data_Compound3 _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 'c72 h40 cu f20 o4 p2' _chemical_formula_weight 1474.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'c' 'c' 0.0033 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' 'f' 'f' 0.0171 0.0103 'international tables vol c tables 4.2.6.8 and 6.1.1.4' 'p' 'p' 0.1023 0.0942 'international tables vol c tables 4.2.6.8 and 6.1.1.4' 'cu' 'cu' 0.3201 1.2651 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_h-m P2(1)/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 12.0060(12) _cell_length_b 18.7195(18) _cell_length_c 14.9767(15) _cell_angle_alpha 90.00 _cell_angle_beta 108.055(2) _cell_angle_gamma 90.00 _cell_volume 3200.2(5) _cell_formula_units_z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2992 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 21.58 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.530 _exptl_crystal_density_method 'not measured' _exptl_crystal_f_000 1486 _exptl_absorpt_coefficient_mu 0.501 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_t_min 0.825 _exptl_absorpt_correction_t_max 1.000 _exptl_absorpt_process_details SADABS _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15445 _diffrn_reflns_av_r_equivalents 0.0617 _diffrn_reflns_av_sigmai/neti 0.0764 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 24.00 _reflns_number_total 5015 _reflns_number_gt 2933 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0440p)^2^+0.0000P] 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 5015 _refine_ls_number_parameters 448 _refine_ls_number_restraints 0 _refine_ls_r_factor_all 0.1060 _refine_ls_r_factor_gt 0.0520 _refine_ls_wr_factor_ref 0.1143 _refine_ls_wr_factor_gt 0.0963 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_s_all 1.001 _refine_ls_shift/su_max 0.001 _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 cu1 cu 1.0000 0.0000 1.0000 0.0474(2) Uani 1 2 d S . . o1 o 1.0686(3) 0.04136(17) 1.12137(18) 0.0730(9) Uani 1 1 d . . . o2 o 1.1477(2) -0.00363(15) 0.97471(17) 0.0618(8) Uani 1 1 d . . . f1 f 1.0680(3) 0.15055(14) 0.99740(19) 0.0948(9) Uani 1 1 d . . . f2 f 1.2434(3) 0.24401(14) 1.0343(2) 0.1146(11) Uani 1 1 d . . . f3 f 1.4217(3) 0.23810(17) 1.1983(2) 0.1206(11) Uani 1 1 d . . . f4 f 1.4223(3) 0.13177(18) 1.3214(2) 0.1235(12) Uani 1 1 d . . . f5 f 1.2532(3) 0.03389(16) 1.28275(17) 0.1015(10) Uani 1 1 d . . . f6 f 1.3440(2) 0.07361(13) 0.98309(17) 0.0767(8) Uani 1 1 d . . . f7 f 1.5501(2) 0.04328(16) 1.10978(19) 0.0942(9) Uani 1 1 d . . . f8 f 1.5713(3) -0.06752(19) 1.2302(2) 0.1205(12) Uani 1 1 d . . . f9 f 1.3764(3) -0.14236(17) 1.2293(2) 0.1168(11) Uani 1 1 d . . . f10 f 1.1689(3) -0.11322(14) 1.10305(19) 0.0934(9) Uani 1 1 d . . . c1 c 1.1511(4) 0.0895(2) 1.1388(3) 0.0548(11) Uani 1 1 d . . . c2 c 1.1550(4) 0.1454(2) 1.0795(3) 0.0611(12) Uani 1 1 d . . . c3 c 1.2449(5) 0.1930(2) 1.0974(4) 0.0667(13) Uani 1 1 d . . . c4 c 1.3348(5) 0.1888(3) 1.1795(4) 0.0754(15) Uani 1 1 d . . . c5 c 1.3338(4) 0.1364(3) 1.2413(3) 0.0732(14) Uani 1 1 d . . . c6 c 1.2455(4) 0.0875(3) 1.2209(3) 0.0638(13) Uani 1 1 d . . . c7 c 1.2475(4) -0.0191(2) 1.0363(3) 0.0541(11) Uani 1 1 d . . . c8 c 1.3510(4) 0.0182(2) 1.0427(3) 0.0546(11) Uani 1 1 d . . . c9 c 1.4555(4) 0.0039(3) 1.1071(3) 0.0627(12) Uani 1 1 d . . . c10 c 1.4660(5) -0.0507(3) 1.1689(3) 0.0720(14) Uani 1 1 d . . . c11 c 1.3683(5) -0.0882(3) 1.1675(3) 0.0742(14) Uani 1 1 d . . . c12 c 1.2635(4) -0.0741(2) 1.1021(3) 0.0596(12) Uani 1 1 d . . . p1 p 0.82559(10) 0.38062(5) 1.00566(7) 0.0477(3) Uani 1 1 d . . . c13 c 0.7533(4) 0.4649(2) 0.9938(3) 0.0526(11) Uani 1 1 d . . . c14 c 0.6361(5) 0.4702(3) 0.9466(3) 0.0742(14) Uani 1 1 d . . . h14a h 0.5934 0.4294 0.9218 0.089 Uiso 1 1 calc R . . c15 c 0.5809(5) 0.5356(4) 0.9358(4) 0.0926(17) Uani 1 1 d . . . h15a h 0.5015 0.5388 0.9029 0.111 Uiso 1 1 calc R . . c16 c 0.6416(7) 0.5954(3) 0.9725(4) 0.094(2) Uani 1 1 d . . . h16a h 0.6036 0.6393 0.9652 0.113 Uiso 1 1 calc R . . c17 c 0.7587(6) 0.5911(3) 1.0205(4) 0.0908(17) Uani 1 1 d . . . h17a h 0.8003 0.6319 1.0466 0.109 Uiso 1 1 calc R . . c18 c 0.8146(5) 0.5262(2) 1.0300(3) 0.0698(14) Uani 1 1 d . . . h18a h 0.8946 0.5235 1.0611 0.084 Uiso 1 1 calc R . . c19 c 0.9502(4) 0.3827(2) 1.1091(3) 0.0479(10) Uani 1 1 d . . . c20 c 1.0565(4) 0.3547(2) 1.1090(3) 0.0678(13) Uani 1 1 d . . . h20a h 1.0635 0.3337 1.0548 0.081 Uiso 1 1 calc R . . c21 c 1.1515(4) 0.3576(3) 1.1879(3) 0.0854(16) Uani 1 1 d . . . h21a h 1.2233 0.3399 1.1865 0.102 Uiso 1 1 calc R . . c22 c 1.1413(5) 0.3866(3) 1.2696(3) 0.0762(15) Uani 1 1 d . . . h22a h 1.2054 0.3874 1.3239 0.091 Uiso 1 1 calc R . . c23 c 1.0375(5) 0.4139(2) 1.2702(3) 0.0671(13) Uani 1 1 d . . . h23a h 1.0313 0.4341 1.3251 0.081 Uiso 1 1 calc R . . c24 c 0.9407(4) 0.4126(2) 1.1916(3) 0.0558(11) Uani 1 1 d . . . h24a h 0.8698 0.4315 1.1934 0.067 Uiso 1 1 calc R . . c25 c 0.8694(4) 0.3631(2) 0.9037(3) 0.0487(10) Uani 1 1 d . . . c26 c 0.8637(4) 0.4151(2) 0.8374(3) 0.0677(13) Uani 1 1 d . . . h26a h 0.8348 0.4602 0.8442 0.081 Uiso 1 1 calc R . . c27 c 0.9008(5) 0.4006(3) 0.7610(3) 0.0862(17) Uani 1 1 d . . . h27a h 0.8976 0.4358 0.7164 0.103 Uiso 1 1 calc R . . c28 c 0.9424(5) 0.3343(3) 0.7512(4) 0.0946(19) Uani 1 1 d . . . h28a h 0.9670 0.3243 0.6994 0.113 Uiso 1 1 calc R . . c29 c 0.9483(4) 0.2820(3) 0.8165(4) 0.0815(15) Uani 1 1 d . . . h29a h 0.9782 0.2372 0.8096 0.098 Uiso 1 1 calc R . . c30 c 0.9104(4) 0.2956(2) 0.8916(3) 0.0658(13) Uani 1 1 d . . . h30a h 0.9119 0.2596 0.9348 0.079 Uiso 1 1 calc R . . c31 c 0.7269(3) 0.3116(2) 1.0150(3) 0.0486(10) Uani 1 1 d . . . c32 c 0.7249(4) 0.2881(3) 1.1014(3) 0.0774(15) Uani 1 1 d . . . h32a h 0.7779 0.3064 1.1557 0.093 Uiso 1 1 calc R . . c33 c 0.6445(5) 0.2372(3) 1.1078(4) 0.0999(19) Uani 1 1 d . . . h33a h 0.6435 0.2214 1.1664 0.120 Uiso 1 1 calc R . . c34 c 0.5670(5) 0.2104(3) 1.0288(5) 0.0911(17) Uani 1 1 d . . . h34a h 0.5133 0.1760 1.0336 0.109 Uiso 1 1 calc R . . c35 c 0.5666(4) 0.2331(3) 0.9423(4) 0.0783(15) Uani 1 1 d . . . h35a h 0.5125 0.2150 0.8884 0.094 Uiso 1 1 calc R . . c36 c 0.6479(4) 0.2834(2) 0.9360(3) 0.0654(13) Uani 1 1 d . . . h36a h 0.6491 0.2984 0.8771 0.078 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 cu1 0.0477(5) 0.0495(4) 0.0428(4) 0.0014(3) 0.0110(3) -0.0089(4) o1 0.070(2) 0.097(2) 0.0527(18) -0.0188(17) 0.0207(16) -0.041(2) o2 0.0496(18) 0.091(2) 0.0428(16) 0.0045(16) 0.0120(14) 0.0023(18) f1 0.091(2) 0.083(2) 0.086(2) 0.0094(16) -0.0082(18) 0.0029(17) f2 0.146(3) 0.0590(18) 0.130(3) 0.0197(18) 0.030(2) -0.0195(19) f3 0.107(2) 0.116(2) 0.133(3) -0.022(2) 0.030(2) -0.068(2) f4 0.090(2) 0.164(3) 0.084(2) -0.001(2) -0.0194(19) -0.043(2) f5 0.124(3) 0.116(2) 0.0554(17) 0.0096(16) 0.0154(17) -0.044(2) f6 0.0729(19) 0.0835(18) 0.0765(17) 0.0197(15) 0.0272(15) -0.0033(15) f7 0.0543(17) 0.133(2) 0.094(2) -0.0060(18) 0.0211(15) -0.0189(19) f8 0.072(2) 0.196(4) 0.081(2) 0.028(2) 0.0063(17) 0.042(2) f9 0.130(3) 0.114(2) 0.109(2) 0.059(2) 0.040(2) 0.037(2) f10 0.091(2) 0.083(2) 0.108(2) 0.0167(16) 0.0345(18) -0.0179(18) c1 0.053(3) 0.061(3) 0.053(3) -0.017(2) 0.020(3) -0.009(3) c2 0.057(3) 0.056(3) 0.061(3) -0.003(3) 0.006(3) 0.005(3) c3 0.080(4) 0.040(3) 0.082(4) 0.001(3) 0.027(3) -0.005(3) c4 0.066(4) 0.070(4) 0.089(4) -0.021(3) 0.022(3) -0.031(3) c5 0.060(3) 0.089(4) 0.058(3) -0.011(3) 0.001(3) -0.014(3) c6 0.072(4) 0.070(3) 0.050(3) -0.007(3) 0.019(3) -0.019(3) c7 0.056(3) 0.065(3) 0.041(3) 0.004(2) 0.016(2) 0.007(3) c8 0.050(3) 0.063(3) 0.053(3) 0.004(2) 0.018(2) 0.001(3) c9 0.046(3) 0.086(4) 0.061(3) -0.007(3) 0.023(3) -0.006(3) c10 0.050(3) 0.106(4) 0.056(3) 0.009(3) 0.009(3) 0.021(3) c11 0.091(4) 0.073(4) 0.060(3) 0.022(3) 0.026(3) 0.022(3) c12 0.051(3) 0.065(3) 0.062(3) 0.005(3) 0.016(3) -0.006(3) p1 0.0513(7) 0.0459(6) 0.0463(6) 0.0014(5) 0.0157(6) -0.0009(6) c13 0.060(3) 0.046(3) 0.057(3) 0.007(2) 0.025(2) 0.005(3) c14 0.073(4) 0.062(3) 0.086(4) 0.008(3) 0.022(3) 0.008(3) c15 0.084(4) 0.089(4) 0.109(4) 0.039(4) 0.036(4) 0.035(4) c16 0.136(6) 0.056(4) 0.115(5) 0.033(3) 0.076(5) 0.036(4) c17 0.113(5) 0.050(4) 0.117(5) 0.015(3) 0.047(4) 0.008(4) c18 0.084(4) 0.041(3) 0.087(4) 0.011(3) 0.031(3) 0.005(3) c19 0.054(3) 0.045(2) 0.045(3) -0.001(2) 0.016(2) -0.002(2) c20 0.053(3) 0.094(4) 0.053(3) -0.019(3) 0.011(3) 0.003(3) c21 0.061(3) 0.111(4) 0.075(4) -0.023(3) 0.008(3) 0.015(3) c22 0.074(4) 0.088(4) 0.051(3) -0.011(3) -0.002(3) -0.004(3) c23 0.095(4) 0.059(3) 0.045(3) -0.009(2) 0.019(3) -0.005(3) c24 0.068(3) 0.053(3) 0.050(3) -0.005(2) 0.023(3) 0.003(2) c25 0.053(3) 0.050(3) 0.041(2) -0.004(2) 0.012(2) -0.006(2) c26 0.092(4) 0.056(3) 0.059(3) -0.005(2) 0.029(3) -0.016(3) c27 0.136(5) 0.075(4) 0.060(3) -0.007(3) 0.048(3) -0.037(4) c28 0.122(5) 0.104(5) 0.077(4) -0.039(4) 0.059(4) -0.038(4) c29 0.090(4) 0.084(4) 0.075(4) -0.028(3) 0.033(3) -0.003(3) c30 0.080(4) 0.061(3) 0.056(3) -0.011(2) 0.021(3) -0.001(3) c31 0.046(3) 0.045(2) 0.052(3) 0.003(2) 0.011(2) 0.000(2) c32 0.072(4) 0.089(4) 0.066(3) 0.011(3) 0.014(3) -0.020(3) c33 0.102(5) 0.114(5) 0.082(4) 0.021(3) 0.026(4) -0.043(4) c34 0.087(4) 0.072(4) 0.116(5) 0.009(4) 0.034(4) -0.030(3) c35 0.069(4) 0.066(3) 0.089(4) -0.012(3) 0.010(3) -0.015(3) c36 0.067(3) 0.059(3) 0.064(3) 0.005(2) 0.013(3) -0.009(3) _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 p1 c13 1.783(4) . ? p1 c31 1.787(4) . ? p1 c19 1.790(4) . ? p1 c25 1.793(4) . ? cu1 o1 1.912(3) 3_757 ? cu1 o1 1.912(3) . ? cu1 o2 1.926(3) 3_757 ? cu1 o2 1.926(3) . ? o1 c1 1.305(5) . ? o2 c7 1.298(5) . ? f1 c2 1.348(5) . ? f2 c3 1.339(5) . ? f3 c4 1.356(5) . ? f4 c5 1.336(5) . ? f5 c6 1.350(5) . ? f6 c8 1.355(4) . ? f7 c9 1.345(5) . ? f8 c10 1.349(5) . ? f9 c11 1.356(5) . ? f10 c12 1.356(5) . ? c1 c2 1.381(6) . ? c1 c6 1.390(6) . ? c2 c3 1.361(6) . ? c3 c4 1.364(6) . ? c4 c5 1.351(6) . ? c5 c6 1.361(6) . ? c7 c12 1.396(5) . ? c7 c8 1.403(6) . ? c8 c9 1.350(6) . ? c9 c10 1.358(6) . ? c10 c11 1.361(6) . ? c11 c12 1.360(6) . ? c13 c14 1.369(6) . ? c13 c18 1.380(5) . ? c14 c15 1.377(6) . ? c15 c16 1.355(7) . ? c16 c17 1.370(7) . ? c17 c18 1.373(6) . ? c19 c20 1.380(5) . ? c19 c24 1.393(5) . ? c20 c21 1.366(6) . ? c21 c22 1.379(6) . ? c22 c23 1.349(6) . ? c23 c24 1.374(6) . ? c25 c26 1.378(5) . ? c25 c30 1.389(5) . ? c26 c27 1.378(6) . ? c27 c28 1.363(7) . ? c28 c29 1.370(7) . ? c29 c30 1.361(6) . ? c31 c36 1.372(5) . ? c31 c32 1.374(5) . ? c32 c33 1.380(6) . ? c33 c34 1.356(6) . ? c34 c35 1.361(6) . ? c35 c36 1.380(6) . ? 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 c13 p1 c31 109.4(2) . . ? c13 p1 c19 108.5(2) . . ? c31 p1 c19 110.16(18) . . ? c13 p1 c25 109.85(19) . . ? c31 p1 c25 108.12(19) . . ? c19 p1 c25 110.74(19) . . ? o1 cu1 o1 180.000(1) 3_757 . ? o1 cu1 o2 92.83(12) 3_757 3_757 ? o1 cu1 o2 87.17(12) . 3_757 ? o1 cu1 o2 87.17(12) 3_757 . ? o1 cu1 o2 92.83(12) . . ? o2 cu1 o2 180.000(1) 3_757 . ? c1 o1 cu1 123.2(3) . . ? c7 o2 cu1 124.8(2) . . ? o1 c1 c2 124.7(4) . . ? o1 c1 c6 121.2(4) . . ? c2 c1 c6 114.1(4) . . ? f1 c2 c3 118.4(5) . . ? f1 c2 c1 118.0(4) . . ? c3 c2 c1 123.5(5) . . ? f2 c3 c2 119.5(5) . . ? f2 c3 c4 120.8(5) . . ? c2 c3 c4 119.8(5) . . ? c5 c4 f3 121.5(5) . . ? c5 c4 c3 119.2(5) . . ? f3 c4 c3 119.4(5) . . ? f4 c5 c4 119.2(5) . . ? f4 c5 c6 120.4(5) . . ? c4 c5 c6 120.4(5) . . ? f5 c6 c5 117.5(4) . . ? f5 c6 c1 119.4(4) . . ? c5 c6 c1 123.0(5) . . ? o2 c7 c12 124.1(4) . . ? o2 c7 c8 122.7(4) . . ? c12 c7 c8 113.1(4) . . ? c9 c8 f6 118.4(4) . . ? c9 c8 c7 123.9(4) . . ? f6 c8 c7 117.6(4) . . ? f7 c9 c8 120.1(5) . . ? f7 c9 c10 119.5(5) . . ? c8 c9 c10 120.4(5) . . ? f8 c10 c9 120.6(5) . . ? f8 c10 c11 120.7(5) . . ? c9 c10 c11 118.6(5) . . ? f9 c11 c12 119.5(5) . . ? f9 c11 c10 119.7(5) . . ? c12 c11 c10 120.7(5) . . ? f10 c12 c11 118.6(4) . . ? f10 c12 c7 118.2(4) . . ? c11 c12 c7 123.1(5) . . ? c14 c13 c18 118.7(4) . . ? c14 c13 p1 120.4(4) . . ? c18 c13 p1 120.9(4) . . ? c13 c14 c15 120.3(5) . . ? c16 c15 c14 120.5(6) . . ? c15 c16 c17 120.0(6) . . ? c16 c17 c18 119.7(6) . . ? c17 c18 c13 120.7(5) . . ? c20 c19 c24 119.0(4) . . ? c20 c19 p1 121.1(3) . . ? c24 c19 p1 120.0(3) . . ? c21 c20 c19 120.6(4) . . ? c20 c21 c22 120.2(5) . . ? c23 c22 c21 119.4(5) . . ? c22 c23 c24 121.7(4) . . ? c23 c24 c19 119.1(4) . . ? c26 c25 c30 119.3(4) . . ? c26 c25 p1 121.5(3) . . ? c30 c25 p1 119.1(3) . . ? c27 c26 c25 120.2(4) . . ? c28 c27 c26 119.6(5) . . ? c27 c28 c29 120.9(5) . . ? c30 c29 c28 120.0(5) . . ? c29 c30 c25 120.0(4) . . ? c36 c31 c32 118.6(4) . . ? c36 c31 p1 120.6(3) . . ? c32 c31 p1 120.7(3) . . ? c31 c32 c33 120.3(5) . . ? c34 c33 c32 120.0(5) . . ? c33 c34 c35 120.9(5) . . ? c34 c35 c36 119.0(5) . . ? c31 c36 c35 121.2(4) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 24.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.216 _refine_diff_density_min -0.282 _refine_diff_density_rms 0.048 #===end