data_I _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H15 Cl Cu N3 O7' _chemical_formula_weight 460.30 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' 'Cl' 'Cl' 0.1484 0.1585 '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' 'N' 'N' 0.0061 0.0033 '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 p-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.3567(11) _cell_length_b 9.2013(12) _cell_length_c 11.7229(15) _cell_angle_alpha 84.321(17) _cell_angle_beta 86.979(17) _cell_angle_gamma 81.809(17) _cell_volume 887.1(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour blue _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.723 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 468 _exptl_absorpt_coefficient_mu 1.429 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8472 _exptl_absorpt_correction_T_max 0.9192 _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 7265 _diffrn_reflns_av_R_equivalents 0.0268 _diffrn_reflns_av_sigmaI/netI 0.0461 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.75 _diffrn_reflns_theta_max 26.50 _reflns_number_total 3634 _reflns_number_gt 2941 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _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^)+(0.0633P)^2^+0.0846P] 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 3634 _refine_ls_number_parameters 257 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0560 _refine_ls_R_factor_gt 0.0436 _refine_ls_wR_factor_ref 0.1161 _refine_ls_wR_factor_gt 0.1092 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _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 O7 O -0.0209(3) 0.7941(4) 0.3501(2) 0.0692(9) Uani 1 1 d . . . O5 O 0.2193(4) 0.8514(4) 0.2571(3) 0.0735(9) Uani 1 1 d . . . O6 O -0.0214(4) 0.8946(4) 0.1608(3) 0.0807(10) Uani 1 1 d . . . O4 O 0.1008(4) 0.6543(3) 0.2080(3) 0.0686(8) Uani 1 1 d . . . H13 H 0.211(4) 0.081(4) 0.433(3) 0.049(11) Uiso 1 1 d . . . Cu1 Cu 0.22596(4) 0.41809(4) 0.35355(3) 0.03075(15) Uani 1 1 d . . . O3 O 0.1959(2) 0.5442(2) 0.48107(18) 0.0313(5) Uani 1 1 d . . . O2 O 0.0014(3) 0.3832(2) 0.39197(18) 0.0322(5) Uani 1 1 d . . . N2 N 0.2460(3) 0.3092(3) 0.2141(2) 0.0335(6) Uani 1 1 d . . . N1 N 0.4393(3) 0.4738(3) 0.2957(2) 0.0299(6) Uani 1 1 d . . . O1 O 0.3343(3) 0.2254(3) 0.4773(2) 0.0405(6) Uani 1 1 d . . . C16 C 0.0566(4) 0.5466(3) 0.5255(3) 0.0278(7) Uani 1 1 d . . . C12 C 0.4942(4) 0.4077(3) 0.1997(3) 0.0311(7) Uani 1 1 d . . . N3 N 0.3130(3) 0.0016(3) 0.5725(2) 0.0368(6) Uani 1 1 d . . . C11 C 0.3893(4) 0.3188(3) 0.1550(3) 0.0322(7) Uani 1 1 d . . . C1 C 0.5289(4) 0.5628(4) 0.3363(3) 0.0365(8) Uani 1 1 d . . . H1 H 0.4921 0.6097 0.4014 0.044 Uiso 1 1 calc R . . C7 C 0.4343(5) 0.2503(4) 0.0549(3) 0.0407(8) Uani 1 1 d . . . C4 C 0.6417(4) 0.4252(4) 0.1437(3) 0.0389(8) Uani 1 1 d . . . C2 C 0.6781(4) 0.5883(4) 0.2835(3) 0.0405(8) Uani 1 1 d . . . H2 H 0.7379 0.6527 0.3132 0.049 Uiso 1 1 calc R . . C13 C 0.2826(4) 0.1052(4) 0.4882(3) 0.0368(8) Uani 1 1 d . . . C5 C 0.6868(5) 0.3513(5) 0.0426(3) 0.0534(10) Uani 1 1 d . . . H5 H 0.7862 0.3613 0.0053 0.064 Uiso 1 1 calc R . . C10 C 0.1429(5) 0.2315(4) 0.1732(3) 0.0459(9) Uani 1 1 d . . . H10 H 0.0447 0.2234 0.2128 0.055 Uiso 1 1 calc R . . C3 C 0.7355(4) 0.5206(4) 0.1906(3) 0.0432(9) Uani 1 1 d . . . H3 H 0.8358 0.5358 0.1571 0.052 Uiso 1 1 calc R . . C9 C 0.1781(5) 0.1614(4) 0.0723(3) 0.0544(11) Uani 1 1 d . . . H9 H 0.1034 0.1085 0.0453 0.065 Uiso 1 1 calc R . . C15 C 0.4046(5) 0.0240(4) 0.6687(3) 0.0505(10) Uani 1 1 d . . . H15A H 0.4147 -0.0633 0.7213 0.076 Uiso 1 1 calc R . . H15B H 0.3497 0.1056 0.7069 0.076 Uiso 1 1 calc R . . H15C H 0.5102 0.0448 0.6419 0.076 Uiso 1 1 calc R . . C8 C 0.3188(6) 0.1707(4) 0.0152(3) 0.0551(11) Uani 1 1 d . . . H8 H 0.3414 0.1242 -0.0519 0.066 Uiso 1 1 calc R . . C6 C 0.5884(5) 0.2677(5) 0.0002(3) 0.0542(10) Uani 1 1 d . . . H6 H 0.6210 0.2206 -0.0655 0.065 Uiso 1 1 calc R . . C14 C 0.2375(6) -0.1320(4) 0.5807(4) 0.0647(12) Uani 1 1 d . . . H14A H 0.2740 -0.1946 0.6474 0.097 Uiso 1 1 calc R . . H14B H 0.2666 -0.1829 0.5134 0.097 Uiso 1 1 calc R . . H14C H 0.1221 -0.1068 0.5868 0.097 Uiso 1 1 calc R . . Cl1 Cl 0.06992(10) 0.80029(10) 0.24403(7) 0.0414(2) 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 O7 0.0588(18) 0.094(2) 0.0460(17) -0.0035(16) 0.0150(14) 0.0124(16) O5 0.0589(19) 0.089(2) 0.082(2) -0.0121(19) -0.0032(16) -0.0363(17) O6 0.091(2) 0.083(2) 0.067(2) 0.0226(18) -0.0300(18) -0.0171(19) O4 0.080(2) 0.0595(18) 0.069(2) -0.0231(16) 0.0115(16) -0.0146(16) Cu1 0.0300(2) 0.0344(2) 0.0292(2) -0.00890(16) 0.00636(16) -0.00795(16) O3 0.0266(11) 0.0365(12) 0.0326(12) -0.0093(10) 0.0047(9) -0.0088(9) O2 0.0313(11) 0.0343(12) 0.0339(12) -0.0126(10) 0.0066(9) -0.0109(9) N2 0.0385(15) 0.0332(15) 0.0296(14) -0.0039(12) 0.0027(12) -0.0087(12) N1 0.0318(14) 0.0288(14) 0.0283(14) -0.0024(11) 0.0026(11) -0.0031(11) O1 0.0462(14) 0.0332(13) 0.0414(14) 0.0000(11) 0.0021(11) -0.0063(11) C16 0.0306(16) 0.0251(16) 0.0281(16) -0.0013(13) -0.0022(13) -0.0062(13) C12 0.0336(17) 0.0292(16) 0.0287(16) 0.0015(13) 0.0010(13) -0.0014(13) N3 0.0395(16) 0.0300(15) 0.0401(16) -0.0035(12) 0.0017(13) -0.0030(12) C11 0.0396(18) 0.0322(17) 0.0239(16) -0.0010(13) 0.0019(13) -0.0039(14) C1 0.0368(18) 0.0377(19) 0.0358(19) -0.0061(15) -0.0007(14) -0.0066(15) C7 0.057(2) 0.0362(19) 0.0283(17) -0.0030(15) 0.0056(15) -0.0062(16) C4 0.0335(18) 0.046(2) 0.0348(18) -0.0001(15) 0.0041(14) -0.0016(15) C2 0.0364(19) 0.040(2) 0.047(2) 0.0005(16) -0.0070(16) -0.0134(15) C13 0.0350(18) 0.036(2) 0.039(2) -0.0065(15) 0.0021(15) -0.0026(15) C5 0.045(2) 0.072(3) 0.040(2) -0.008(2) 0.0128(17) -0.002(2) C10 0.054(2) 0.050(2) 0.038(2) -0.0064(17) 0.0009(17) -0.0205(18) C3 0.0299(18) 0.054(2) 0.044(2) 0.0046(17) 0.0019(15) -0.0071(16) C9 0.080(3) 0.054(2) 0.037(2) -0.0088(18) -0.001(2) -0.033(2) C15 0.058(2) 0.044(2) 0.045(2) -0.0036(18) -0.0031(18) 0.0073(18) C8 0.088(3) 0.050(2) 0.032(2) -0.0140(18) 0.006(2) -0.020(2) C6 0.065(3) 0.060(3) 0.037(2) -0.0132(19) 0.0163(19) -0.004(2) C14 0.076(3) 0.043(2) 0.077(3) 0.004(2) 0.000(2) -0.022(2) Cl1 0.0414(5) 0.0474(5) 0.0356(5) -0.0023(4) 0.0024(4) -0.0097(4) _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 O7 Cl1 1.422(3) . ? O5 Cl1 1.416(3) . ? O6 Cl1 1.418(3) . ? O4 Cl1 1.433(3) . ? Cu1 O3 1.966(2) . ? Cu1 O2 1.970(2) . ? Cu1 N2 1.988(3) . ? Cu1 N1 1.991(3) . ? Cu1 O1 2.289(2) . ? O3 C16 1.248(4) . ? O2 C16 1.254(4) 2_566 ? N2 C10 1.330(4) . ? N2 C11 1.362(4) . ? N1 C1 1.323(4) . ? N1 C12 1.359(4) . ? O1 C13 1.236(4) . ? C16 O2 1.254(4) 2_566 ? C16 C16 1.543(6) 2_566 ? C12 C4 1.388(4) . ? C12 C11 1.431(4) . ? N3 C13 1.311(4) . ? N3 C15 1.443(5) . ? N3 C14 1.453(4) . ? C11 C7 1.396(4) . ? C1 C2 1.402(4) . ? C1 H1 0.9300 . ? C7 C8 1.414(5) . ? C7 C6 1.431(5) . ? C4 C3 1.422(5) . ? C4 C5 1.431(5) . ? C2 C3 1.341(5) . ? C2 H2 0.9300 . ? C13 H13 0.96(4) . ? C5 C6 1.347(5) . ? C5 H5 0.9300 . ? C10 C9 1.401(5) . ? C10 H10 0.9300 . ? C3 H3 0.9300 . ? C9 C8 1.331(6) . ? C9 H9 0.9300 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C8 H8 0.9300 . ? C6 H6 0.9300 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? 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 O3 Cu1 O2 85.20(9) . . ? O3 Cu1 N2 173.88(10) . . ? O2 Cu1 N2 94.33(10) . . ? O3 Cu1 N1 96.51(10) . . ? O2 Cu1 N1 171.53(10) . . ? N2 Cu1 N1 83.08(11) . . ? O3 Cu1 O1 89.32(9) . . ? O2 Cu1 O1 93.71(9) . . ? N2 Cu1 O1 96.79(10) . . ? N1 Cu1 O1 94.61(9) . . ? C16 O3 Cu1 110.73(19) . . ? C16 O2 Cu1 110.83(18) 2_566 . ? C10 N2 C11 118.0(3) . . ? C10 N2 Cu1 129.9(2) . . ? C11 N2 Cu1 112.2(2) . . ? C1 N1 C12 118.4(3) . . ? C1 N1 Cu1 129.7(2) . . ? C12 N1 Cu1 111.9(2) . . ? C13 O1 Cu1 122.3(2) . . ? O3 C16 O2 126.8(3) . 2_566 ? O3 C16 C16 117.0(3) . 2_566 ? O2 C16 C16 116.2(3) 2_566 2_566 ? N1 C12 C4 123.5(3) . . ? N1 C12 C11 116.5(3) . . ? C4 C12 C11 119.9(3) . . ? C13 N3 C15 121.3(3) . . ? C13 N3 C14 121.3(3) . . ? C15 N3 C14 116.9(3) . . ? N2 C11 C7 123.5(3) . . ? N2 C11 C12 116.1(3) . . ? C7 C11 C12 120.3(3) . . ? N1 C1 C2 121.5(3) . . ? N1 C1 H1 119.3 . . ? C2 C1 H1 119.3 . . ? C11 C7 C8 115.8(3) . . ? C11 C7 C6 118.6(3) . . ? C8 C7 C6 125.6(3) . . ? C12 C4 C3 116.4(3) . . ? C12 C4 C5 118.8(3) . . ? C3 C4 C5 124.7(3) . . ? C3 C2 C1 120.6(3) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? O1 C13 N3 125.8(3) . . ? O1 C13 H13 121(2) . . ? N3 C13 H13 113(2) . . ? C6 C5 C4 121.5(3) . . ? C6 C5 H5 119.3 . . ? C4 C5 H5 119.3 . . ? N2 C10 C9 121.9(3) . . ? N2 C10 H10 119.1 . . ? C9 C10 H10 119.1 . . ? C2 C3 C4 119.5(3) . . ? C2 C3 H3 120.2 . . ? C4 C3 H3 120.2 . . ? C8 C9 C10 119.8(4) . . ? C8 C9 H9 120.1 . . ? C10 C9 H9 120.1 . . ? N3 C15 H15A 109.5 . . ? N3 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? N3 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C9 C8 C7 121.0(3) . . ? C9 C8 H8 119.5 . . ? C7 C8 H8 119.5 . . ? C5 C6 C7 120.9(3) . . ? C5 C6 H6 119.6 . . ? C7 C6 H6 119.6 . . ? N3 C14 H14A 109.5 . . ? N3 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? N3 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? O5 Cl1 O6 110.2(2) . . ? O5 Cl1 O7 110.7(2) . . ? O6 Cl1 O7 109.4(2) . . ? O5 Cl1 O4 109.1(2) . . ? O6 Cl1 O4 109.4(2) . . ? O7 Cl1 O4 108.0(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 Cu1 O3 C16 -0.6(2) . . . . ? N2 Cu1 O3 C16 85.2(9) . . . . ? N1 Cu1 O3 C16 171.0(2) . . . . ? O1 Cu1 O3 C16 -94.4(2) . . . . ? O3 Cu1 O2 C16 0.5(2) . . . 2_566 ? N2 Cu1 O2 C16 -173.4(2) . . . 2_566 ? N1 Cu1 O2 C16 -101.6(6) . . . 2_566 ? O1 Cu1 O2 C16 89.5(2) . . . 2_566 ? O3 Cu1 N2 C10 -90.6(9) . . . . ? O2 Cu1 N2 C10 -5.3(3) . . . . ? N1 Cu1 N2 C10 -177.2(3) . . . . ? O1 Cu1 N2 C10 89.0(3) . . . . ? O3 Cu1 N2 C11 89.7(9) . . . . ? O2 Cu1 N2 C11 175.0(2) . . . . ? N1 Cu1 N2 C11 3.1(2) . . . . ? O1 Cu1 N2 C11 -90.7(2) . . . . ? O3 Cu1 N1 C1 2.4(3) . . . . ? O2 Cu1 N1 C1 103.6(7) . . . . ? N2 Cu1 N1 C1 176.2(3) . . . . ? O1 Cu1 N1 C1 -87.5(3) . . . . ? O3 Cu1 N1 C12 -177.2(2) . . . . ? O2 Cu1 N1 C12 -76.0(7) . . . . ? N2 Cu1 N1 C12 -3.4(2) . . . . ? O1 Cu1 N1 C12 92.9(2) . . . . ? O3 Cu1 O1 C13 126.3(3) . . . . ? O2 Cu1 O1 C13 41.1(3) . . . . ? N2 Cu1 O1 C13 -53.7(3) . . . . ? N1 Cu1 O1 C13 -137.2(3) . . . . ? Cu1 O3 C16 O2 -179.7(3) . . . 2_566 ? Cu1 O3 C16 C16 0.7(4) . . . 2_566 ? C1 N1 C12 C4 1.9(5) . . . . ? Cu1 N1 C12 C4 -178.5(3) . . . . ? C1 N1 C12 C11 -176.6(3) . . . . ? Cu1 N1 C12 C11 3.0(3) . . . . ? C10 N2 C11 C7 -0.7(5) . . . . ? Cu1 N2 C11 C7 179.0(3) . . . . ? C10 N2 C11 C12 177.9(3) . . . . ? Cu1 N2 C11 C12 -2.4(3) . . . . ? N1 C12 C11 N2 -0.5(4) . . . . ? C4 C12 C11 N2 -179.0(3) . . . . ? N1 C12 C11 C7 178.2(3) . . . . ? C4 C12 C11 C7 -0.3(5) . . . . ? C12 N1 C1 C2 -0.7(5) . . . . ? Cu1 N1 C1 C2 179.7(2) . . . . ? N2 C11 C7 C8 1.4(5) . . . . ? C12 C11 C7 C8 -177.2(3) . . . . ? N2 C11 C7 C6 -179.8(3) . . . . ? C12 C11 C7 C6 1.6(5) . . . . ? N1 C12 C4 C3 -1.2(5) . . . . ? C11 C12 C4 C3 177.2(3) . . . . ? N1 C12 C4 C5 -179.4(3) . . . . ? C11 C12 C4 C5 -1.0(5) . . . . ? N1 C1 C2 C3 -1.0(5) . . . . ? Cu1 O1 C13 N3 -164.6(2) . . . . ? C15 N3 C13 O1 4.7(5) . . . . ? C14 N3 C13 O1 176.0(4) . . . . ? C12 C4 C5 C6 1.0(6) . . . . ? C3 C4 C5 C6 -177.0(4) . . . . ? C11 N2 C10 C9 -0.3(5) . . . . ? Cu1 N2 C10 C9 180.0(3) . . . . ? C1 C2 C3 C4 1.7(5) . . . . ? C12 C4 C3 C2 -0.6(5) . . . . ? C5 C4 C3 C2 177.5(3) . . . . ? N2 C10 C9 C8 0.6(6) . . . . ? C10 C9 C8 C7 0.2(6) . . . . ? C11 C7 C8 C9 -1.1(6) . . . . ? C6 C7 C8 C9 -179.8(4) . . . . ? C4 C5 C6 C7 0.2(6) . . . . ? C11 C7 C6 C5 -1.6(6) . . . . ? C8 C7 C6 C5 177.1(4) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.414 _refine_diff_density_min -0.339 _refine_diff_density_rms 0.075