data_Compound10 _audit_creation_method SHELXL-97 # 1. submission details _publ_contact_author_name 'Linda H. Doerrer' _publ_contact_author_address ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; _publ_contact_author_phone ' 212-854-2074 ' _publ_contact_author_fax ' 212-854-2310 ' _publ_contact_author_email ' ldoerrer@barnard.edu ' _publ_requested_journal 'Inorganic Chemistry' _publ_requested_coeditor_name ' Prof James Mayer ' #============================================================================== # 3. title and author list _publ_section_title ; homoleptic cobalt and copper phenolate A2[M(OAr)4] Compounds the effect of phenoxide fluorination ; # the loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address _publ_author_footnote 'buzzeo, marisa c.' #<--'Last name, first name' ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; 'iqbal, amber h.' ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; 'long, charli m.' ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; 'millar, david' ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; 'patel, sonal' ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; 'pellow, matthew a.' ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; 'saddoughi, sahar a.' ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; 'smenton, abigail l.' ; barnard college, chemistry department 3009 broadway new york, ny, 10027 ; 'turner, john f. c.' ; department of chemistry 408 buehler hall university of tennessee knoxville, tn 37996 ; 'wadhawan, jay d.' ; physical and theoretical chemistry Laboratory university of oxford oxford ox1 3qz, uk ; 'compton, richard g.' ; physical and theoretical chemistry Laboratory university of oxford oxford ox1 3qz, uk ; 'golen, james a.' ; department of chemistry and biochemistry mc 0358 university of california, san diego 9500 gilman drive la jolla, ca 92093 ; ; permanent address is the department of Chemistry & Biochemistry, University of massachusetts dartmouth, north dartmouth MA 02747 ; 'rheingold, arnold l.' ; department of chemistry and biochemistry mc 0358 university of california, san diego 9500 gilman drive la jolla, ca 92093 ; #============================================================================== _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'c52 h32 co3 f24 o4' _chemical_formula_weight 1353.57 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' 'o' 'o' 0.0106 0.0060 'international tables vol c tables 4.2.6.8 and 6.1.1.4' 'f' 'f' 0.0171 0.0103 'international tables vol c tables 4.2.6.8 and 6.1.1.4' 'co' 'co' 0.3494 0.9721 'international tables vol c tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_h-m C2/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 24.202(3) _cell_length_b 13.9911(17) _cell_length_c 17.1697(19) _cell_angle_alpha 90.00 _cell_angle_beta 114.678(2) _cell_angle_gamma 90.00 _cell_volume 5282.9(11) _cell_formula_units_z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.702 _exptl_crystal_density_method 'not measured' _exptl_crystal_f_000 2692 _exptl_absorpt_coefficient_mu 1.061 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_t_min ? _exptl_absorpt_correction_t_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17151 _diffrn_reflns_av_r_equivalents 0.0435 _diffrn_reflns_av_sigmai/neti 0.0546 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.73 _diffrn_reflns_theta_max 28.17 _reflns_number_total 5957 _reflns_number_gt 3768 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; refinement of f^2^ against all reflections. The weighted R-factor wR and goodness of fit s are based on f^2^, conventional R-factors R are based on f, with f set to zero for negative F^2^. The threshold expression of f^2^ > 2sigma(f^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on f^2^ are statistically about twice as large as those based on F, and R- factors based on all data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(fo^2^)+(0.1506p)^2^+46.8343P] 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 5957 _refine_ls_number_parameters 373 _refine_ls_number_restraints 0 _refine_ls_r_factor_all 0.1371 _refine_ls_r_factor_gt 0.0967 _refine_ls_wr_factor_ref 0.3172 _refine_ls_wr_factor_gt 0.2937 _refine_ls_goodness_of_fit_ref 1.099 _refine_ls_restrained_s_all 1.099 _refine_ls_shift/su_max 0.004 _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 co1 co 0.0000 0.54577(9) 0.2500 0.0382(4) Uani 1 2 d S . . co2 co -0.40400(5) 0.82213(7) 0.12614(6) 0.0462(3) Uani 1 1 d . . . f13 f -0.2361(4) 0.6453(6) 0.1902(5) 0.118(3) Uani 1 1 d . . . f11 f -0.2091(4) 0.7348(5) 0.1184(6) 0.121(3) Uani 1 1 d . . . f12 f -0.2943(3) 0.6663(6) 0.0619(5) 0.130(3) Uani 1 1 d . . . f21 f -0.1941(3) 0.8398(6) 0.3067(6) 0.117(3) Uani 1 1 d . . . f22 f -0.1500(4) 0.9735(5) 0.3572(8) 0.142(4) Uani 1 1 d . . . f23 f -0.1459(4) 0.8606(8) 0.4361(7) 0.142(3) Uani 1 1 d . . . f24 f 0.1043(5) 0.9063(9) 0.3571(9) 0.189(6) Uani 1 1 d . . . f25 f 0.0947(4) 0.9603(8) 0.4578(4) 0.166(5) Uani 1 1 d . . . f26 f 0.0489(5) 1.0144(7) 0.3355(8) 0.194(6) Uani 1 1 d . . . f14 f -0.2135(8) 0.3191(14) -0.0940(12) 0.129(6) Uiso 0.562(16) 1 d P A 1 f15 f -0.2965(6) 0.3451(10) -0.0783(9) 0.100(5) Uiso 0.562(16) 1 d P A 1 f16 f -0.2666(6) 0.4376(10) -0.1476(9) 0.096(5) Uiso 0.562(16) 1 d P A 1 f14a f -0.2381(8) 0.2884(14) -0.0639(11) 0.101(6) Uiso 0.438(16) 1 d P A 2 f15a f -0.2997(11) 0.4064(18) -0.1186(16) 0.140(9) Uiso 0.438(16) 1 d P A 2 f16a f -0.2177(8) 0.3802(13) -0.1306(11) 0.098(6) Uiso 0.438(16) 1 d P A 2 o1 o -0.0596(2) 0.4555(4) 0.1741(3) 0.0472(12) Uani 1 1 d . . . o2 o -0.0266(3) 0.6206(4) 0.3229(4) 0.0563(14) Uani 1 1 d . . . c1 c -0.4185(5) 0.9149(7) 0.0289(6) 0.066(2) Uani 1 1 d . . . h1a h -0.4552 0.9180 -0.0249 0.079 Uiso 1 1 calc R . . c2 c -0.3673(4) 0.8592(6) 0.0433(6) 0.059(2) Uani 1 1 d . . . h2a h -0.3617 0.8169 0.0016 0.070 Uiso 1 1 calc R . . c3 c -0.3247(4) 0.8750(7) 0.1287(6) 0.069(3) Uani 1 1 d . . . h3a h -0.2844 0.8458 0.1571 0.083 Uiso 1 1 calc R . . c4 c -0.3513(5) 0.9401(7) 0.1655(6) 0.073(3) Uani 1 1 d . . . h4a h -0.3323 0.9638 0.2246 0.087 Uiso 1 1 calc R . . c5 c -0.4090(5) 0.9650(6) 0.1047(8) 0.076(3) Uani 1 1 d . . . h5a h -0.4374 1.0096 0.1129 0.092 Uiso 1 1 calc R . . c6 c -0.4771(5) 0.7352(8) 0.0892(7) 0.076(3) Uani 1 1 d . . . h6a h -0.5126 0.7367 0.0338 0.091 Uiso 1 1 calc R . . c7 c -0.4245(6) 0.6812(7) 0.1092(7) 0.072(3) Uani 1 1 d . . . h7a h -0.4164 0.6388 0.0697 0.086 Uiso 1 1 calc R . . c8 c -0.3853(6) 0.6978(8) 0.1940(7) 0.081(3) Uani 1 1 d . . . h8a h -0.3451 0.6692 0.2253 0.097 Uiso 1 1 calc R . . c9 c -0.4146(5) 0.7653(8) 0.2271(6) 0.074(3) Uani 1 1 d . . . h9a h -0.3981 0.7911 0.2855 0.088 Uiso 1 1 calc R . . c10 c -0.4701(5) 0.7869(7) 0.1625(8) 0.079(3) Uani 1 1 d . . . h10a h -0.5000 0.8311 0.1670 0.095 Uiso 1 1 calc R . . c11 c -0.1170(3) 0.4763(5) 0.1241(4) 0.0399(15) Uani 1 1 d . . . c12 c -0.1509(3) 0.4199(6) 0.0520(5) 0.0467(17) Uani 1 1 d . . . h12a h -0.1326 0.3682 0.0382 0.056 Uiso 1 1 calc R . . c13 c -0.2113(4) 0.4407(6) 0.0017(5) 0.054(2) Uani 1 1 d . A . c14 c -0.2397(4) 0.5172(7) 0.0184(5) 0.057(2) Uani 1 1 d . . . h14a h -0.2797 0.5323 -0.0180 0.069 Uiso 1 1 calc R . . c15 c -0.2080(3) 0.5713(6) 0.0904(5) 0.0469(17) Uani 1 1 d . . . c16 c -0.1473(3) 0.5526(5) 0.1420(4) 0.0400(15) Uani 1 1 d . . . h16a h -0.1264 0.5914 0.1892 0.048 Uiso 1 1 calc R . . c17 c -0.2365(4) 0.6532(7) 0.1132(6) 0.065(2) Uani 1 1 d . . . c18 c -0.2458(5) 0.3815(9) -0.0776(7) 0.080(3) Uani 1 1 d . . . c21 c -0.0304(4) 0.7121(5) 0.3372(4) 0.0453(17) Uani 1 1 d . . . c22 c -0.0828(4) 0.7495(5) 0.3403(5) 0.0504(18) Uani 1 1 d . . . h22a h -0.1154 0.7092 0.3319 0.061 Uiso 1 1 calc R . . c23 c -0.0873(4) 0.8468(6) 0.3558(6) 0.058(2) Uani 1 1 d . . . c24 c -0.0402(4) 0.9075(6) 0.3684(5) 0.062(2) Uani 1 1 d . . . h24a h -0.0436 0.9723 0.3778 0.074 Uiso 1 1 calc R . . c25 c 0.0122(4) 0.8716(6) 0.3672(5) 0.055(2) Uani 1 1 d . . . c26 c 0.0171(4) 0.7757(6) 0.3516(5) 0.0518(19) Uani 1 1 d . . . h26a h 0.0530 0.7532 0.3508 0.062 Uiso 1 1 calc R . . c27 c 0.0634(5) 0.9384(8) 0.3812(7) 0.075(3) Uani 1 1 d . . . c28 c -0.1451(5) 0.8821(8) 0.3567(8) 0.085(3) Uani 1 1 d . . . 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 co1 0.0360(7) 0.0343(7) 0.0399(7) 0.000 0.0116(6) 0.000 co2 0.0520(6) 0.0454(6) 0.0383(5) 0.0009(4) 0.0159(4) 0.0150(5) f13 0.142(7) 0.140(6) 0.093(5) -0.003(4) 0.071(5) 0.053(5) f11 0.120(6) 0.064(4) 0.199(9) -0.028(5) 0.087(6) 0.013(4) f12 0.058(4) 0.140(7) 0.140(7) -0.061(5) -0.009(4) 0.050(4) f21 0.062(4) 0.125(6) 0.136(6) -0.051(5) 0.014(4) 0.009(4) f22 0.123(6) 0.067(5) 0.248(11) -0.020(6) 0.089(7) 0.023(4) f23 0.130(7) 0.182(9) 0.141(8) -0.035(7) 0.084(6) 0.005(7) f24 0.175(10) 0.180(11) 0.266(15) -0.117(11) 0.147(11) -0.126(9) f25 0.166(8) 0.239(11) 0.064(4) -0.035(5) 0.020(5) -0.149(8) f26 0.121(7) 0.141(8) 0.233(12) 0.101(8) -0.012(7) -0.065(6) o1 0.037(2) 0.040(3) 0.050(3) -0.006(2) 0.004(2) 0.005(2) o2 0.081(4) 0.038(3) 0.059(3) -0.005(2) 0.038(3) 0.001(3) c1 0.074(6) 0.064(6) 0.063(5) 0.019(5) 0.031(5) 0.014(5) c2 0.068(5) 0.054(5) 0.064(5) -0.001(4) 0.038(5) 0.006(4) c3 0.053(5) 0.077(6) 0.074(6) -0.017(5) 0.023(5) -0.001(5) c4 0.084(7) 0.072(6) 0.061(5) -0.022(5) 0.029(5) -0.013(5) c5 0.093(8) 0.040(5) 0.111(8) 0.008(5) 0.057(7) 0.018(5) c6 0.081(7) 0.071(7) 0.070(6) 0.006(5) 0.026(5) -0.017(6) c7 0.114(9) 0.048(5) 0.071(6) -0.001(4) 0.055(6) 0.003(5) c8 0.102(8) 0.064(6) 0.080(7) 0.029(5) 0.041(6) 0.034(6) c9 0.100(8) 0.079(7) 0.046(5) 0.003(5) 0.036(5) 0.007(6) c10 0.095(8) 0.055(5) 0.114(9) 0.009(6) 0.069(8) 0.008(5) c11 0.038(3) 0.040(4) 0.039(3) 0.005(3) 0.013(3) 0.000(3) c12 0.042(4) 0.045(4) 0.049(4) -0.015(3) 0.015(3) 0.000(3) c13 0.048(4) 0.056(5) 0.051(4) -0.008(4) 0.013(4) 0.002(4) c14 0.036(4) 0.070(6) 0.051(4) -0.008(4) 0.004(3) 0.007(4) c15 0.044(4) 0.048(4) 0.049(4) -0.003(3) 0.021(3) 0.008(3) c16 0.039(3) 0.039(4) 0.037(3) -0.003(3) 0.011(3) -0.002(3) c17 0.050(5) 0.071(6) 0.065(5) -0.009(5) 0.016(4) 0.013(4) c18 0.058(6) 0.099(8) 0.064(6) -0.017(6) 0.006(5) 0.031(6) c21 0.058(4) 0.036(4) 0.036(3) -0.006(3) 0.014(3) -0.003(3) c22 0.058(5) 0.039(4) 0.047(4) -0.008(3) 0.015(4) -0.004(3) c23 0.065(5) 0.048(5) 0.053(5) -0.010(4) 0.019(4) 0.003(4) c24 0.069(6) 0.040(4) 0.056(5) -0.014(4) 0.007(4) -0.007(4) c25 0.064(5) 0.046(4) 0.037(4) -0.003(3) 0.004(4) -0.012(4) c26 0.055(4) 0.059(5) 0.036(3) 0.000(3) 0.013(3) 0.005(4) c27 0.069(6) 0.071(6) 0.063(6) -0.002(5) 0.005(5) -0.025(5) c28 0.077(7) 0.062(6) 0.104(9) -0.033(6) 0.025(7) 0.010(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 co1 o2 1.937(5) . ? co1 o2 1.937(5) 2 ? co1 o1 1.951(5) . ? co1 o1 1.951(5) 2 ? co2 c10 2.006(10) . ? co2 c9 2.018(9) . ? co2 c6 2.019(10) . ? co2 c4 2.023(10) . ? co2 c7 2.024(9) . ? co2 c5 2.027(9) . ? co2 c1 2.026(9) . ? co2 c2 2.035(9) . ? co2 c8 2.037(10) . ? co2 c3 2.039(10) . ? f13 c17 1.323(12) . ? f11 c17 1.305(12) . ? f12 c17 1.318(11) . ? f21 c28 1.282(12) . ? f22 c28 1.286(12) . ? f23 c28 1.404(16) . ? f24 c27 1.302(15) . ? f25 c27 1.251(11) . ? f26 c27 1.281(13) . ? f14 c18 1.28(2) . ? f15 c18 1.323(18) . ? f16 c18 1.345(17) . ? f14a c18 1.32(2) . ? f15a c18 1.25(3) . ? f16a c18 1.35(2) . ? o1 c11 1.325(8) . ? o2 c21 1.313(9) . ? c1 c2 1.395(13) . ? c1 c5 1.411(14) . ? c2 c3 1.414(13) . ? c3 c4 1.408(13) . ? c4 c5 1.395(15) . ? c6 c7 1.395(15) . ? c6 c10 1.399(15) . ? c7 c8 1.386(15) . ? c8 c9 1.433(14) . ? c9 c10 1.372(15) . ? c11 c16 1.401(10) . ? c11 c12 1.406(10) . ? c12 c13 1.382(11) . ? c13 c14 1.366(12) . ? c13 c18 1.513(13) . ? c14 c15 1.378(11) . ? c15 c16 1.388(10) . ? c15 c17 1.472(12) . ? c21 c26 1.391(11) . ? c21 c22 1.395(11) . ? c22 c23 1.400(11) . ? c23 c24 1.363(13) . ? c23 c28 1.489(14) . ? c24 c25 1.373(13) . ? c25 c26 1.383(12) . ? c25 c27 1.488(13) . ? 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 o2 co1 o2 114.5(3) . 2 ? o2 co1 o1 115.4(2) . . ? o2 co1 o1 105.7(2) 2 . ? o2 co1 o1 105.7(2) . 2 ? o2 co1 o1 115.4(2) 2 2 ? o1 co1 o1 99.3(3) . 2 ? c10 co2 c9 39.9(4) . . ? c10 co2 c6 40.7(4) . . ? c9 co2 c6 67.9(4) . . ? c10 co2 c4 124.8(4) . . ? c9 co2 c4 108.8(4) . . ? c6 co2 c4 160.9(5) . . ? c10 co2 c7 68.0(4) . . ? c9 co2 c7 68.2(4) . . ? c6 co2 c7 40.4(4) . . ? c4 co2 c7 157.7(5) . . ? c10 co2 c5 107.7(4) . . ? c9 co2 c5 121.6(4) . . ? c6 co2 c5 124.0(5) . . ? c4 co2 c5 40.3(4) . . ? c7 co2 c5 160.4(5) . . ? c10 co2 c1 121.9(4) . . ? c9 co2 c1 156.9(4) . . ? c6 co2 c1 107.4(4) . . ? c4 co2 c1 67.7(4) . . ? c7 co2 c1 123.9(4) . . ? c5 co2 c1 40.8(4) . . ? c10 co2 c2 156.6(5) . . ? c9 co2 c2 161.8(4) . . ? c6 co2 c2 121.0(4) . . ? c4 co2 c2 68.1(4) . . ? c7 co2 c2 107.4(4) . . ? c5 co2 c2 68.4(4) . . ? c1 co2 c2 40.2(4) . . ? c10 co2 c8 68.1(5) . . ? c9 co2 c8 41.4(4) . . ? c6 co2 c8 67.8(5) . . ? c4 co2 c8 123.2(5) . . ? c7 co2 c8 39.9(4) . . ? c5 co2 c8 158.2(5) . . ? c1 co2 c8 159.9(4) . . ? c2 co2 c8 124.1(4) . . ? c10 co2 c3 161.4(5) . . ? c9 co2 c3 125.4(4) . . ? c6 co2 c3 156.7(4) . . ? c4 co2 c3 40.5(4) . . ? c7 co2 c3 121.9(4) . . ? c5 co2 c3 68.3(4) . . ? c1 co2 c3 67.8(4) . . ? c2 co2 c3 40.6(4) . . ? c8 co2 c3 108.4(5) . . ? c11 o1 co1 125.0(4) . . ? c21 o2 co1 135.6(5) . . ? c2 c1 c5 108.9(9) . . ? c2 c1 co2 70.2(5) . . ? c5 c1 co2 69.6(5) . . ? c1 c2 c3 107.7(8) . . ? c1 c2 co2 69.6(5) . . ? c3 c2 co2 69.9(5) . . ? c4 c3 c2 107.2(9) . . ? c4 c3 co2 69.1(6) . . ? c2 c3 co2 69.5(5) . . ? c5 c4 c3 109.1(9) . . ? c5 c4 co2 70.0(6) . . ? c3 c4 co2 70.4(6) . . ? c4 c5 c1 107.0(8) . . ? c4 c5 co2 69.7(6) . . ? c1 c5 co2 69.6(5) . . ? c7 c6 c10 107.6(10) . . ? c7 c6 co2 70.0(6) . . ? c10 c6 co2 69.2(6) . . ? c8 c7 c6 108.8(9) . . ? c8 c7 co2 70.6(6) . . ? c6 c7 co2 69.6(6) . . ? c7 c8 c9 107.0(10) . . ? c7 c8 co2 69.5(6) . . ? c9 c8 co2 68.6(5) . . ? c10 c9 c8 107.6(9) . . ? c10 c9 co2 69.6(6) . . ? c8 c9 co2 70.0(5) . . ? c9 c10 c6 108.9(10) . . ? c9 c10 co2 70.5(6) . . ? c6 c10 co2 70.1(6) . . ? o1 c11 c16 121.8(6) . . ? o1 c11 c12 121.1(6) . . ? c16 c11 c12 117.1(6) . . ? c13 c12 c11 120.5(7) . . ? c14 c13 c12 121.8(7) . . ? c14 c13 c18 118.7(7) . . ? c12 c13 c18 119.3(7) . . ? c13 c14 c15 118.5(7) . . ? c14 c15 c16 120.9(7) . . ? c14 c15 c17 121.3(7) . . ? c16 c15 c17 117.7(7) . . ? c15 c16 c11 121.0(6) . . ? f11 c17 f12 107.0(9) . . ? f11 c17 f13 102.3(9) . . ? f12 c17 f13 104.1(9) . . ? f11 c17 c15 114.7(8) . . ? f12 c17 c15 114.5(8) . . ? f13 c17 c15 113.1(9) . . ? f15a c18 f14 131.2(16) . . ? f15a c18 f14a 114.4(18) . . ? f14 c18 f14a 46.6(10) . . ? f15a c18 f15 49.8(12) . . ? f14 c18 f15 112.7(14) . . ? f14a c18 f15 71.6(13) . . ? f15a c18 f16 54.4(12) . . ? f14 c18 f16 103.7(13) . . ? f14a c18 f16 134.9(12) . . ? f15 c18 f16 102.5(10) . . ? f15a c18 f16a 109.1(16) . . ? f14 c18 f16a 46.7(10) . . ? f14a c18 f16a 92.0(12) . . ? f15 c18 f16a 135.9(12) . . ? f16 c18 f16a 60.6(11) . . ? f15a c18 c13 114.2(14) . . ? f14 c18 c13 114.4(11) . . ? f14a c18 c13 113.3(11) . . ? f15 c18 c13 112.4(10) . . ? f16 c18 c13 110.1(11) . . ? f16a c18 c13 111.7(12) . . ? o2 c21 c26 122.7(8) . . ? o2 c21 c22 120.5(7) . . ? c26 c21 c22 116.7(7) . . ? c21 c22 c23 121.1(8) . . ? c24 c23 c22 120.7(9) . . ? c24 c23 c28 121.2(8) . . ? c22 c23 c28 118.1(9) . . ? c23 c24 c25 119.1(8) . . ? c24 c25 c26 120.7(8) . . ? c24 c25 c27 118.7(9) . . ? c26 c25 c27 120.6(9) . . ? c25 c26 c21 121.7(8) . . ? f25 c27 f26 109.4(11) . . ? f25 c27 f24 102.3(11) . . ? f26 c27 f24 98.1(12) . . ? f25 c27 c25 115.0(9) . . ? f26 c27 c25 115.2(9) . . ? f24 c27 c25 115.0(10) . . ? f21 c28 f22 113.6(10) . . ? f21 c28 f23 99.6(11) . . ? f22 c28 f23 99.6(10) . . ? f21 c28 c23 116.9(8) . . ? f22 c28 c23 114.9(11) . . ? f23 c28 c23 109.4(10) . . ? _diffrn_measured_fraction_theta_max 0.917 _diffrn_reflns_theta_full 28.17 _diffrn_measured_fraction_theta_full 0.917 _refine_diff_density_max 1.227 _refine_diff_density_min -0.730 _refine_diff_density_rms 0.133 #===end