(5) C13 0.0298(7) 0.0309(7) 0.0270(7) -0.0033(5) 0.0117(6) -0.0025(5) C18 0.0357(7) 0.0279(7) 0.0269(7) -0.0061(5) 0.0114(6) -0.0046(6) C17 0.0338(7) 0.0326(7) 0.0242(6) -0.0041(5) 0.0074(5) -0.0067(6) C16 0.0354(7) 0.0302(7) 0.0223(6) 0.0022(5) 0.0097(5) -0.0062(6) C19 0.0358(7) 0.0265(7) 0.0274(7) 0.0060(5) 0.0081(6) -0.0058(5) C24 0.0394(8) 0.0299(7) 0.0232(6) 0.0035(5) 0.0062(6) -0.0047(6) C23 0.0359(7) 0.0295(7) 0.0238(7) 0.0040(5) 0.0014(6) -0.0043(6) C22 0.0377(8) 0.0212(6) 0.0295(7) 0.0045(5) 0.0022(6) 0.0006(5) C1 0.0378(7) 0.0196(6) 0.0311(7) 0.0030(5) 0.0049(6) 0.0031(5) C6 0.0497(9) 0.0232(7) 0.0364(8) -0.0041(6) 0.0084(7) -0.0051(6) C5 0.0495(9) 0.0253(7) 0.0335(7) -0.0067(6) 0.0100(7) -0.0007(6) C4 0.0301(7) 0.0257(7) 0.0337(7) -0.0027(5) 0.0055(6) 0.0061(5) C7 0.0260(6) 0.0276(7) 0.0310(7) -0.0048(5) 0.0047(5) 0.0009(5) C8 0.0297(7) 0.0302(7) 0.0272(7) -0.0062(5) 0.0064(6) -0.0022(5) C9 0.0302(7) 0.0251(6) 0.0331(7) -0.0061(5) 0.0088(6) -0.0038(5) C14 0.0284(7) 0.0315(7) 0.0285(7) -0.0028(5) 0.0081(5) -0.0082(6) C15 0.0339(7) 0.0278(7) 0.0280(7) 0.0009(5) 0.0093(6) -0.0088(6) C2 0.0334(7) 0.0270(7) 0.0262(7) 0.0010(5) 0.0006(6) 0.0068(5) C3 0.0286(7) 0.0278(7) 0.0318(7) -0.0011(6) 0.0014(6) 0.0043(5) C20 0.0372(8) 0.0266(7) 0.0396(8) -0.0015(6) 0.0022(6) -0.0064(6) C21 0.0422(8) 0.0221(7) 0.0399(8) -0.0040(6) 0.0033(7) -0.0015(6) C12 0.0298(7) 0.0260(7) 0.0356(7) -0.0070(6) 0.0089(6) 0.0018(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 C11 C12 1.386(2) . ? C11 C10 1.400(2) . ? C11 H11 0.987(17) . ? C10 C9 1.4021(19) . ? C10 C13 1.481(2) . ? C13 C14 1.3986(19) . ? C13 C18 1.402(2) . ? C18 C17 1.385(2) . ? C18 H18 0.9500 . ? C17 C16 1.400(2) . ? C17 H17 0.9500 . ? C16 C15 1.4057(19) . ? C16 C19 1.486(2) . ? C19 C24 1.401(2) . ? C19 C20 1.401(2) . ? C24 C23 1.383(2) . ? C24 H24 0.9500 . ? C23 C22 1.402(2) . ? C23 H23 0.9500 . ? C22 C21 1.402(2) . ? C22 C1 1.490(2) 3_665 ? C1 C6 1.400(2) . ? C1 C2 1.401(2) . ? C1 C22 1.490(2) 3_665 ? C6 C5 1.383(2) . ? C6 H6 0.9500 . ? C5 C4 1.399(2) . ? C5 H5 0.9500 . ? C4 C3 1.403(2) . ? C4 C7 1.485(2) . ? C7 C8 1.4015(19) . ? C7 C12 1.4032(19) . ? C8 C9 1.377(2) . ? C8 H8 0.9500 . ? C9 H9 0.9500 . ? C14 C15 1.382(2) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C2 C3 1.384(2) . ? C2 H2 0.9500 . ? C3 H3 0.9500 . ? C20 C21 1.383(2) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C12 H12 0.9500 . ? 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 C12 C11 C10 120.93(13) . . ? C12 C11 H11 119.9(10) . . ? C10 C11 H11 119.1(10) . . ? C11 C10 C9 117.24(13) . . ? C11 C10 C13 123.50(12) . . ? C9 C10 C13 118.14(12) . . ? C14 C13 C18 117.02(13) . . ? C14 C13 C10 122.34(12) . . ? C18 C13 C10 119.10(12) . . ? C17 C18 C13 120.86(13) . . ? C17 C18 H18 119.6 . . ? C13 C18 H18 119.6 . . ? C18 C17 C16 121.49(13) . . ? C18 C17 H17 119.3 . . ? C16 C17 H17 119.3 . . ? C17 C16 C15 116.82(13) . . ? C17 C16 C19 119.39(12) . . ? C15 C16 C19 121.99(12) . . ? C24 C19 C20 116.22(13) . . ? C24 C19 C16 122.27(13) . . ? C20 C19 C16 119.29(12) . . ? C23 C24 C19 121.02(13) . . ? C23 C24 H24 119.5 . . ? C19 C24 H24 119.5 . . ? C24 C23 C22 121.61(13) . . ? C24 C23 H23 119.2 . . ? C22 C23 H23 119.2 . . ? C23 C22 C21 115.88(13) . . ? C23 C22 C1 121.26(12) . 3_665 ? C21 C22 C1 120.76(13) . 3_665 ? C6 C1 C2 115.96(13) . . ? C6 C1 C22 120.77(13) . 3_665 ? C2 C1 C22 121.20(12) . 3_665 ? C5 C6 C1 121.27(13) . . ? C5 C6 H6 119.4 . . ? C1 C6 H6 119.4 . . ? C6 C5 C4 121.08(13) . . ? C6 C5 H5 119.5 . . ? C4 C5 H5 119.5 . . ? C5 C4 C3 116.55(13) . . ? C5 C4 C7 118.73(13) . . ? C3 C4 C7 122.26(12) . . ? C8 C7 C12 116.91(13) . . ? C8 C7 C4 118.19(12) . . ? C12 C7 C4 122.93(12) . . ? C9 C8 C7 121.31(13) . . ? C9 C8 H8 119.3 . . ? C7 C8 H8 119.3 . . ? C8 C9 C10 121.22(13) . . ? C8 C9 H9 119.4 . . ? C10 C9 H9 119.4 . . ? C15 C14 C13 121.51(13) . . ? C15 C14 H14 119.2 . . ? C13 C14 H14 119.2 . . ? C14 C15 C16 120.88(13) . . ? C14 C15 H15 119.6 . . ? C16 C15 H15 119.6 . . ? C3 C2 C1 121.51(13) . . ? C3 C2 H2 119.2 . . ? C1 C2 H2 119.2 . . ? C2 C3 C4 120.72(13) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? C21 C20 C19 121.38(13) . . ? C21 C20 H20 119.3 . . ? C19 C20 H20 119.3 . . ? C20 C21 C22 121.23(13) . . ? C20 C21 H21 119.4 . . ? C22 C21 H21 119.4 . . ? C11 C12 C7 121.20(13) . . ? C11 C12 H12 119.4 . . ? C7 C12 H12 119.4 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 66.30 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.216 _refine_diff_density_min -0.164 _refine_diff_density_rms 0.036 data_jxia05_0m _database_code_depnum_ccdc_archive 'CCDC 871415' #TrackingRef '10096_web_deposit_cif_file_1_JeffreyW.Bacon_1331650548.jxia05_0m-final.cif' _symmetry_space_group_name_hall '-P 2ybc' #Added by publCIF _audit_update_record ; 2012-02-24 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60 H40' _chemical_formula_sum 'C60 H40' _chemical_formula_weight 760.92 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 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 15.9075(4) _cell_length_b 8.1405(2) _cell_length_c 20.7418(6) _cell_angle_alpha 90.00 _cell_angle_beta 108.655(2) _cell_angle_gamma 90.00 _cell_volume 2544.84(12) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8450 _cell_measurement_theta_min 2.932 _cell_measurement_theta_max 65.648 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.083 _exptl_crystal_size_mid 0.066 _exptl_crystal_size_min 0.057 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.993 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 800 _exptl_absorpt_coefficient_mu 0.426 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6836 _exptl_absorpt_correction_T_max 0.7528 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator multilayer _diffrn_measurement_device_type 'Bruker Proteum-R' _diffrn_measurement_method '\w & \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 4384 _diffrn_reflns_av_R_equivalents 0.0403 _diffrn_reflns_av_sigmaI/netI 0.0279 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.93 _diffrn_reflns_theta_max 66.21 _reflns_number_total 4384 _reflns_number_gt 3596 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2006)' _computing_cell_refinement 'SAINT (Bruker, 2006)' _computing_data_reduction 'SAINT (Bruker, 2006)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'OLEX2 (Dolmanov, et al. 2009)' _computing_publication_material 'PublCIF v.1.9.5_c (IUCr)' _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. CheckCIF Alerts and Discussion: Alert level A PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of . 368 A**3 Alert level B PLAT049_ALERT_1_B Calculated Density less than 1.0 gcm-3 ....... 0.9930 Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.24 Discussion: All three alerts arise due to the treatment of disordered solvent using the OLEX2 solvent mask routine (similar to PLATON/SQUEEZE). The voids likely contained dichloromethane solvent disordered over at least four positions and also partially absent. A satisfactory refinement of the partial occupancy solvent density as a disorder was not found and hence the solvent mask treatment was chosen. The large voids, low apparent density and slightly elevated max/min density ratio are all artifacts of this treatment. ; _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^)+(0.0964P)^2^+0.2599P] 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 4384 _refine_ls_number_parameters 271 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0583 _refine_ls_R_factor_gt 0.0505 _refine_ls_wR_factor_ref 0.1464 _refine_ls_wR_factor_gt 0.1416 _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_restrained_S_all 1.096 _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 C8 C 0.05254(10) 0.65710(18) 0.45290(8) 0.0265(3) Uani 1 1 d . . . H8 H 0.0322 0.5474 0.4427 0.032 Uiso 1 1 calc R . . C17 C 0.05588(10) 1.34508(18) 0.32955(8) 0.0280(3) Uani 1 1 d . . . H17 H 0.0384 1.4558 0.3322 0.034 Uiso 1 1 calc R . . C9 C 0.02757(9) 0.77535(18) 0.40236(7) 0.0260(3) Uani 1 1 d . . . H9 H -0.0074 0.7448 0.3576 0.031 Uiso 1 1 calc R . . C10 C 0.05330(9) 0.93957(18) 0.41645(7) 0.0253(3) Uani 1 1 d . . . C20 C 0.20274(9) 1.39880(19) 0.21809(8) 0.0292(4) Uani 1 1 d . . . H20 H 0.1795 1.3158 0.1850 0.035 Uiso 1 1 calc R . . C15 C 0.11873(10) 1.13955(18) 0.27727(7) 0.0279(3) Uani 1 1 d . . . H15 H 0.1462 1.1075 0.2448 0.033 Uiso 1 1 calc R . . C18 C 0.03040(10) 1.22707(18) 0.36697(8) 0.0269(3) Uani 1 1 d . . . H18 H -0.0026 1.2583 0.3959 0.032 Uiso 1 1 calc R . . C13 C 0.05231(9) 1.06169(18) 0.36314(7) 0.0252(3) Uani 1 1 d . . . C16 C 0.10705(9) 1.30615(19) 0.28749(7) 0.0265(3) Uani 1 1 d . . . C12 C 0.12306(10) 0.86259(18) 0.53409(8) 0.0294(4) Uani 1 1 d . . . H12 H 0.1531 0.8945 0.5797 0.035 Uiso 1 1 calc R . . C7 C 0.10712(9) 0.69590(19) 0.51870(7) 0.0259(3) Uani 1 1 d . . . C14 C 0.09107(10) 1.01952(18) 0.31359(7) 0.0279(3) Uani 1 1 d . . . H14 H 0.0986 0.9069 0.3047 0.033 Uiso 1 1 calc R . . C4 C 0.16104(9) 0.57004(18) 0.56586(7) 0.0272(3) Uani 1 1 d . . . C19 C 0.16104(9) 1.43053(18) 0.26697(7) 0.0274(3) Uani 1 1 d . . . C11 C 0.09602(10) 0.98196(18) 0.48424(7) 0.0297(4) Uani 1 1 d . . . H11 H 0.1067 1.0944 0.4963 0.036 Uiso 1 1 calc R . . C24 C 0.18840(10) 1.57252(19) 0.30640(8) 0.0324(4) Uani 1 1 d . . . H24 H 0.1560 1.6081 0.3352 0.039 Uiso 1 1 calc R . . C2 C 0.26170(11) 0.34013(19) 0.57743(9) 0.0349(4) Uani 1 1 d . . . H2 H 0.2782 0.2438 0.5585 0.042 Uiso 1 1 calc R . . C21 C 0.27693(10) 1.48583(19) 0.21705(8) 0.0308(4) Uani 1 1 d . . . H21 H 0.3046 1.4596 0.1840 0.037 Uiso 1 1 calc R . . C5 C 0.20188(10) 0.60149(19) 0.63525(8) 0.0292(4) Uani 1 1 d . . . H5 H 0.1785 0.6844 0.6569 0.035 Uiso 1 1 calc R . . C3 C 0.18862(10) 0.42925(19) 0.53924(8) 0.0318(4) Uani 1 1 d . . . H3 H 0.1567 0.3945 0.4943 0.038 Uiso 1 1 calc R . . C6 C 0.27585(10) 0.51355(19) 0.67280(8) 0.0314(4) Uani 1 1 d . . . H6 H 0.3029 0.5384 0.7196 0.038 Uiso 1 1 calc R . . C22 C 0.31213(10) 1.61213(19) 0.26391(9) 0.0334(4) Uani 1 1 d . . . C23 C 0.26172(11) 1.6622(2) 0.30435(9) 0.0359(4) Uani 1 1 d . . . H23 H 0.2778 1.7593 0.3309 0.043 Uiso 1 1 calc R . . C28 C 0.40539(11) 0.33637(19) 0.67488(9) 0.0365(4) Uani 1 1 d . . . C27 C 0.45342(11) 0.3681(2) 0.74311(9) 0.0387(4) Uani 1 1 d . . . H27 H 0.4225 0.3904 0.7745 0.046 Uiso 1 1 calc R . . C25 C 0.40596(10) 1.66398(19) 0.27839(9) 0.0350(4) Uani 1 1 d . . . C1 C 0.31173(10) 0.38853(19) 0.64309(8) 0.0325(4) Uani 1 1 d . . . C29 C 0.45396(11) 0.2819(2) 0.63337(10) 0.0437(4) Uani 1 1 d . . . H29 H 0.4232 0.2441 0.5887 0.052 Uiso 1 1 calc R . . C26 C 0.54531(11) 0.3674(2) 0.76554(9) 0.0379(4) Uani 1 1 d . . . H26 H 0.5761 0.3888 0.8122 0.045 Uiso 1 1 calc R . . C30 C 0.45399(11) 1.7180(2) 0.34394(10) 0.0436(4) Uani 1 1 d . . . H30 H 0.4230 1.7554 0.3734 0.052 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 C8 0.0258(7) 0.0213(7) 0.0320(8) -0.0023(6) 0.0086(6) -0.0028(6) C17 0.0298(8) 0.0210(7) 0.0301(8) -0.0002(6) 0.0053(6) 0.0047(6) C9 0.0250(7) 0.0257(8) 0.0253(7) -0.0020(6) 0.0053(6) -0.0017(6) C10 0.0241(7) 0.0226(7) 0.0291(8) -0.0017(6) 0.0085(6) 0.0011(6) C20 0.0270(8) 0.0272(8) 0.0301(8) 0.0029(6) 0.0045(6) 0.0021(6) C15 0.0295(8) 0.0259(8) 0.0280(8) -0.0019(6) 0.0087(6) 0.0004(6) C18 0.0261(7) 0.0253(8) 0.0283(7) -0.0040(6) 0.0073(6) 0.0009(6) C13 0.0226(7) 0.0222(7) 0.0283(7) -0.0030(6) 0.0045(6) -0.0012(6) C16 0.0237(7) 0.0272(8) 0.0245(7) 0.0000(6) 0.0018(6) 0.0034(6) C12 0.0330(8) 0.0252(8) 0.0266(8) -0.0026(6) 0.0047(6) -0.0011(6) C7 0.0231(7) 0.0280(8) 0.0274(7) -0.0009(6) 0.0092(6) -0.0013(6) C14 0.0319(8) 0.0202(7) 0.0298(8) -0.0033(6) 0.0074(6) 0.0013(6) C4 0.0242(7) 0.0235(7) 0.0325(8) 0.0027(6) 0.0073(6) -0.0054(6) C19 0.0258(7) 0.0225(7) 0.0303(8) 0.0048(6) 0.0037(6) 0.0061(6) C11 0.0356(8) 0.0203(7) 0.0309(8) -0.0029(6) 0.0074(6) 0.0003(6) C24 0.0310(8) 0.0230(8) 0.0431(9) 0.0003(7) 0.0117(7) 0.0043(6) C2 0.0313(8) 0.0227(8) 0.0465(10) -0.0012(7) 0.0068(7) 0.0001(6) C21 0.0284(8) 0.0288(8) 0.0338(8) 0.0077(7) 0.0081(6) 0.0045(6) C5 0.0284(8) 0.0266(8) 0.0315(8) 0.0030(6) 0.0082(6) -0.0026(6) C3 0.0305(8) 0.0236(8) 0.0368(8) -0.0026(6) 0.0047(6) -0.0039(6) C6 0.0280(8) 0.0295(8) 0.0332(8) 0.0025(7) 0.0050(6) -0.0049(6) C22 0.0283(8) 0.0243(8) 0.0440(9) 0.0086(7) 0.0067(7) 0.0031(6) C23 0.0321(9) 0.0235(8) 0.0493(10) -0.0019(7) 0.0090(7) 0.0007(6) C28 0.0291(8) 0.0257(8) 0.0491(10) 0.0071(7) 0.0048(7) -0.0006(6) C27 0.0320(9) 0.0404(10) 0.0416(9) 0.0121(7) 0.0091(7) 0.0006(7) C25 0.0283(8) 0.0248(8) 0.0474(10) 0.0069(7) 0.0058(7) 0.0016(6) C1 0.0275(8) 0.0240(8) 0.0420(9) 0.0060(7) 0.0056(7) -0.0033(6) C29 0.0311(9) 0.0403(10) 0.0535(11) -0.0085(8) 0.0051(8) -0.0015(7) C26 0.0301(8) 0.0396(10) 0.0389(9) 0.0124(7) 0.0041(7) -0.0012(7) C30 0.0304(9) 0.0404(10) 0.0567(11) -0.0079(8) 0.0094(8) 0.0021(7) _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 C8 C9 1.385(2) . ? C8 C7 1.399(2) . ? C17 C18 1.375(2) . ? C17 C16 1.407(2) . ? C9 C10 1.401(2) . ? C10 C11 1.395(2) . ? C10 C13 1.483(2) . ? C20 C21 1.383(2) . ? C20 C19 1.402(2) . ? C15 C14 1.389(2) . ? C15 C16 1.394(2) . ? C18 C13 1.399(2) . ? C13 C14 1.400(2) . ? C16 C19 1.476(2) . ? C12 C11 1.384(2) . ? C12 C7 1.398(2) . ? C7 C4 1.485(2) . ? C4 C5 1.400(2) . ? C4 C3 1.402(2) . ? C19 C24 1.402(2) . ? C24 C23 1.388(2) . ? C2 C3 1.384(2) . ? C2 C1 1.396(2) . ? C21 C22 1.402(2) . ? C5 C6 1.385(2) . ? C6 C1 1.402(2) . ? C22 C23 1.394(2) . ? C22 C25 1.486(2) . ? C28 C29 1.400(3) . ? C28 C27 1.401(2) . ? C28 C1 1.485(2) . ? C27 C26 1.385(2) . ? C25 C26 1.396(3) 3_676 ? C25 C30 1.401(3) . ? C29 C30 1.387(2) 3_676 ? C26 C25 1.396(3) 3_676 ? C30 C29 1.387(2) 3_676 ? 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 C9 C8 C7 121.31(14) . . ? C18 C17 C16 121.75(14) . . ? C8 C9 C10 120.76(13) . . ? C11 C10 C9 117.50(14) . . ? C11 C10 C13 118.11(13) . . ? C9 C10 C13 123.45(13) . . ? C21 C20 C19 121.38(14) . . ? C14 C15 C16 121.42(14) . . ? C17 C18 C13 121.09(14) . . ? C18 C13 C14 116.98(14) . . ? C18 C13 C10 123.10(13) . . ? C14 C13 C10 118.73(13) . . ? C15 C16 C17 116.43(14) . . ? C15 C16 C19 120.36(13) . . ? C17 C16 C19 122.00(14) . . ? C11 C12 C7 121.37(14) . . ? C12 C7 C8 116.90(14) . . ? C12 C7 C4 119.64(13) . . ? C8 C7 C4 122.29(14) . . ? C15 C14 C13 121.08(14) . . ? C5 C4 C3 116.96(14) . . ? C5 C4 C7 122.09(14) . . ? C3 C4 C7 119.48(14) . . ? C20 C19 C24 116.31(14) . . ? C20 C19 C16 122.40(14) . . ? C24 C19 C16 119.87(14) . . ? C12 C11 C10 120.95(14) . . ? C23 C24 C19 121.52(15) . . ? C3 C2 C1 121.50(15) . . ? C20 C21 C22 121.22(15) . . ? C6 C5 C4 120.99(15) . . ? C2 C3 C4 120.96(15) . . ? C5 C6 C1 121.35(15) . . ? C23 C22 C21 116.91(14) . . ? C23 C22 C25 121.94(15) . . ? C21 C22 C25 120.05(15) . . ? C24 C23 C22 121.00(15) . . ? C29 C28 C27 116.73(15) . . ? C29 C28 C1 119.34(16) . . ? C27 C28 C1 122.78(16) . . ? C26 C27 C28 120.98(16) . . ? C26 C25 C30 116.54(15) 3_676 . ? C26 C25 C22 123.21(16) 3_676 . ? C30 C25 C22 119.09(16) . . ? C2 C1 C6 116.63(14) . . ? C2 C1 C28 122.01(16) . . ? C6 C1 C28 120.26(15) . . ? C30 C29 C28 121.42(17) 3_676 . ? C27 C26 C25 121.89(16) . 3_676 ? C29 C30 C25 121.22(17) 3_676 . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 66.21 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 0.421 _refine_diff_density_min -0.188 _refine_diff_density_rms 0.049 data_jxia06_0m-last _database_code_depnum_ccdc_archive 'CCDC 874145' #TrackingRef '10461_web_deposit_cif_file_0_JeffreyW.Bacon_1333139014.jxia06_0m-final.cif' _symmetry_space_group_name_hall '-P 1' #Added by publCIF _audit_update_record ; 2012-03-30 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60 H40, C60' _chemical_formula_sum 'C120 H40' _chemical_formula_weight 1481.52 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 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.8737(3) _cell_length_b 19.0556(4) _cell_length_c 27.2224(6) _cell_angle_alpha 69.540(2) _cell_angle_beta 79.038(2) _cell_angle_gamma 79.051(2) _cell_volume 6087.1(2) _cell_formula_units_Z 3 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9958 _cell_measurement_theta_min 2.496 _cell_measurement_theta_max 65.546 _exptl_crystal_description block _exptl_crystal_colour purple _exptl_crystal_size_max 0.137 _exptl_crystal_size_mid 0.036 _exptl_crystal_size_min 0.030 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.212 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2280 _exptl_absorpt_coefficient_mu 0.533 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6970 _exptl_absorpt_correction_T_max 0.7528 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator multilayer _diffrn_measurement_device_type 'Bruker Proteum-R' _diffrn_measurement_method '\f & \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 19873 _diffrn_reflns_av_R_equivalents 0.0750 _diffrn_reflns_av_sigmaI/netI 0.0831 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.50 _diffrn_reflns_theta_max 66.33 _reflns_number_total 19873 _reflns_number_gt 12766 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2006)' _computing_cell_refinement 'SAINT (Bruker, 2006)' _computing_data_reduction 'SAINT (Bruker, 2006)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'OLEX2 (Dolmanov, et al. 2009)' _computing_publication_material 'PublCIF v.1.9.5_c (IUCr)' _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. CheckCIF Alerts and Discussion: Alert level A PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure ! Discussion: The structure contained disordered solvent at partial occupancy. Given the already low data to parameter ratio, refinement of the solvent density was not attempted and instead the contribution of the density to the reflection file was masked using the OLEX2 solvent masking routine (similar to PLATON/SQUEEZE). PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ... 0.929 Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 66.33 From the CIF: _diffrn_reflns_theta_full 66.33 From the CIF: _reflns_number_total 19873 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 21396 Completeness (_total/calc) 92.88% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections (too) Low .. 0.929 Discussion: After repeated crystallization attempts, the best quality crystals obtainable exhibited only weak diffraction. Data collection yielded a data set with an overall I/sigma of only 9.1 and many missing reflections near theta full. Due to the large number of independent nonhydrogen atoms (180), refinement was accomplished using the SHELXL routine CGLS with a final BLOC 1 refinement with L.S. in order to generate estimated standard uncertainties. The resulting structural model is of more than sufficient quality to address the goals of the research. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ...... 0.0061 Ang Discussion: The low bond distance precision is likely due to the low data to parameter ratio. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C101 - C102 ... 1.39 Ang. Discussion: CheckCIF generated a total of 35 PLAT366_ALERT_2_C alerts, all associated with carbon-carbon bonds in the two C60 moieties, in which the sp2 hybridization could not be identified unambiguously. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0905P)^2^+5.2616P] 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 19873 _refine_ls_number_parameters 1621 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1079 _refine_ls_R_factor_gt 0.0766 _refine_ls_wR_factor_ref 0.2236 _refine_ls_wR_factor_gt 0.2104 _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_restrained_S_all 1.094 _refine_ls_shift/su_max 0.025 _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 C161 C 0.0789(3) 1.0558(2) 0.59707(15) 0.038 Uani 1 1 d . . . C162 C 0.0558(4) 0.9829(2) 0.62619(15) 0.042 Uani 1 1 d . . . C163 C 0.1275(4) 0.9183(2) 0.61558(16) 0.048 Uani 1 1 d . . . C164 C 0.2136(3) 0.9312(2) 0.57647(16) 0.043 Uani 1 1 d . . . C165 C 0.2358(3) 1.0074(2) 0.54563(17) 0.044 Uani 1 1 d . . . C166 C 0.2727(3) 1.0109(3) 0.49130(17) 0.045 Uani 1 1 d . . . C167 C 0.2768(3) 0.9356(2) 0.48844(17) 0.044 Uani 1 1 d . . . C168 C 0.2406(3) 0.8878(2) 0.54101(16) 0.041 Uani 1 1 d . . . C169 C 0.1778(3) 0.8320(2) 0.54660(17) 0.044 Uani 1 1 d . . . C170 C 0.0883(3) 0.81900(19) 0.58679(16) 0.043 Uani 1 1 d . . . C171 C 0.0624(3) 0.8618(2) 0.62089(15) 0.043 Uani 1 1 d . . . C172 C -0.0497(4) 0.8909(2) 0.63510(15) 0.049 Uani 1 1 d . . . C173 C -0.1292(4) 0.8756(2) 0.61451(16) 0.050 Uani 1 1 d . . . C174 C -0.2167(3) 0.9347(2) 0.59732(15) 0.039 Uani 1 1 d . . . C175 C -0.2215(3) 1.0076(2) 0.59925(16) 0.040 Uani 1 1 d . . . C176 C -0.1351(3) 1.0232(2) 0.62075(14) 0.036 Uani 1 1 d . . . C177 C -0.0526(4) 0.9662(2) 0.63817(14) 0.041 Uani 1 1 d . . . C178 C -0.2450(3) 0.9260(2) 0.55075(17) 0.042 Uani 1 1 d . . . C179 C -0.1742(3) 0.8615(2) 0.54034(16) 0.039 Uani 1 1 d . . . C180 C -0.1035(4) 0.8309(2) 0.57930(16) 0.046 Uani 1 1 d . . . C181 C 0.0027(3) 0.80300(19) 0.56545(17) 0.043 Uani 1 1 d . . . C182 C 0.0394(3) 0.80681(19) 0.51129(17) 0.042 Uani 1 1 d . . . C183 C 0.1481(4) 0.8230(2) 0.49945(18) 0.048 Uani 1 1 d . . . C184 C 0.1836(3) 0.8695(2) 0.45005(18) 0.047 Uani 1 1 d . . . C185 C 0.2497(3) 0.9277(2) 0.44389(16) 0.038 Uani 1 1 d . . . C186 C 0.1128(3) 0.9009(2) 0.41013(15) 0.037 Uani 1 1 d . . . C187 C 0.0076(3) 0.8857(2) 0.42121(16) 0.040 Uani 1 1 d . . . C188 C -0.0294(3) 0.8370(2) 0.47328(16) 0.038 Uani 1 1 d . . . C189 C -0.1407(3) 0.8657(2) 0.48791(16) 0.038 Uani 1 1 d . . . C190 C -0.1694(3) 0.9323(2) 0.44393(17) 0.042 Uani 1 1 d . . . C8B C -0.2514(5) 0.6613(3) 0.64415(19) 0.066 Uani 1 1 d . . . H8B H -0.2767 0.6503 0.6808 0.079 Uiso 1 1 calc R . . C25B C -0.3198(4) 1.1830(2) 0.30388(16) 0.048 Uani 1 1 d . . . C36A C 0.4024(4) 0.8214(2) -0.11397(15) 0.044 Uani 1 1 d . . . H36A H 0.3861 0.8729 -0.1155 0.053 Uiso 1 1 calc R . . C4B C -0.0615(5) 0.6338(2) 0.66262(18) 0.062 Uani 1 1 d . . . C13B C -0.3510(3) 0.7622(2) 0.51098(17) 0.045 Uani 1 1 d . . . C12A C -0.1490(3) 0.8034(2) 0.31486(15) 0.038 Uani 1 1 d . . . H12A H -0.0991 0.8282 0.3220 0.045 Uiso 1 1 calc R . . C18A C -0.3061(3) 0.9121(2) 0.17432(17) 0.042 Uani 1 1 d . . . H18A H -0.3117 0.9490 0.1911 0.051 Uiso 1 1 calc R . . C34A C 0.5243(4) 0.7054(2) -0.09530(16) 0.047 Uani 1 1 d . . . C26B C -0.3390(4) 1.2283(2) 0.33677(18) 0.053 Uani 1 1 d . . . H26B H -0.3983 1.2218 0.3640 0.063 Uiso 1 1 calc R . . C10B C -0.2889(4) 0.7074(2) 0.55225(17) 0.049 Uani 1 1 d . . . C38A C 0.5943(3) 0.5825(2) -0.03181(16) 0.043 Uani 1 1 d . . . H38A H 0.5478 0.5578 -0.0415 0.052 Uiso 1 1 calc R . . C44A C 0.7296(3) 0.4736(2) 0.11529(19) 0.047 Uani 1 1 d . . . H44A H 0.7294 0.4364 0.0995 0.057 Uiso 1 1 calc R . . C30B C -0.2412(4) 1.2034(3) 0.26028(17) 0.054 Uani 1 1 d . . . H30B H -0.2316 1.1796 0.2340 0.064 Uiso 1 1 calc R . . C19A C -0.2367(3) 0.8952(2) 0.03777(17) 0.041 Uani 1 1 d . . . C24B C -0.3267(3) 0.9760(2) 0.34322(15) 0.037 Uani 1 1 d . . . H24B H -0.2826 0.9335 0.3365 0.044 Uiso 1 1 calc R . . C27B C -0.2756(4) 1.2811(2) 0.33093(17) 0.051 Uani 1 1 d . . . H27B H -0.2908 1.3097 0.3545 0.061 Uiso 1 1 calc R . . C17A C -0.2955(3) 0.9340(2) 0.12031(18) 0.041 Uani 1 1 d . . . H17A H -0.2941 0.9858 0.1000 0.049 Uiso 1 1 calc R . . C24A C -0.1588(3) 0.94428(19) 0.01739(16) 0.042 Uani 1 1 d . . . H24A H -0.1548 0.9790 0.0347 0.050 Uiso 1 1 calc R . . C42A C 0.6885(3) 0.6857(2) -0.05033(18) 0.048 Uani 1 1 d . . . H42A H 0.7073 0.7333 -0.0733 0.057 Uiso 1 1 calc R . . C31A C 0.3289(4) 0.7881(2) -0.12853(15) 0.047 Uani 1 1 d . . . C37A C 0.6083(3) 0.6560(2) -0.06158(17) 0.044 Uani 1 1 d . . . C32A C 0.3652(4) 0.7164(2) -0.13306(17) 0.051 Uani 1 1 d . . . H32A H 0.3238 0.6957 -0.1486 0.061 Uiso 1 1 calc R . . C52A C 0.5343(3) 0.50638(19) 0.34320(16) 0.041 Uani 1 1 d . . . C5B C 0.0429(5) 0.6007(2) 0.6549(2) 0.069 Uani 1 1 d . . . H5B H 0.0600 0.5668 0.6351 0.083 Uiso 1 1 calc R . . C29B C -0.1766(4) 1.2573(2) 0.25419(18) 0.057 Uani 1 1 d . . . H29B H -0.1232 1.2693 0.2243 0.069 Uiso 1 1 calc R . . C25A C 0.0047(3) 0.87473(19) -0.08936(15) 0.040 Uani 1 1 d . . . C58A C 0.2312(3) 0.5802(2) 0.41498(15) 0.041 Uani 1 1 d . . . C28B C -0.1897(4) 1.2939(2) 0.29151(17) 0.056 Uani 1 1 d . . . C28A C 0.2162(4) 0.8224(2) -0.12721(15) 0.044 Uani 1 1 d . . . C10A C -0.2790(3) 0.8062(2) 0.26031(16) 0.039 Uani 1 1 d . . . C8A C -0.2476(3) 0.6994(2) 0.33887(17) 0.041 Uani 1 1 d . . . H8A H -0.2657 0.6520 0.3626 0.049 Uiso 1 1 calc R . . C15A C -0.3055(3) 0.8082(2) 0.12534(17) 0.041 Uani 1 1 d . . . H15A H -0.3110 0.7730 0.1088 0.049 Uiso 1 1 calc R . . C6B C 0.1226(5) 0.6162(2) 0.6756(2) 0.068 Uani 1 1 d . . . H6B H 0.1930 0.5912 0.6705 0.081 Uiso 1 1 calc R . . C33A C 0.4576(4) 0.6754(2) -0.11594(17) 0.052 Uani 1 1 d . . . H33A H 0.4774 0.6258 -0.1180 0.063 Uiso 1 1 calc R . . C21B C -0.4613(3) 1.1008(2) 0.35711(16) 0.043 Uani 1 1 d . . . H21B H -0.5116 1.1430 0.3602 0.052 Uiso 1 1 calc R . . C26A C 0.0355(4) 0.8000(2) -0.08866(15) 0.041 Uani 1 1 d . . . H26A H -0.0158 0.7657 -0.0747 0.050 Uiso 1 1 calc R . . C11B C -0.1823(4) 0.6792(2) 0.53871(18) 0.046 Uani 1 1 d . . . H11B H -0.1577 0.6817 0.5030 0.056 Uiso 1 1 calc R . . C20A C -0.2472(4) 0.8516(2) 0.00764(17) 0.045 Uani 1 1 d . . . H20A H -0.3038 0.8217 0.0183 0.055 Uiso 1 1 calc R . . C2A C 0.0459(3) 0.5727(2) 0.40461(15) 0.042 Uani 1 1 d . . . H2A H 0.0651 0.5205 0.4088 0.050 Uiso 1 1 calc R . . C30A C 0.0796(4) 0.9238(2) -0.11503(15) 0.047 Uani 1 1 d . . . H30A H 0.0597 0.9761 -0.1197 0.057 Uiso 1 1 calc R . . C1B C 0.1036(5) 0.6669(2) 0.70338(18) 0.062 Uani 1 1 d . . . C3A C -0.0490(3) 0.6088(2) 0.38699(15) 0.042 Uani 1 1 d . . . H3A H -0.0932 0.5815 0.3782 0.050 Uiso 1 1 calc R . . C56A C 0.3705(4) 0.4771(2) 0.40940(16) 0.045 Uani 1 1 d . . . H56A H 0.3930 0.4242 0.4182 0.054 Uiso 1 1 calc R . . C39A C 0.6472(3) 0.5434(2) 0.01234(17) 0.044 Uani 1 1 d . . . H39A H 0.6355 0.4929 0.0321 0.053 Uiso 1 1 calc R . . C40A C 0.7164(3) 0.5770(2) 0.02789(17) 0.040 Uani 1 1 d . . . C7A C -0.1637(3) 0.7303(2) 0.34756(16) 0.042 Uani 1 1 d . . . C53A C 0.6216(3) 0.5468(2) 0.32292(16) 0.043 Uani 1 1 d . . . H53A H 0.6346 0.5787 0.3406 0.052 Uiso 1 1 calc R . . C60A C 0.4108(4) 0.6044(2) 0.37334(16) 0.045 Uani 1 1 d . . . H60A H 0.4614 0.6391 0.3581 0.054 Uiso 1 1 calc R . . C27A C 0.1370(4) 0.7742(2) -0.10743(15) 0.043 Uani 1 1 d . . . H27A H 0.1538 0.7233 -0.1070 0.052 Uiso 1 1 calc R . . C41A C 0.7404(3) 0.6486(2) -0.00761(19) 0.049 Uani 1 1 d . . . H41A H 0.7942 0.6711 -0.0013 0.059 Uiso 1 1 calc R . . C51A C 0.5265(3) 0.45273(19) 0.31947(16) 0.041 Uani 1 1 d . . . H51A H 0.4739 0.4196 0.3347 0.049 Uiso 1 1 calc R . . C55A C 0.4420(4) 0.5283(2) 0.37833(16) 0.042 Uani 1 1 d . . . C46A C 0.7184(3) 0.50632(19) 0.19492(17) 0.040 Uani 1 1 d . . . C2B C -0.0013(5) 0.6929(3) 0.71759(18) 0.067 Uani 1 1 d . . . H2B H -0.0171 0.7217 0.7411 0.080 Uiso 1 1 calc R . . C48A C 0.7545(3) 0.5974(2) 0.10698(18) 0.045 Uani 1 1 d . . . H48A H 0.7721 0.6460 0.0855 0.054 Uiso 1 1 calc R . . C57A C 0.2675(4) 0.5033(2) 0.42724(16) 0.046 Uani 1 1 d . . . H57A H 0.2206 0.4679 0.4484 0.055 Uiso 1 1 calc R . . C47A C 0.7431(3) 0.5782(2) 0.16139(18) 0.042 Uani 1 1 d . . . H47A H 0.7521 0.6142 0.1766 0.050 Uiso 1 1 calc R . . C16A C -0.2868(3) 0.8803(2) 0.09457(18) 0.043 Uani 1 1 d . . . C23A C -0.0881(3) 0.94311(19) -0.02730(16) 0.040 Uani 1 1 d . . . H23A H -0.0366 0.9773 -0.0405 0.048 Uiso 1 1 calc R . . C3B C -0.0851(5) 0.6780(3) 0.69815(19) 0.069 Uani 1 1 d . . . H3B H -0.1568 0.6967 0.7082 0.083 Uiso 1 1 calc R . . C18B C -0.3324(3) 0.7609(2) 0.45886(17) 0.046 Uani 1 1 d . . . H18B H -0.2969 0.7163 0.4518 0.055 Uiso 1 1 calc R . . C1A C 0.1153(4) 0.6106(2) 0.41664(15) 0.042 Uani 1 1 d . . . C9B C -0.3243(4) 0.6949(3) 0.6069(2) 0.060 Uani 1 1 d . . . H9B H -0.3971 0.7091 0.6184 0.072 Uiso 1 1 calc R . . C136 C 0.2764(3) 0.87670(19) 0.08957(15) 0.034 Uani 1 1 d . . . C135 C 0.3807(3) 0.8348(2) 0.10663(15) 0.036 Uani 1 1 d . . . C134 C 0.3611(3) 0.6985(2) 0.24100(14) 0.036 Uani 1 1 d . . . C139 C 0.4010(3) 0.7776(2) 0.03664(15) 0.041 Uani 1 1 d . . . C138 C 0.3046(3) 0.8169(2) 0.02001(14) 0.037 Uani 1 1 d . . . C137 C 0.2405(3) 0.86733(19) 0.04754(15) 0.037 Uani 1 1 d . . . C133 C 0.4175(3) 0.7433(2) 0.19246(15) 0.035 Uani 1 1 d . . . C129 C 0.2598(3) 0.7238(2) 0.25925(14) 0.036 Uani 1 1 d . . . C128 C 0.1326(3) 0.5598(2) 0.26976(14) 0.039 Uani 1 1 d . . . C127 C 0.2062(3) 0.5977(2) 0.28313(14) 0.037 Uani 1 1 d . . . C132 C 0.3681(3) 0.8141(2) 0.16303(15) 0.035 Uani 1 1 d . . . C131 C 0.2606(3) 0.8406(2) 0.18192(15) 0.036 Uani 1 1 d . . . C130 C 0.2061(3) 0.79810(18) 0.22827(14) 0.031 Uani 1 1 d . . . C149 C 0.1290(3) 0.86028(19) 0.05094(14) 0.036 Uani 1 1 d . . . C148 C 0.1786(3) 0.6527(2) 0.03128(14) 0.038 Uani 1 1 d . . . C147 C 0.0743(3) 0.6790(2) 0.04945(15) 0.039 Uani 1 1 d . . . C152 C -0.0263(3) 0.7606(2) 0.09348(15) 0.037 Uani 1 1 d . . . C151 C -0.0211(3) 0.8130(2) 0.11751(15) 0.034 Uani 1 1 d . . . C150 C 0.0583(3) 0.86397(18) 0.09570(15) 0.034 Uani 1 1 d . . . C146 C 0.0469(3) 0.7581(2) 0.04617(15) 0.037 Uani 1 1 d . . . C142 C 0.3598(3) 0.6623(2) 0.02673(15) 0.042 Uani 1 1 d . . . C141 C 0.4293(3) 0.6990(2) 0.03941(15) 0.038 Uani 1 1 d . . . C140 C 0.4383(3) 0.7873(2) 0.08041(16) 0.039 Uani 1 1 d . . . C145 C 0.1224(3) 0.8068(2) 0.02557(14) 0.036 Uani 1 1 d . . . C144 C 0.2314(3) 0.7795(2) 0.00651(14) 0.040 Uani 1 1 d . . . C143 C 0.2577(3) 0.7036(2) 0.00986(14) 0.038 Uani 1 1 d . . . C110 C 0.4905(3) 0.7131(2) 0.11106(16) 0.038 Uani 1 1 d . . . C109 C 0.4800(3) 0.6924(2) 0.16542(16) 0.037 Uani 1 1 d . . . C108 C 0.4624(3) 0.6156(2) 0.19764(16) 0.038 Uani 1 1 d . . . C113 C 0.3957(3) 0.5489(2) 0.10197(16) 0.038 Uani 1 1 d . . . C112 C 0.4690(3) 0.5864(2) 0.11588(16) 0.038 Uani 1 1 d . . . C111 C 0.4845(3) 0.6592(2) 0.08529(16) 0.041 Uani 1 1 d . . . C107 C 0.4575(3) 0.5639(2) 0.17327(16) 0.040 Uani 1 1 d . . . C103 C 0.1584(3) 0.50027(18) 0.20107(15) 0.036 Uani 1 1 d . . . C102 C 0.2326(3) 0.49728(19) 0.15404(15) 0.037 Uani 1 1 d . . . C101 C 0.3398(3) 0.50417(19) 0.15025(16) 0.037 Uani 1 1 d . . . C106 C 0.3769(3) 0.51258(19) 0.19523(16) 0.039 Uani 1 1 d . . . C105 C 0.3077(3) 0.51587(19) 0.23934(15) 0.039 Uani 1 1 d . . . C104 C 0.1951(3) 0.51033(19) 0.24337(15) 0.038 Uani 1 1 d . . . C123 C 0.0361(3) 0.5988(2) 0.25396(14) 0.037 Uani 1 1 d . . . C122 C 0.0574(3) 0.54150(19) 0.18411(15) 0.036 Uani 1 1 d . . . C121 C -0.0024(3) 0.5897(2) 0.21037(15) 0.037 Uani 1 1 d . . . C126 C 0.1773(3) 0.6726(2) 0.28086(13) 0.036 Uani 1 1 d . . . C125 C 0.0776(3) 0.7134(2) 0.26388(14) 0.034 Uani 1 1 d . . . C124 C 0.0071(3) 0.6774(2) 0.25058(14) 0.034 Uani 1 1 d . . . C120 C -0.0531(3) 0.6630(2) 0.17988(15) 0.035 Uani 1 1 d . . . C116 C 0.1763(3) 0.53712(19) 0.10866(15) 0.035 Uani 1 1 d . . . C115 C 0.2302(3) 0.5796(2) 0.06164(15) 0.034 Uani 1 1 d . . . C114 C 0.3416(3) 0.5868(2) 0.05844(15) 0.039 Uani 1 1 d . . . C119 C -0.0429(3) 0.6851(2) 0.12473(15) 0.035 Uani 1 1 d . . . C118 C 0.0193(3) 0.6341(2) 0.09764(14) 0.032 Uani 1 1 d . . . C117 C 0.0686(3) 0.5638(2) 0.12719(15) 0.034 Uani 1 1 d . . . C153 C 0.2036(3) 0.87971(19) 0.13630(15) 0.033 Uani 1 1 d . . . C13A C -0.3089(3) 0.83558(19) 0.20547(16) 0.037 Uani 1 1 d . . . C6A C 0.0774(4) 0.6833(2) 0.41773(16) 0.044 Uani 1 1 d . . . H6A H 0.1187 0.7083 0.4302 0.053 Uiso 1 1 calc R . . C14B C -0.4135(3) 0.8249(2) 0.52050(16) 0.044 Uani 1 1 d . . . H14B H -0.4357 0.8246 0.5559 0.053 Uiso 1 1 calc R . . C15B C -0.4444(3) 0.8885(2) 0.47891(16) 0.042 Uani 1 1 d . . . H15B H -0.4868 0.9310 0.4865 0.050 Uiso 1 1 calc R . . C23B C -0.3041(3) 1.0474(2) 0.31291(15) 0.041 Uani 1 1 d . . . H23B H -0.2452 1.0529 0.2855 0.050 Uiso 1 1 calc R . . C22B C -0.3658(4) 1.1125(2) 0.32142(16) 0.046 Uani 1 1 d . . . C17B C -0.3650(3) 0.8237(2) 0.41742(16) 0.041 Uani 1 1 d . . . H17B H -0.3538 0.8211 0.3826 0.049 Uiso 1 1 calc R . . C35A C 0.4970(4) 0.7807(2) -0.09760(15) 0.043 Uani 1 1 d . . . H35A H 0.5446 0.8043 -0.0877 0.051 Uiso 1 1 calc R . . C20B C -0.4824(3) 1.0286(3) 0.38757(17) 0.046 Uani 1 1 d . . . H20B H -0.5463 1.0226 0.4118 0.055 Uiso 1 1 calc R . . C19B C -0.4132(3) 0.9644(2) 0.38386(15) 0.038 Uani 1 1 d . . . C14A C -0.3163(3) 0.7859(2) 0.18022(16) 0.037 Uani 1 1 d . . . H14A H -0.3290 0.7358 0.2006 0.044 Uiso 1 1 calc R . . C54A C 0.6889(3) 0.5419(2) 0.27849(17) 0.044 Uani 1 1 d . . . H54A H 0.7480 0.5696 0.2663 0.053 Uiso 1 1 calc R . . C50A C 0.5940(3) 0.4474(2) 0.27447(18) 0.044 Uani 1 1 d . . . H50A H 0.5877 0.4104 0.2596 0.053 Uiso 1 1 calc R . . C49A C 0.6719(3) 0.4963(2) 0.25056(18) 0.044 Uani 1 1 d . . . C5A C -0.0204(4) 0.7205(2) 0.40076(16) 0.046 Uani 1 1 d . . . H5A H -0.0451 0.7701 0.4022 0.056 Uiso 1 1 calc R . . C21A C -0.1778(3) 0.8509(2) -0.03685(17) 0.042 Uani 1 1 d . . . H21A H -0.1882 0.8217 -0.0571 0.051 Uiso 1 1 calc R . . C59A C 0.3061(4) 0.6300(2) 0.39050(15) 0.041 Uani 1 1 d . . . H59A H 0.2855 0.6824 0.3854 0.049 Uiso 1 1 calc R . . C11A C -0.2051(3) 0.8410(2) 0.27229(16) 0.037 Uani 1 1 d . . . H11A H -0.1932 0.8910 0.2510 0.044 Uiso 1 1 calc R . . C160 C 0.3143(3) 0.5704(2) 0.26493(14) 0.040 Uani 1 1 d . . . C156 C -0.0324(3) 0.79051(19) 0.17425(15) 0.032 Uani 1 1 d . . . C155 C 0.0419(3) 0.82808(19) 0.18789(15) 0.034 Uani 1 1 d . . . C154 C 0.0984(3) 0.87375(19) 0.13888(15) 0.036 Uani 1 1 d . . . C159 C 0.3899(3) 0.6189(2) 0.24380(15) 0.036 Uani 1 1 d . . . C158 C 0.0945(3) 0.7904(2) 0.23205(15) 0.035 Uani 1 1 d . . . C157 C -0.0483(3) 0.7174(2) 0.20526(15) 0.034 Uani 1 1 d . . . C12B C -0.1116(4) 0.6477(2) 0.57611(18) 0.053 Uani 1 1 d . . . H12B H -0.0405 0.6283 0.5655 0.064 Uiso 1 1 calc R . . C7B C -0.1424(4) 0.6440(2) 0.6279(2) 0.058 Uani 1 1 d . . . C16B C -0.4144(3) 0.8911(2) 0.42655(15) 0.039 Uani 1 1 d . . . C43A C 0.7409(3) 0.5473(2) 0.08325(18) 0.042 Uani 1 1 d . . . C22A C -0.0912(3) 0.8926(2) -0.05325(15) 0.040 Uani 1 1 d . . . C4A C -0.0824(3) 0.6852(2) 0.38159(15) 0.039 Uani 1 1 d . . . C45A C 0.7188(3) 0.4534(2) 0.16930(18) 0.045 Uani 1 1 d . . . H45A H 0.7113 0.4025 0.1901 0.054 Uiso 1 1 calc R . . C9A C -0.3030(3) 0.7366(2) 0.29680(16) 0.040 Uani 1 1 d . . . H9A H -0.3594 0.7147 0.2923 0.048 Uiso 1 1 calc R . . C29A C 0.1816(4) 0.8993(2) -0.13394(15) 0.047 Uani 1 1 d . . . H29A H 0.2299 0.9351 -0.1519 0.056 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 C161 0.033 0.057 0.036 -0.026 -0.009 -0.010 C162 0.053 0.047 0.030 -0.014 -0.017 -0.002 C163 0.055 0.050 0.039 -0.007 -0.026 -0.003 C164 0.034 0.045 0.047 -0.006 -0.024 0.003 C165 0.034 0.054 0.055 -0.025 -0.016 -0.009 C166 0.019 0.066 0.058 -0.029 -0.004 -0.012 C167 0.022 0.046 0.060 -0.016 -0.009 0.003 C168 0.021 0.043 0.057 -0.013 -0.018 0.008 C169 0.041 0.031 0.061 -0.015 -0.024 0.012 C170 0.046 0.021 0.054 0.005 -0.027 -0.003 C171 0.045 0.037 0.035 0.004 -0.011 0.002 C172 0.065 0.050 0.031 -0.004 -0.006 -0.021 C173 0.054 0.048 0.039 -0.002 0.002 -0.021 C174 0.030 0.046 0.043 -0.018 0.005 -0.013 C175 0.028 0.056 0.045 -0.028 0.009 -0.014 C176 0.032 0.050 0.035 -0.023 -0.001 -0.009 C177 0.056 0.041 0.026 -0.010 0.000 -0.014 C178 0.029 0.044 0.054 -0.017 0.006 -0.017 C179 0.035 0.035 0.054 -0.019 0.001 -0.016 C180 0.062 0.029 0.048 -0.004 -0.003 -0.026 C181 0.049 0.018 0.060 -0.003 -0.011 -0.014 C182 0.044 0.021 0.062 -0.015 -0.002 -0.007 C183 0.051 0.028 0.064 -0.023 -0.005 0.010 C184 0.035 0.037 0.069 -0.025 -0.002 0.003 C185 0.017 0.046 0.055 -0.026 0.002 -0.001 C186 0.033 0.044 0.041 -0.028 0.004 -0.007 C187 0.043 0.040 0.046 -0.025 -0.002 -0.010 C188 0.045 0.029 0.050 -0.024 -0.001 -0.012 C189 0.039 0.036 0.048 -0.017 -0.010 -0.015 C190 0.033 0.052 0.054 -0.024 -0.015 -0.015 C8B 0.103 0.043 0.049 0.005 -0.007 -0.042 C25B 0.047 0.051 0.041 -0.008 -0.020 0.007 C36A 0.063 0.036 0.037 -0.012 -0.003 -0.018 C4B 0.096 0.035 0.049 0.012 -0.018 -0.033 C13B 0.041 0.047 0.053 -0.019 0.006 -0.026 C12A 0.037 0.033 0.051 -0.027 0.006 -0.010 C18A 0.033 0.029 0.066 -0.019 -0.009 0.002 C34A 0.060 0.045 0.037 -0.015 0.004 -0.017 C26B 0.060 0.040 0.056 -0.020 -0.020 0.018 C10B 0.065 0.038 0.048 -0.007 -0.008 -0.028 C38A 0.044 0.037 0.055 -0.028 0.006 -0.005 C44A 0.037 0.033 0.083 -0.031 -0.019 0.006 C30B 0.060 0.052 0.045 -0.010 -0.025 0.009 C19A 0.036 0.030 0.059 -0.008 -0.023 -0.004 C24B 0.028 0.046 0.041 -0.023 -0.010 0.004 C27B 0.069 0.036 0.045 -0.008 -0.029 0.011 C17A 0.028 0.025 0.072 -0.015 -0.013 -0.004 C24A 0.053 0.018 0.051 -0.001 -0.023 -0.003 C42A 0.043 0.047 0.055 -0.022 0.003 -0.012 C31A 0.072 0.031 0.037 -0.006 -0.004 -0.019 C37A 0.047 0.043 0.051 -0.030 0.008 -0.011 C32A 0.069 0.047 0.047 -0.022 -0.014 -0.013 C52A 0.054 0.023 0.049 -0.004 -0.030 -0.002 C5B 0.086 0.030 0.090 -0.003 -0.042 -0.006 C29B 0.072 0.044 0.044 0.004 -0.021 -0.001 C25A 0.059 0.025 0.041 -0.001 -0.026 -0.016 C58A 0.053 0.042 0.038 -0.014 -0.017 -0.015 C28B 0.082 0.028 0.049 0.003 -0.034 0.011 C28A 0.067 0.036 0.033 -0.009 -0.019 -0.011 C10A 0.029 0.032 0.056 -0.021 0.002 0.000 C8A 0.034 0.037 0.056 -0.024 0.006 -0.011 C15A 0.034 0.031 0.064 -0.019 -0.014 -0.009 C6B 0.091 0.025 0.086 -0.004 -0.048 0.004 C33A 0.075 0.040 0.050 -0.025 0.004 -0.018 C21B 0.030 0.053 0.051 -0.027 -0.010 0.008 C26A 0.061 0.035 0.035 -0.009 -0.017 -0.017 C11B 0.059 0.030 0.055 -0.012 -0.001 -0.025 C20A 0.048 0.034 0.055 -0.006 -0.021 -0.009 C2A 0.052 0.034 0.044 -0.015 -0.007 -0.009 C30A 0.077 0.032 0.035 -0.005 -0.019 -0.011 C1B 0.091 0.037 0.047 0.008 -0.026 -0.012 C3A 0.052 0.042 0.037 -0.018 0.003 -0.022 C56A 0.065 0.026 0.046 -0.006 -0.024 -0.003 C39A 0.038 0.037 0.063 -0.031 0.004 -0.003 C40A 0.023 0.037 0.060 -0.026 0.003 0.004 C7A 0.043 0.042 0.049 -0.031 0.004 -0.008 C53A 0.055 0.026 0.054 -0.004 -0.036 -0.007 C60A 0.063 0.030 0.049 -0.007 -0.029 -0.014 C27A 0.073 0.026 0.036 -0.008 -0.012 -0.020 C41A 0.037 0.041 0.077 -0.035 0.009 -0.011 C51A 0.049 0.023 0.053 -0.005 -0.030 0.000 C55A 0.057 0.026 0.047 -0.003 -0.028 -0.012 C46A 0.025 0.025 0.073 -0.019 -0.022 0.012 C2B 0.094 0.055 0.041 0.008 -0.008 -0.032 C48A 0.023 0.042 0.075 -0.025 -0.003 -0.004 C57A 0.064 0.033 0.048 -0.010 -0.017 -0.020 C47A 0.022 0.037 0.071 -0.022 -0.012 0.000 C16A 0.030 0.036 0.069 -0.022 -0.018 -0.002 C23A 0.045 0.021 0.049 0.000 -0.015 -0.005 C3B 0.085 0.063 0.055 0.008 -0.017 -0.041 C18B 0.044 0.049 0.053 -0.027 0.006 -0.022 C1A 0.054 0.039 0.041 -0.018 -0.012 -0.011 C9B 0.064 0.049 0.067 -0.008 -0.002 -0.037 C136 0.032 0.025 0.041 -0.006 -0.005 -0.004 C135 0.030 0.033 0.048 -0.013 -0.004 -0.011 C134 0.032 0.042 0.038 -0.017 -0.017 0.001 C139 0.028 0.053 0.041 -0.014 -0.001 -0.010 C138 0.035 0.039 0.033 -0.009 0.002 -0.011 C137 0.039 0.026 0.039 -0.002 -0.005 -0.007 C133 0.027 0.036 0.050 -0.016 -0.014 -0.006 C129 0.054 0.031 0.030 -0.016 -0.013 -0.002 C128 0.051 0.031 0.033 -0.005 -0.005 -0.010 C127 0.050 0.035 0.026 -0.004 -0.010 -0.008 C132 0.031 0.033 0.050 -0.023 -0.010 -0.004 C131 0.038 0.029 0.048 -0.019 -0.011 -0.003 C130 0.035 0.025 0.040 -0.020 -0.005 0.001 C149 0.039 0.022 0.039 -0.001 -0.016 0.005 C148 0.049 0.036 0.031 -0.013 -0.011 0.000 C147 0.037 0.045 0.043 -0.021 -0.015 -0.001 C152 0.033 0.031 0.047 -0.014 -0.018 0.010 C151 0.021 0.035 0.049 -0.016 -0.014 0.004 C150 0.034 0.020 0.044 -0.003 -0.016 0.005 C146 0.029 0.043 0.041 -0.011 -0.020 0.002 C142 0.035 0.055 0.039 -0.025 -0.002 -0.002 C141 0.028 0.045 0.040 -0.019 0.006 -0.006 C140 0.028 0.041 0.048 -0.016 0.002 -0.009 C145 0.037 0.034 0.033 -0.004 -0.012 0.000 C144 0.045 0.048 0.024 -0.010 0.002 -0.006 C143 0.035 0.050 0.031 -0.021 0.004 -0.007 C110 0.021 0.046 0.053 -0.024 -0.008 -0.001 C109 0.025 0.039 0.055 -0.022 -0.010 -0.001 C108 0.026 0.040 0.049 -0.011 -0.020 0.003 C113 0.027 0.038 0.055 -0.030 -0.005 0.006 C112 0.022 0.041 0.058 -0.029 -0.010 0.013 C111 0.020 0.048 0.055 -0.025 -0.001 0.005 C107 0.025 0.037 0.058 -0.018 -0.017 0.012 C103 0.043 0.020 0.049 -0.010 -0.016 -0.006 C102 0.044 0.022 0.048 -0.017 -0.014 0.001 C101 0.033 0.025 0.057 -0.021 -0.012 0.007 C106 0.037 0.024 0.055 -0.016 -0.019 0.014 C105 0.042 0.024 0.047 -0.003 -0.020 0.002 C104 0.044 0.021 0.042 0.000 -0.010 -0.003 C123 0.035 0.038 0.036 -0.010 0.003 -0.013 C122 0.033 0.027 0.050 -0.014 -0.001 -0.012 C121 0.033 0.031 0.046 -0.010 -0.003 -0.012 C126 0.047 0.037 0.025 -0.009 -0.007 -0.008 C125 0.035 0.033 0.035 -0.017 0.001 -0.002 C124 0.028 0.038 0.036 -0.017 0.006 -0.004 C120 0.021 0.037 0.050 -0.019 0.000 -0.006 C116 0.039 0.027 0.045 -0.018 -0.010 -0.002 C115 0.034 0.037 0.043 -0.027 -0.010 0.002 C114 0.041 0.040 0.041 -0.026 -0.005 0.005 C119 0.018 0.036 0.051 -0.015 -0.013 0.000 C118 0.025 0.035 0.041 -0.014 -0.012 -0.006 C117 0.031 0.033 0.046 -0.019 -0.008 -0.012 C153 0.027 0.028 0.048 -0.016 -0.007 -0.002 C13A 0.022 0.026 0.064 -0.020 0.003 -0.003 C6A 0.054 0.045 0.045 -0.024 -0.013 -0.006 C14B 0.032 0.062 0.044 -0.025 0.011 -0.024 C15B 0.025 0.055 0.053 -0.028 -0.002 -0.012 C23B 0.033 0.055 0.040 -0.024 -0.012 0.008 C22B 0.047 0.052 0.044 -0.020 -0.021 0.008 C17B 0.034 0.055 0.046 -0.029 -0.002 -0.010 C35A 0.050 0.042 0.038 -0.015 0.011 -0.022 C20B 0.027 0.067 0.053 -0.034 -0.012 0.007 C19B 0.024 0.055 0.045 -0.026 -0.010 -0.002 C14A 0.021 0.029 0.061 -0.018 -0.003 -0.004 C54A 0.039 0.031 0.067 -0.014 -0.027 -0.002 C50A 0.043 0.022 0.073 -0.014 -0.032 0.003 C49A 0.036 0.025 0.075 -0.016 -0.031 0.010 C5A 0.062 0.044 0.045 -0.028 -0.007 -0.009 C21A 0.046 0.029 0.054 -0.005 -0.023 -0.011 C59A 0.060 0.027 0.041 -0.013 -0.018 -0.004 C11A 0.031 0.031 0.055 -0.028 0.010 -0.009 C160 0.051 0.030 0.032 -0.001 -0.021 0.005 C156 0.019 0.028 0.049 -0.017 -0.001 0.005 C155 0.032 0.028 0.045 -0.020 -0.006 0.005 C154 0.038 0.022 0.049 -0.014 -0.005 0.000 C159 0.032 0.035 0.048 -0.015 -0.023 0.003 C158 0.032 0.034 0.044 -0.022 -0.001 0.000 C157 0.024 0.037 0.046 -0.023 0.006 -0.006 C12B 0.065 0.032 0.060 -0.002 -0.016 -0.019 C7B 0.063 0.039 0.067 0.002 -0.013 -0.028 C16B 0.022 0.060 0.045 -0.032 0.000 -0.006 C43A 0.016 0.038 0.080 -0.031 -0.003 -0.002 C22A 0.052 0.026 0.043 -0.002 -0.025 -0.007 C4A 0.042 0.040 0.042 -0.023 0.001 -0.009 C45A 0.036 0.024 0.077 -0.021 -0.013 0.005 C9A 0.029 0.040 0.061 -0.029 0.002 -0.011 C29A 0.082 0.030 0.033 -0.006 -0.009 -0.025 _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 C161 C162 1.395(6) . ? C161 C187 1.442(6) 2_576 ? C161 C190 1.444(6) 2_576 ? C162 C177 1.441(6) . ? C162 C163 1.472(6) . ? C163 C164 1.377(6) . ? C163 C171 1.438(6) . ? C164 C168 1.435(6) . ? C164 C165 1.452(6) . ? C165 C190 1.376(6) 2_576 ? C165 C166 1.447(6) . ? C166 C178 1.383(6) 2_576 ? C166 C167 1.455(6) . ? C167 C185 1.388(6) . ? C167 C168 1.446(6) . ? C168 C169 1.405(6) . ? C169 C170 1.424(6) . ? C169 C183 1.479(6) . ? C170 C171 1.395(6) . ? C170 C181 1.462(6) . ? C171 C172 1.475(6) . ? C172 C173 1.375(6) . ? C172 C177 1.460(6) . ? C173 C180 1.447(6) . ? C173 C174 1.452(6) . ? C174 C175 1.399(6) . ? C174 C178 1.454(6) . ? C175 C185 1.418(6) 2_576 ? C175 C176 1.470(5) . ? C176 C177 1.387(6) . ? C176 C186 1.449(6) 2_576 ? C178 C166 1.383(6) 2_576 ? C178 C179 1.464(5) . ? C179 C189 1.389(6) . ? C179 C180 1.424(6) . ? C180 C181 1.401(6) . ? C181 C182 1.441(6) . ? C182 C188 1.388(6) . ? C182 C183 1.442(6) . ? C183 C184 1.375(6) . ? C184 C186 1.444(6) . ? C184 C185 1.468(6) . ? C185 C175 1.418(6) 2_576 ? C186 C187 1.394(6) . ? C186 C176 1.449(6) 2_576 ? C187 C161 1.442(6) 2_576 ? C187 C188 1.446(6) . ? C188 C189 1.466(6) . ? C189 C190 1.452(6) . ? C190 C165 1.376(6) 2_576 ? C190 C161 1.444(6) 2_576 ? C8B C7B 1.402(8) . ? C8B C9B 1.414(7) . ? C8B H8B 0.9500 . ? C25B C30B 1.398(7) . ? C25B C26B 1.408(6) . ? C25B C22B 1.458(6) . ? C36A C35A 1.374(6) . ? C36A C31A 1.415(6) . ? C36A H36A 0.9500 . ? C4B C5B 1.382(8) . ? C4B C3B 1.448(8) . ? C4B C7B 1.479(7) . ? C13B C14B 1.384(6) . ? C13B C18B 1.402(6) . ? C13B C10B 1.482(6) . ? C12A C11A 1.385(6) . ? C12A C7A 1.393(6) . ? C12A H12A 0.9500 . ? C18A C17A 1.368(6) . ? C18A C13A 1.411(5) . ? C18A H18A 0.9500 . ? C34A C35A 1.392(6) . ? C34A C33A 1.405(6) . ? C34A C37A 1.511(6) . ? C26B C27B 1.363(7) . ? C26B H26B 0.9500 . ? C10B C11B 1.404(7) . ? C10B C9B 1.418(7) . ? C38A C37A 1.378(6) . ? C38A C39A 1.398(6) . ? C38A H38A 0.9500 . ? C44A C45A 1.370(6) . ? C44A C43A 1.388(6) . ? C44A H44A 0.9500 . ? C30B C29B 1.388(7) . ? C30B H30B 0.9500 . ? C19A C20A 1.394(6) . ? C19A C24A 1.403(6) . ? C19A C16A 1.507(6) . ? C24B C23B 1.374(6) . ? C24B C19B 1.403(5) . ? C24B H24B 0.9500 . ? C27B C28B 1.379(7) . ? C27B H27B 0.9500 . ? C17A C16A 1.406(6) . ? C17A H17A 0.9500 . ? C24A C23A 1.378(6) . ? C24A H24A 0.9500 . ? C42A C41A 1.357(6) . ? C42A C37A 1.394(6) . ? C42A H42A 0.9500 . ? C31A C32A 1.397(6) . ? C31A C28A 1.473(7) . ? C32A C33A 1.359(7) . ? C32A H32A 0.9500 . ? C52A C53A 1.399(6) . ? C52A C51A 1.413(5) . ? C52A C55A 1.469(6) . ? C5B C6B 1.381(7) . ? C5B H5B 0.9500 . ? C29B C28B 1.390(7) . ? C29B H29B 0.9500 . ? C25A C30A 1.386(6) . ? C25A C26A 1.398(5) . ? C25A C22A 1.490(6) . ? C58A C57A 1.391(6) . ? C58A C59A 1.392(6) . ? C58A C1A 1.493(6) . ? C28B C1B 1.500(7) 2_576 ? C28A C27A 1.404(6) . ? C28A C29A 1.406(6) . ? C10A C9A 1.398(6) . ? C10A C11A 1.402(5) . ? C10A C13A 1.497(6) . ? C8A C9A 1.369(6) . ? C8A C7A 1.415(6) . ? C8A H8A 0.9500 . ? C15A C16A 1.375(6) . ? C15A C14A 1.390(6) . ? C15A H15A 0.9500 . ? C6B C1B 1.384(7) . ? C6B H6B 0.9500 . ? C33A H33A 0.9500 . ? C21B C20B 1.383(6) . ? C21B C22B 1.416(6) . ? C21B H21B 0.9500 . ? C26A C27A 1.373(6) . ? C26A H26A 0.9500 . ? C11B C12B 1.394(6) . ? C11B H11B 0.9500 . ? C20A C21A 1.364(6) . ? C20A H20A 0.9500 . ? C2A C3A 1.366(6) . ? C2A C1A 1.396(6) . ? C2A H2A 0.9500 . ? C30A C29A 1.373(6) . ? C30A H30A 0.9500 . ? C1B C2B 1.378(8) . ? C1B C28B 1.500(7) 2_576 ? C3A C4A 1.402(5) . ? C3A H3A 0.9500 . ? C56A C57A 1.383(6) . ? C56A C55A 1.409(6) . ? C56A H56A 0.9500 . ? C39A C40A 1.390(6) . ? C39A H39A 0.9500 . ? C40A C41A 1.420(6) . ? C40A C43A 1.486(6) . ? C7A C4A 1.471(6) . ? C53A C54A 1.368(6) . ? C53A H53A 0.9500 . ? C60A C59A 1.394(6) . ? C60A C55A 1.395(5) . ? C60A H60A 0.9500 . ? C27A H27A 0.9500 . ? C41A H41A 0.9500 . ? C51A C50A 1.383(6) . ? C51A H51A 0.9500 . ? C46A C45A 1.411(6) . ? C46A C47A 1.411(6) . ? C46A C49A 1.478(6) . ? C2B C3B 1.402(7) . ? C2B H2B 0.9500 . ? C48A C43A 1.378(6) . ? C48A C47A 1.381(6) . ? C48A H48A 0.9500 . ? C57A H57A 0.9500 . ? C47A H47A 0.9500 . ? C23A C22A 1.388(5) . ? C23A H23A 0.9500 . ? C3B H3B 0.9500 . ? C18B C17B 1.388(6) . ? C18B H18B 0.9500 . ? C1A C6A 1.388(5) . ? C9B H9B 0.9500 . ? C136 C137 1.389(5) . ? C136 C153 1.441(5) . ? C136 C135 1.493(5) . ? C135 C140 1.369(5) . ? C135 C132 1.430(6) . ? C134 C129 1.365(5) . ? C134 C133 1.444(6) . ? C134 C159 1.469(5) . ? C139 C138 1.389(6) . ? C139 C140 1.446(6) . ? C139 C141 1.452(6) . ? C138 C144 1.449(6) . ? C138 C137 1.461(5) . ? C137 C149 1.450(6) . ? C133 C132 1.407(5) . ? C133 C109 1.451(5) . ? C129 C126 1.477(6) . ? C129 C130 1.486(5) . ? C128 C123 1.382(6) . ? C128 C104 1.421(5) . ? C128 C127 1.459(6) . ? C127 C126 1.387(5) . ? C127 C160 1.448(6) . ? C132 C131 1.442(5) . ? C131 C130 1.380(5) . ? C131 C153 1.458(5) . ? C130 C158 1.453(5) . ? C149 C150 1.390(5) . ? C149 C145 1.439(5) . ? C148 C147 1.402(6) . ? C148 C143 1.438(6) . ? C148 C115 1.455(5) . ? C147 C118 1.431(6) . ? C147 C146 1.455(5) . ? C152 C151 1.390(5) . ? C152 C119 1.424(5) . ? C152 C146 1.454(6) . ? C151 C156 1.437(5) . ? C151 C150 1.443(5) . ? C150 C154 1.450(5) . ? C146 C145 1.376(6) . ? C142 C141 1.391(6) . ? C142 C114 1.432(6) . ? C142 C143 1.463(6) . ? C141 C111 1.453(6) . ? C140 C110 1.475(5) . ? C145 C144 1.464(5) . ? C144 C143 1.397(6) . ? C110 C109 1.378(6) . ? C110 C111 1.452(6) . ? C109 C108 1.454(6) . ? C108 C107 1.384(6) . ? C108 C159 1.429(6) . ? C113 C114 1.391(5) . ? C113 C101 1.435(6) . ? C113 C112 1.458(5) . ? C112 C111 1.375(6) . ? C112 C107 1.454(6) . ? C107 C106 1.459(6) . ? C103 C104 1.408(5) . ? C103 C122 1.452(5) . ? C103 C102 1.456(6) . ? C102 C101 1.393(6) . ? C102 C116 1.450(5) . ? C101 C106 1.463(5) . ? C106 C105 1.366(6) . ? C105 C104 1.454(6) . ? C105 C160 1.462(6) . ? C123 C121 1.444(5) . ? C123 C124 1.448(5) . ? C122 C121 1.388(5) . ? C122 C117 1.442(5) . ? C121 C120 1.456(5) . ? C126 C125 1.436(5) . ? C125 C124 1.399(5) . ? C125 C158 1.454(5) . ? C124 C157 1.443(5) . ? C120 C119 1.397(5) . ? C120 C157 1.447(5) . ? C116 C115 1.388(6) . ? C116 C117 1.442(5) . ? C115 C114 1.450(6) . ? C119 C118 1.453(5) . ? C118 C117 1.402(5) . ? C153 C154 1.368(5) . ? C13A C14A 1.375(5) . ? C6A C5A 1.398(6) . ? C6A H6A 0.9500 . ? C14B C15B 1.392(6) . ? C14B H14B 0.9500 . ? C15B C16B 1.390(6) . ? C15B H15B 0.9500 . ? C23B C22B 1.408(5) . ? C23B H23B 0.9500 . ? C17B C16B 1.403(5) . ? C17B H17B 0.9500 . ? C35A H35A 0.9500 . ? C20B C19B 1.392(5) . ? C20B H20B 0.9500 . ? C19B C16B 1.472(6) . ? C14A H14A 0.9500 . ? C54A C49A 1.406(6) . ? C54A H54A 0.9500 . ? C50A C49A 1.407(6) . ? C50A H50A 0.9500 . ? C5A C4A 1.403(6) . ? C5A H5A 0.9500 . ? C21A C22A 1.405(6) . ? C21A H21A 0.9500 . ? C59A H59A 0.9500 . ? C11A H11A 0.9500 . ? C160 C159 1.373(6) . ? C156 C157 1.385(5) . ? C156 C155 1.465(5) . ? C155 C158 1.393(5) . ? C155 C154 1.458(5) . ? C12B C7B 1.369(7) . ? C12B H12B 0.9500 . ? C45A H45A 0.9500 . ? C9A H9A 0.9500 . ? C29A H29A 0.9500 . ? 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 C162 C161 C187 118.8(4) . 2_576 ? C162 C161 C190 120.5(4) . 2_576 ? C187 C161 C190 107.9(3) 2_576 2_576 ? C161 C162 C177 120.7(4) . . ? C161 C162 C163 118.8(4) . . ? C177 C162 C163 109.1(4) . . ? C164 C163 C171 120.3(4) . . ? C164 C163 C162 119.5(4) . . ? C171 C163 C162 107.5(4) . . ? C163 C164 C168 120.5(4) . . ? C163 C164 C165 121.3(4) . . ? C168 C164 C165 106.6(4) . . ? C190 C165 C166 119.4(4) 2_576 . ? C190 C165 C164 119.1(4) 2_576 . ? C166 C165 C164 109.0(4) . . ? C178 C166 C165 121.9(4) 2_576 . ? C178 C166 C167 120.1(4) 2_576 . ? C165 C166 C167 107.5(4) . . ? C185 C167 C168 121.1(4) . . ? C185 C167 C166 119.5(4) . . ? C168 C167 C166 107.1(4) . . ? C169 C168 C164 119.2(4) . . ? C169 C168 C167 119.0(4) . . ? C164 C168 C167 109.8(4) . . ? C168 C169 C170 120.4(4) . . ? C168 C169 C183 120.5(4) . . ? C170 C169 C183 107.1(4) . . ? C171 C170 C169 120.0(4) . . ? C171 C170 C181 119.2(4) . . ? C169 C170 C181 108.5(4) . . ? C170 C171 C163 119.6(4) . . ? C170 C171 C172 120.5(4) . . ? C163 C171 C172 108.0(4) . . ? C173 C172 C177 120.1(4) . . ? C173 C172 C171 119.6(4) . . ? C177 C172 C171 108.1(4) . . ? C172 C173 C180 120.5(4) . . ? C172 C173 C174 119.0(4) . . ? C180 C173 C174 109.2(4) . . ? C175 C174 C173 122.4(4) . . ? C175 C174 C178 118.7(4) . . ? C173 C174 C178 106.7(3) . . ? C174 C175 C185 121.2(4) . 2_576 ? C174 C175 C176 117.8(4) . . ? C185 C175 C176 108.0(3) 2_576 . ? C177 C176 C186 120.4(4) . 2_576 ? C177 C176 C175 119.8(4) . . ? C186 C176 C175 107.5(3) 2_576 . ? C176 C177 C162 119.9(4) . . ? C176 C177 C172 120.9(4) . . ? C162 C177 C172 107.3(4) . . ? C166 C178 C174 120.1(4) 2_576 . ? C166 C178 C179 119.4(4) 2_576 . ? C174 C178 C179 107.8(4) . . ? C189 C179 C180 121.8(4) . . ? C189 C179 C178 117.8(4) . . ? C180 C179 C178 108.7(4) . . ? C181 C180 C179 120.1(4) . . ? C181 C180 C173 120.5(4) . . ? C179 C180 C173 107.6(4) . . ? C180 C181 C182 119.1(4) . . ? C180 C181 C170 119.7(4) . . ? C182 C181 C170 108.6(4) . . ? C188 C182 C181 120.7(4) . . ? C188 C182 C183 120.8(4) . . ? C181 C182 C183 107.3(4) . . ? C184 C183 C182 119.6(4) . . ? C184 C183 C169 119.1(4) . . ? C182 C183 C169 108.6(4) . . ? C183 C184 C186 120.0(4) . . ? C183 C184 C185 120.7(4) . . ? C186 C184 C185 107.2(4) . . ? C167 C185 C175 120.4(4) . 2_576 ? C167 C185 C184 119.6(4) . . ? C175 C185 C184 108.8(3) 2_576 . ? C187 C186 C184 120.8(4) . . ? C187 C186 C176 118.9(4) . 2_576 ? C184 C186 C176 108.4(3) . 2_576 ? C186 C187 C161 121.3(4) . 2_576 ? C186 C187 C188 118.9(4) . . ? C161 C187 C188 108.3(3) 2_576 . ? C182 C188 C187 119.9(4) . . ? C182 C188 C189 120.1(4) . . ? C187 C188 C189 108.2(3) . . ? C179 C189 C190 122.6(4) . . ? C179 C189 C188 118.1(4) . . ? C190 C189 C188 106.6(3) . . ? C165 C190 C161 120.8(4) 2_576 2_576 ? C165 C190 C189 118.9(4) 2_576 . ? C161 C190 C189 108.9(3) 2_576 . ? C7B C8B C9B 121.0(5) . . ? C7B C8B H8B 119.5 . . ? C9B C8B H8B 119.5 . . ? C30B C25B C26B 115.2(5) . . ? C30B C25B C22B 124.1(4) . . ? C26B C25B C22B 119.7(4) . . ? C35A C36A C31A 121.2(4) . . ? C35A C36A H36A 119.4 . . ? C31A C36A H36A 119.4 . . ? C5B C4B C3B 116.9(5) . . ? C5B C4B C7B 124.3(5) . . ? C3B C4B C7B 116.8(5) . . ? C14B C13B C18B 117.6(4) . . ? C14B C13B C10B 119.7(4) . . ? C18B C13B C10B 121.5(4) . . ? C11A C12A C7A 122.0(4) . . ? C11A C12A H12A 119.0 . . ? C7A C12A H12A 119.0 . . ? C17A C18A C13A 121.0(4) . . ? C17A C18A H18A 119.5 . . ? C13A C18A H18A 119.5 . . ? C35A C34A C33A 117.4(4) . . ? C35A C34A C37A 119.1(4) . . ? C33A C34A C37A 122.2(4) . . ? C27B C26B C25B 122.3(5) . . ? C27B C26B H26B 118.9 . . ? C25B C26B H26B 118.9 . . ? C11B C10B C9B 116.5(4) . . ? C11B C10B C13B 120.3(4) . . ? C9B C10B C13B 121.6(5) . . ? C37A C38A C39A 121.4(4) . . ? C37A C38A H38A 119.3 . . ? C39A C38A H38A 119.3 . . ? C45A C44A C43A 121.3(4) . . ? C45A C44A H44A 119.4 . . ? C43A C44A H44A 119.4 . . ? C29B C30B C25B 122.0(4) . . ? C29B C30B H30B 119.0 . . ? C25B C30B H30B 119.0 . . ? C20A C19A C24A 117.0(4) . . ? C20A C19A C16A 122.9(4) . . ? C24A C19A C16A 118.7(4) . . ? C23B C24B C19B 121.7(4) . . ? C23B C24B H24B 119.2 . . ? C19B C24B H24B 119.2 . . ? C26B C27B C28B 121.3(4) . . ? C26B C27B H27B 119.3 . . ? C28B C27B H27B 119.3 . . ? C18A C17A C16A 120.5(4) . . ? C18A C17A H17A 119.8 . . ? C16A C17A H17A 119.8 . . ? C23A C24A C19A 121.3(4) . . ? C23A C24A H24A 119.4 . . ? C19A C24A H24A 119.4 . . ? C41A C42A C37A 122.0(4) . . ? C41A C42A H42A 119.0 . . ? C37A C42A H42A 119.0 . . ? C32A C31A C36A 116.0(4) . . ? C32A C31A C28A 123.9(4) . . ? C36A C31A C28A 118.9(4) . . ? C38A C37A C42A 116.8(4) . . ? C38A C37A C34A 119.7(4) . . ? C42A C37A C34A 122.1(4) . . ? C33A C32A C31A 122.2(4) . . ? C33A C32A H32A 118.9 . . ? C31A C32A H32A 118.9 . . ? C53A C52A C51A 116.4(4) . . ? C53A C52A C55A 123.0(3) . . ? C51A C52A C55A 119.2(4) . . ? C6B C5B C4B 121.0(5) . . ? C6B C5B H5B 119.5 . . ? C4B C5B H5B 119.5 . . ? C30B C29B C28B 120.4(5) . . ? C30B C29B H29B 119.8 . . ? C28B C29B H29B 119.8 . . ? C30A C25A C26A 115.9(4) . . ? C30A C25A C22A 123.3(3) . . ? C26A C25A C22A 119.1(3) . . ? C57A C58A C59A 117.4(4) . . ? C57A C58A C1A 122.4(4) . . ? C59A C58A C1A 118.9(3) . . ? C27B C28B C29B 117.8(5) . . ? C27B C28B C1B 118.9(4) . 2_576 ? C29B C28B C1B 122.1(5) . 2_576 ? C27A C28A C29A 116.2(4) . . ? C27A C28A C31A 118.3(4) . . ? C29A C28A C31A 124.1(4) . . ? C9A C10A C11A 117.0(4) . . ? C9A C10A C13A 123.1(4) . . ? C11A C10A C13A 118.6(4) . . ? C9A C8A C7A 121.1(4) . . ? C9A C8A H8A 119.4 . . ? C7A C8A H8A 119.4 . . ? C16A C15A C14A 121.3(4) . . ? C16A C15A H15A 119.4 . . ? C14A C15A H15A 119.4 . . ? C5B C6B C1B 122.4(5) . . ? C5B C6B H6B 118.8 . . ? C1B C6B H6B 118.8 . . ? C32A C33A C34A 120.9(4) . . ? C32A C33A H33A 119.5 . . ? C34A C33A H33A 119.5 . . ? C20B C21B C22B 120.9(4) . . ? C20B C21B H21B 119.6 . . ? C22B C21B H21B 119.6 . . ? C27A C26A C25A 122.6(4) . . ? C27A C26A H26A 118.7 . . ? C25A C26A H26A 118.7 . . ? C12B C11B C10B 121.9(4) . . ? C12B C11B H11B 119.0 . . ? C10B C11B H11B 119.0 . . ? C21A C20A C19A 121.4(4) . . ? C21A C20A H20A 119.3 . . ? C19A C20A H20A 119.3 . . ? C3A C2A C1A 121.7(4) . . ? C3A C2A H2A 119.1 . . ? C1A C2A H2A 119.1 . . ? C29A C30A C25A 122.2(4) . . ? C29A C30A H30A 118.9 . . ? C25A C30A H30A 118.9 . . ? C2B C1B C6B 117.5(5) . . ? C2B C1B C28B 118.5(5) . 2_576 ? C6B C1B C28B 122.7(5) . 2_576 ? C2A C3A C4A 121.3(4) . . ? C2A C3A H3A 119.3 . . ? C4A C3A H3A 119.3 . . ? C57A C56A C55A 120.4(4) . . ? C57A C56A H56A 119.8 . . ? C55A C56A H56A 119.8 . . ? C40A C39A C38A 121.4(4) . . ? C40A C39A H39A 119.3 . . ? C38A C39A H39A 119.3 . . ? C39A C40A C41A 115.6(4) . . ? C39A C40A C43A 120.0(4) . . ? C41A C40A C43A 122.8(4) . . ? C12A C7A C8A 116.5(4) . . ? C12A C7A C4A 119.3(4) . . ? C8A C7A C4A 123.3(4) . . ? C54A C53A C52A 122.2(4) . . ? C54A C53A H53A 118.9 . . ? C52A C53A H53A 118.9 . . ? C59A C60A C55A 120.6(4) . . ? C59A C60A H60A 119.7 . . ? C55A C60A H60A 119.7 . . ? C26A C27A C28A 120.7(4) . . ? C26A C27A H27A 119.6 . . ? C28A C27A H27A 119.6 . . ? C42A C41A C40A 121.7(4) . . ? C42A C41A H41A 119.2 . . ? C40A C41A H41A 119.2 . . ? C50A C51A C52A 121.4(4) . . ? C50A C51A H51A 119.3 . . ? C52A C51A H51A 119.3 . . ? C60A C55A C56A 117.4(4) . . ? C60A C55A C52A 119.7(4) . . ? C56A C55A C52A 121.5(3) . . ? C45A C46A C47A 115.5(4) . . ? C45A C46A C49A 123.8(4) . . ? C47A C46A C49A 119.3(3) . . ? C1B C2B C3B 121.4(5) . . ? C1B C2B H2B 119.3 . . ? C3B C2B H2B 119.3 . . ? C43A C48A C47A 121.2(4) . . ? C43A C48A H48A 119.4 . . ? C47A C48A H48A 119.4 . . ? C56A C57A C58A 121.6(4) . . ? C56A C57A H57A 119.2 . . ? C58A C57A H57A 119.2 . . ? C48A C47A C46A 121.5(4) . . ? C48A C47A H47A 119.3 . . ? C46A C47A H47A 119.3 . . ? C15A C16A C17A 117.6(4) . . ? C15A C16A C19A 119.6(4) . . ? C17A C16A C19A 121.6(4) . . ? C24A C23A C22A 120.8(4) . . ? C24A C23A H23A 119.6 . . ? C22A C23A H23A 119.6 . . ? C2B C3B C4B 119.6(6) . . ? C2B C3B H3B 120.2 . . ? C4B C3B H3B 120.2 . . ? C17B C18B C13B 121.1(4) . . ? C17B C18B H18B 119.5 . . ? C13B C18B H18B 119.5 . . ? C6A C1A C2A 117.2(4) . . ? C6A C1A C58A 122.1(4) . . ? C2A C1A C58A 119.1(3) . . ? C8B C9B C10B 120.1(5) . . ? C8B C9B H9B 119.9 . . ? C10B C9B H9B 119.9 . . ? C137 C136 C153 120.6(3) . . ? C137 C136 C135 119.7(3) . . ? C153 C136 C135 107.9(3) . . ? C140 C135 C132 122.0(3) . . ? C140 C135 C136 118.7(4) . . ? C132 C135 C136 106.8(3) . . ? C129 C134 C133 121.0(3) . . ? C129 C134 C159 120.0(4) . . ? C133 C134 C159 107.4(3) . . ? C138 C139 C140 120.3(4) . . ? C138 C139 C141 119.5(4) . . ? C140 C139 C141 108.5(3) . . ? C139 C138 C144 120.5(4) . . ? C139 C138 C137 119.4(4) . . ? C144 C138 C137 107.3(3) . . ? C136 C137 C149 119.5(3) . . ? C136 C137 C138 120.3(3) . . ? C149 C137 C138 108.1(3) . . ? C132 C133 C134 120.1(3) . . ? C132 C133 C109 119.8(3) . . ? C134 C133 C109 108.0(3) . . ? C134 C129 C126 120.8(3) . . ? C134 C129 C130 119.5(3) . . ? C126 C129 C130 106.7(3) . . ? C123 C128 C104 120.5(4) . . ? C123 C128 C127 120.1(3) . . ? C104 C128 C127 107.2(4) . . ? C126 C127 C160 120.9(4) . . ? C126 C127 C128 119.3(4) . . ? C160 C127 C128 108.7(3) . . ? C133 C132 C135 119.1(3) . . ? C133 C132 C131 119.0(4) . . ? C135 C132 C131 109.4(3) . . ? C130 C131 C132 121.2(3) . . ? C130 C131 C153 118.9(3) . . ? C132 C131 C153 108.2(3) . . ? C131 C130 C158 121.4(3) . . ? C131 C130 C129 119.1(3) . . ? C158 C130 C129 107.3(3) . . ? C150 C149 C145 120.4(4) . . ? C150 C149 C137 120.1(3) . . ? C145 C149 C137 108.5(3) . . ? C147 C148 C143 120.1(3) . . ? C147 C148 C115 119.6(4) . . ? C143 C148 C115 108.2(3) . . ? C148 C147 C118 120.0(3) . . ? C148 C147 C146 119.3(4) . . ? C118 C147 C146 108.5(3) . . ? C151 C152 C119 120.4(4) . . ? C151 C152 C146 120.0(4) . . ? C119 C152 C146 108.2(3) . . ? C152 C151 C156 119.4(3) . . ? C152 C151 C150 119.6(4) . . ? C156 C151 C150 108.6(3) . . ? C149 C150 C151 120.0(3) . . ? C149 C150 C154 118.9(3) . . ? C151 C150 C154 108.7(3) . . ? C145 C146 C152 120.1(4) . . ? C145 C146 C147 120.6(4) . . ? C152 C146 C147 107.1(3) . . ? C141 C142 C114 120.9(4) . . ? C141 C142 C143 119.6(4) . . ? C114 C142 C143 107.3(4) . . ? C142 C141 C139 120.6(4) . . ? C142 C141 C111 118.8(4) . . ? C139 C141 C111 108.2(3) . . ? C135 C140 C139 121.6(4) . . ? C135 C140 C110 119.1(4) . . ? C139 C140 C110 107.6(3) . . ? C146 C145 C149 120.0(4) . . ? C146 C145 C144 120.1(3) . . ? C149 C145 C144 107.7(3) . . ? C143 C144 C138 120.1(4) . . ? C143 C144 C145 119.2(4) . . ? C138 C144 C145 108.4(3) . . ? C144 C143 C148 120.6(3) . . ? C144 C143 C142 119.6(4) . . ? C148 C143 C142 108.2(3) . . ? C109 C110 C111 121.0(4) . . ? C109 C110 C140 119.7(3) . . ? C111 C110 C140 107.7(3) . . ? C110 C109 C133 120.2(3) . . ? C110 C109 C108 119.8(3) . . ? C133 C109 C108 108.1(3) . . ? C107 C108 C159 120.5(4) . . ? C107 C108 C109 119.5(4) . . ? C159 C108 C109 108.1(3) . . ? C114 C113 C101 119.6(4) . . ? C114 C113 C112 120.1(4) . . ? C101 C113 C112 107.8(3) . . ? C111 C112 C107 120.5(4) . . ? C111 C112 C113 119.3(4) . . ? C107 C112 C113 107.9(4) . . ? C112 C111 C110 119.1(4) . . ? C112 C111 C141 121.1(4) . . ? C110 C111 C141 108.1(3) . . ? C108 C107 C112 120.1(4) . . ? C108 C107 C106 119.2(4) . . ? C112 C107 C106 108.4(3) . . ? C104 C103 C122 119.7(3) . . ? C104 C103 C102 119.8(4) . . ? C122 C103 C102 107.9(3) . . ? C101 C102 C116 119.2(4) . . ? C101 C102 C103 120.9(3) . . ? C116 C102 C103 107.3(3) . . ? C102 C101 C113 121.0(3) . . ? C102 C101 C106 118.4(4) . . ? C113 C101 C106 109.2(3) . . ? C105 C106 C107 120.1(3) . . ? C105 C106 C101 121.0(4) . . ? C107 C106 C101 106.6(3) . . ? C106 C105 C104 121.1(4) . . ? C106 C105 C160 120.2(4) . . ? C104 C105 C160 107.0(3) . . ? C103 C104 C128 120.0(3) . . ? C103 C104 C105 118.7(4) . . ? C128 C104 C105 109.7(4) . . ? C128 C123 C121 120.3(3) . . ? C128 C123 C124 120.4(4) . . ? C121 C123 C124 107.2(3) . . ? C121 C122 C117 120.3(3) . . ? C121 C122 C103 119.4(4) . . ? C117 C122 C103 108.2(3) . . ? C122 C121 C123 120.2(4) . . ? C122 C121 C120 119.3(3) . . ? C123 C121 C120 108.0(3) . . ? C127 C126 C125 120.6(4) . . ? C127 C126 C129 118.2(4) . . ? C125 C126 C129 108.7(3) . . ? C124 C125 C126 120.3(3) . . ? C124 C125 C158 119.9(3) . . ? C126 C125 C158 108.3(3) . . ? C125 C124 C157 119.5(3) . . ? C125 C124 C123 119.3(3) . . ? C157 C124 C123 109.3(3) . . ? C119 C120 C157 119.8(3) . . ? C119 C120 C121 120.8(3) . . ? C157 C120 C121 108.3(3) . . ? C115 C116 C117 120.7(3) . . ? C115 C116 C102 120.0(4) . . ? C117 C116 C102 108.6(3) . . ? C116 C115 C114 120.1(3) . . ? C116 C115 C148 119.8(3) . . ? C114 C115 C148 107.2(3) . . ? C113 C114 C142 119.7(4) . . ? C113 C114 C115 120.0(4) . . ? C142 C114 C115 109.1(3) . . ? C120 C119 C152 120.2(3) . . ? C120 C119 C118 119.4(3) . . ? C152 C119 C118 108.6(3) . . ? C117 C118 C147 120.7(3) . . ? C117 C118 C119 119.5(3) . . ? C147 C118 C119 107.6(3) . . ? C118 C117 C116 119.2(3) . . ? C118 C117 C122 120.6(3) . . ? C116 C117 C122 108.0(3) . . ? C154 C153 C136 119.4(3) . . ? C154 C153 C131 120.9(4) . . ? C136 C153 C131 107.8(3) . . ? C14A C13A C18A 117.4(4) . . ? C14A C13A C10A 119.9(3) . . ? C18A C13A C10A 121.1(4) . . ? C1A C6A C5A 121.2(4) . . ? C1A C6A H6A 119.4 . . ? C5A C6A H6A 119.4 . . ? C13B C14B C15B 120.9(4) . . ? C13B C14B H14B 119.5 . . ? C15B C14B H14B 119.5 . . ? C16B C15B C14B 121.3(4) . . ? C16B C15B H15B 119.3 . . ? C14B C15B H15B 119.3 . . ? C24B C23B C22B 121.8(4) . . ? C24B C23B H23B 119.1 . . ? C22B C23B H23B 119.1 . . ? C23B C22B C21B 115.9(4) . . ? C23B C22B C25B 119.8(4) . . ? C21B C22B C25B 122.8(4) . . ? C18B C17B C16B 120.6(4) . . ? C18B C17B H17B 119.7 . . ? C16B C17B H17B 119.7 . . ? C36A C35A C34A 121.1(4) . . ? C36A C35A H35A 119.4 . . ? C34A C35A H35A 119.4 . . ? C21B C20B C19B 122.2(4) . . ? C21B C20B H20B 118.9 . . ? C19B C20B H20B 118.9 . . ? C20B C19B C24B 116.4(4) . . ? C20B C19B C16B 122.3(4) . . ? C24B C19B C16B 119.9(3) . . ? C13A C14A C15A 120.9(4) . . ? C13A C14A H14A 119.6 . . ? C15A C14A H14A 119.6 . . ? C53A C54A C49A 120.9(4) . . ? C53A C54A H54A 119.5 . . ? C49A C54A H54A 119.5 . . ? C51A C50A C49A 120.6(4) . . ? C51A C50A H50A 119.7 . . ? C49A C50A H50A 119.7 . . ? C54A C49A C50A 117.2(4) . . ? C54A C49A C46A 123.0(4) . . ? C50A C49A C46A 119.0(4) . . ? C6A C5A C4A 120.6(4) . . ? C6A C5A H5A 119.7 . . ? C4A C5A H5A 119.7 . . ? C20A C21A C22A 121.2(4) . . ? C20A C21A H21A 119.4 . . ? C22A C21A H21A 119.4 . . ? C58A C59A C60A 121.2(4) . . ? C58A C59A H59A 119.4 . . ? C60A C59A H59A 119.4 . . ? C12A C11A C10A 120.7(4) . . ? C12A C11A H11A 119.6 . . ? C10A C11A H11A 119.6 . . ? C159 C160 C127 120.5(3) . . ? C159 C160 C105 119.4(4) . . ? C127 C160 C105 107.3(4) . . ? C157 C156 C151 121.0(3) . . ? C157 C156 C155 119.3(3) . . ? C151 C156 C155 107.5(3) . . ? C158 C155 C154 120.4(4) . . ? C158 C155 C156 119.9(3) . . ? C154 C155 C156 108.2(3) . . ? C153 C154 C150 121.5(4) . . ? C153 C154 C155 119.8(3) . . ? C150 C154 C155 107.0(3) . . ? C160 C159 C108 120.6(3) . . ? C160 C159 C134 119.5(3) . . ? C108 C159 C134 108.3(3) . . ? C155 C158 C130 118.6(3) . . ? C155 C158 C125 120.1(4) . . ? C130 C158 C125 108.9(3) . . ? C156 C157 C124 121.3(3) . . ? C156 C157 C120 119.2(3) . . ? C124 C157 C120 107.1(3) . . ? C7B C12B C11B 121.4(5) . . ? C7B C12B H12B 119.3 . . ? C11B C12B H12B 119.3 . . ? C12B C7B C8B 117.7(5) . . ? C12B C7B C4B 120.4(5) . . ? C8B C7B C4B 121.2(5) . . ? C15B C16B C17B 117.3(4) . . ? C15B C16B C19B 120.2(4) . . ? C17B C16B C19B 121.2(3) . . ? C48A C43A C44A 117.8(4) . . ? C48A C43A C40A 119.0(4) . . ? C44A C43A C40A 122.0(4) . . ? C23A C22A C21A 117.3(4) . . ? C23A C22A C25A 119.2(4) . . ? C21A C22A C25A 122.5(3) . . ? C3A C4A C5A 117.0(4) . . ? C3A C4A C7A 121.1(3) . . ? C5A C4A C7A 120.6(3) . . ? C44A C45A C46A 121.8(4) . . ? C44A C45A H45A 119.1 . . ? C46A C45A H45A 119.1 . . ? C8A C9A C10A 121.8(4) . . ? C8A C9A H9A 119.1 . . ? C10A C9A H9A 119.1 . . ? C30A C29A C28A 121.3(4) . . ? C30A C29A H29A 119.3 . . ? C28A C29A H29A 119.3 . . ? _diffrn_measured_fraction_theta_max 0.929 _diffrn_reflns_theta_full 66.33 _diffrn_measured_fraction_theta_full 0.929 _refine_diff_density_max 0.297 _refine_diff_density_min -0.308 _refine_diff_density_rms 0.059