data_d5n4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H34 N2 O4, C24 H36 O2' _chemical_formula_sum 'C52 H70 N2 O6' _chemical_formula_weight 819.10 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' '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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.1677(15) _cell_length_b 14.211(3) _cell_length_c 20.027(4) _cell_angle_alpha 87.000(6) _cell_angle_beta 88.742(5) _cell_angle_gamma 86.499(6) _cell_volume 2316.6(8) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9292 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 25.0 _exptl_crystal_description plates _exptl_crystal_colour red _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.174 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 888 _exptl_absorpt_coefficient_mu 0.076 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku AFC-12 with Saturn 724+ CCD' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9289 _diffrn_reflns_av_R_equivalents 0.0635 _diffrn_reflns_av_sigmaI/netI 0.1723 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7054 _reflns_number_gt 2924 _reflns_threshold_expression >2sigma(I) _publ_section_references ; Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97. (1999) J. Appl. Cryst. 32, 115-119. Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838. An Integrated System of Windows Programs for the Solution, Refinement and Analysis of Single Crystal X-ray Diffraction Data. Otwinowski, Z. and Minor, W. (1997). Methods in Enzymology, 276, Macromolecular Crystallography, part A, 307-326, C. W. Carter, Jr. and R. M. Sweets, Eds., Academic Press. Sheldrick, G. M. (2008). SHELXL-97. Acat Cryst., A64, 112-122. Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands. ; _publ_section_acknowledgements ; The data were collected using instrumentation purchased with funds provided by the National Science Foundation Grant No. 0741973. ; _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution ; SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. ; _computing_structure_refinement 'XL SHELXTL/PC, Siemens Analytical' _computing_molecular_graphics 'XP SHELXTL/PC, Siemens Analytical' _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. Repeated data sets always resulted in a dramatic drop off in data quality with exposure time, presumably due to radiation damage to the crystal. By visual inspection, the data crystal did not appear to be damaged, nor did it move during data collection. As a result, only a portion of the data collected was usable, which lead to a less than complete data set. In this instance, only 86.5% out the data was collected. In addition to the partiallity of the data, The side methyl hexyl side chains on the diimide were disordered. The orientation of the methyl group and the conformation of part or all of the hexyl groups were involved in the disorder. The disorder was modelled by assigning the variable x to the site occupancy factors of one orientation and (1-x) to the site occupancy factors of the alternate orientation. A common isotropic displacement parameter was refined for equivalent atoms in these groups allowing the Uiso to increase as the atoms moved away from the molecular center. The geometry of the disordered groups was restrained to be equivalent throughout the refinement. All atoms were refined anisotropically while their displacement parameters were restrained to be approximately isotropic. ; _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^)+(0.0200P)^2^] 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 7054 _refine_ls_number_parameters 627 _refine_ls_number_restraints 668 _refine_ls_R_factor_all 0.2442 _refine_ls_R_factor_gt 0.1347 _refine_ls_wR_factor_ref 0.2850 _refine_ls_wR_factor_gt 0.2653 _refine_ls_goodness_of_fit_ref 1.701 _refine_ls_restrained_S_all 1.670 _refine_ls_shift/su_max 0.087 _refine_ls_shift/su_mean 0.005 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 O1A O 0.8481(5) 0.4504(4) 0.6333(2) 0.0252(13) Uani 1 1 d U . . C1A C 0.9944(8) 0.4925(5) 0.5354(3) 0.021(2) Uani 1 1 d U . . C2A C 0.8443(8) 0.4643(5) 0.5658(4) 0.0175(18) Uani 1 1 d U . . C3A C 0.7143(8) 0.4476(5) 0.5266(3) 0.0186(18) Uani 1 1 d U . . H3A H 0.6159 0.4263 0.5467 0.022 Uiso 1 1 calc R . . C4A C 0.7262(8) 0.4620(5) 0.4573(4) 0.0219(19) Uani 1 1 d U . . H4A H 0.6339 0.4522 0.4311 0.026 Uiso 1 1 calc R . . C5A C 0.8694(8) 0.4903(5) 0.4254(4) 0.0201(19) Uani 1 1 d U . . H5AA H 0.8756 0.4980 0.3781 0.024 Uiso 1 1 calc R . . C6A C 0.6969(8) 0.4312(6) 0.6668(4) 0.030(2) Uani 1 1 d U . . H6A1 H 0.6588 0.3704 0.6530 0.036 Uiso 1 1 calc R . . H6A2 H 0.6120 0.4816 0.6548 0.036 Uiso 1 1 calc R . . C7A C 0.7234(9) 0.4266(6) 0.7408(4) 0.031(2) Uani 1 1 d U . . H7A1 H 0.8075 0.3752 0.7515 0.037 Uiso 1 1 calc R . . H7A2 H 0.6200 0.4094 0.7637 0.037 Uiso 1 1 calc R . . C8A C 0.7763(9) 0.5157(6) 0.7694(4) 0.032(2) Uani 1 1 d U . . H8A1 H 0.6959 0.5682 0.7567 0.038 Uiso 1 1 calc R . . H8A2 H 0.8836 0.5309 0.7489 0.038 Uiso 1 1 calc R . . C9A C 0.7917(10) 0.5098(6) 0.8443(4) 0.044(2) Uani 1 1 d U . . H9A1 H 0.8692 0.4557 0.8567 0.053 Uiso 1 1 calc R . . H9A2 H 0.6835 0.4958 0.8644 0.053 Uiso 1 1 calc R . . C10A C 0.8501(10) 0.5980(7) 0.8760(4) 0.050(3) Uani 1 1 d U . . H10A H 0.8722 0.5825 0.9239 0.060 Uiso 1 1 calc R . . H10B H 0.9544 0.6154 0.8540 0.060 Uiso 1 1 calc R . . C11A C 0.7282(9) 0.6813(6) 0.8704(4) 0.045(2) Uani 1 1 d U . . H11A H 0.6208 0.6630 0.8890 0.054 Uiso 1 1 calc R . . H11B H 0.7138 0.7013 0.8227 0.054 Uiso 1 1 calc R . . C12A C 0.7867(11) 0.7643(7) 0.9086(5) 0.067(3) Uani 1 1 d U . . H12A H 0.8024 0.7442 0.9557 0.100 Uiso 1 1 calc R . . H12B H 0.7041 0.8172 0.9054 0.100 Uiso 1 1 calc R . . H12C H 0.8907 0.7842 0.8889 0.100 Uiso 1 1 calc R . . O1 O 0.5841(6) 0.2005(4) 0.3858(3) 0.0356(15) Uani 1 1 d U . . O2 O 1.0674(6) 0.2843(4) 0.2866(3) 0.0346(15) Uani 1 1 d U . . O3 O 0.9345(5) 0.2190(4) 0.7023(3) 0.0281(14) Uani 1 1 d U . . O4 O 1.4168(6) 0.3017(4) 0.6038(2) 0.0334(15) Uani 1 1 d U . . N1 N 0.8231(6) 0.2434(4) 0.3366(3) 0.0255(17) Uani 1 1 d DU A . N2 N 1.1796(6) 0.2540(4) 0.6542(3) 0.0233(16) Uani 1 1 d DU B . C1 C 0.7280(9) 0.2204(5) 0.3934(4) 0.0228(19) Uani 1 1 d U . . C2 C 0.8039(8) 0.2212(5) 0.4580(4) 0.0227(19) Uani 1 1 d U . . C3 C 0.7150(8) 0.1984(5) 0.5163(4) 0.0202(18) Uani 1 1 d U . . H3 H 0.6058 0.1798 0.5129 0.024 Uiso 1 1 calc R . . C4 C 0.7819(8) 0.2020(5) 0.5792(4) 0.024(2) Uani 1 1 d U . . H4 H 0.7201 0.1861 0.6184 0.029 Uiso 1 1 calc R . . C5 C 0.9426(8) 0.2298(5) 0.5832(4) 0.0214(19) Uani 1 1 d U . . C6 C 1.0134(8) 0.2347(5) 0.6501(4) 0.023(2) Uani 1 1 d U . . C7 C 1.2747(9) 0.2807(5) 0.5962(4) 0.024(2) Uani 1 1 d U . . C8 C 1.1981(8) 0.2804(5) 0.5318(4) 0.0177(18) Uani 1 1 d U . . C9 C 1.2873(8) 0.3043(6) 0.4740(4) 0.026(2) Uani 1 1 d U . . H9 H 1.3964 0.3229 0.4774 0.031 Uiso 1 1 calc R . . C10 C 1.2174(8) 0.3011(5) 0.4101(4) 0.025(2) Uani 1 1 d U . . H10 H 1.2785 0.3183 0.3709 0.030 Uiso 1 1 calc R . . C11 C 1.0577(8) 0.2725(5) 0.4054(4) 0.0198(19) Uani 1 1 d U . . C12 C 0.9871(9) 0.2695(5) 0.3380(4) 0.026(2) Uani 1 1 d U . . C13 C 1.0339(8) 0.2533(5) 0.5246(4) 0.0208(19) Uani 1 1 d U . . C14 C 0.9667(8) 0.2500(5) 0.4632(4) 0.021(2) Uani 1 1 d U . . C15 C 0.7478(9) 0.2434(6) 0.2675(4) 0.038(2) Uani 1 1 d DU . . H15B H 0.8307 0.2661 0.2371 0.045 Uiso 0.52 1 d PR A . H15A H 0.6382 0.2257 0.2778 0.045 Uiso 0.48 1 d PR . . C16 C 0.719(2) 0.3419(8) 0.2386(6) 0.049(5) Uani 0.48 1 d PDU A 1 H16A H 0.6335 0.3433 0.2048 0.073 Uiso 0.48 1 calc PR A 1 H16B H 0.8204 0.3634 0.2179 0.073 Uiso 0.48 1 calc PR A 1 H16C H 0.6826 0.3836 0.2743 0.073 Uiso 0.48 1 calc PR A 1 C17 C 0.8125(18) 0.1677(9) 0.2242(8) 0.035(3) Uani 0.48 1 d PDU A 1 H17A H 0.8346 0.1098 0.2530 0.041 Uiso 0.48 1 calc PR A 1 H17B H 0.9192 0.1864 0.2050 0.041 Uiso 0.48 1 calc PR A 1 C18 C 0.709(3) 0.1430(13) 0.1679(9) 0.040(3) Uani 0.48 1 d PDU A 1 H18A H 0.6001 0.1269 0.1863 0.048 Uiso 0.48 1 calc PR A 1 H18B H 0.6921 0.1994 0.1371 0.048 Uiso 0.48 1 calc PR A 1 C19 C 0.7767(18) 0.0650(13) 0.1298(8) 0.046(3) Uani 0.48 1 d PDU A 1 H19A H 0.8330 0.0185 0.1613 0.055 Uiso 0.48 1 calc PR A 1 H19B H 0.8615 0.0896 0.0986 0.055 Uiso 0.48 1 calc PR A 1 C20 C 0.654(2) 0.0102(14) 0.0876(10) 0.055(3) Uani 0.48 1 d PDU A 1 H20A H 0.5452 0.0198 0.1098 0.066 Uiso 0.48 1 calc PR A 1 H20B H 0.6459 0.0456 0.0437 0.066 Uiso 0.48 1 calc PR A 1 C21 C 0.669(2) -0.0873(13) 0.0727(10) 0.061(5) Uani 0.48 1 d PDU A 1 H21A H 0.7853 -0.1084 0.0700 0.091 Uiso 0.48 1 calc PR A 1 H21B H 0.6175 -0.0957 0.0299 0.091 Uiso 0.48 1 calc PR A 1 H21C H 0.6144 -0.1247 0.1082 0.091 Uiso 0.48 1 calc PR A 1 C16' C 0.6082(14) 0.3105(10) 0.2573(7) 0.040(4) Uani 0.52 1 d PDU A 2 H16D H 0.5717 0.3092 0.2111 0.060 Uiso 0.52 1 calc PR A 2 H16E H 0.6402 0.3740 0.2659 0.060 Uiso 0.52 1 calc PR A 2 H16F H 0.5185 0.2935 0.2881 0.060 Uiso 0.52 1 calc PR A 2 C17' C 0.7382(17) 0.1403(9) 0.2520(7) 0.033(3) Uani 0.52 1 d PDU A 2 H17C H 0.8418 0.1057 0.2660 0.040 Uiso 0.52 1 calc PR A 2 H17D H 0.6483 0.1138 0.2796 0.040 Uiso 0.52 1 calc PR A 2 C18' C 0.711(3) 0.1219(10) 0.1810(7) 0.037(3) Uani 0.52 1 d PDU A 2 H18C H 0.6035 0.1535 0.1683 0.045 Uiso 0.52 1 calc PR A 2 H18D H 0.7959 0.1530 0.1535 0.045 Uiso 0.52 1 calc PR A 2 C19' C 0.7107(19) 0.0245(11) 0.1621(7) 0.043(3) Uani 0.52 1 d PDU A 2 H19C H 0.6154 -0.0051 0.1840 0.052 Uiso 0.52 1 calc PR A 2 H19D H 0.8113 -0.0102 0.1792 0.052 Uiso 0.52 1 calc PR A 2 C20' C 0.703(2) 0.0129(13) 0.0835(8) 0.055(3) Uani 0.52 1 d PDU A 2 H20C H 0.5899 0.0351 0.0716 0.066 Uiso 0.52 1 calc PR A 2 H20D H 0.7745 0.0613 0.0636 0.066 Uiso 0.52 1 calc PR A 2 C21' C 0.738(2) -0.0670(14) 0.0452(9) 0.067(5) Uani 0.52 1 d PDU A 2 H21D H 0.7341 -0.1245 0.0743 0.100 Uiso 0.52 1 calc PR A 2 H21E H 0.8478 -0.0638 0.0247 0.100 Uiso 0.52 1 calc PR A 2 H21F H 0.6566 -0.0681 0.0102 0.100 Uiso 0.52 1 calc PR A 2 C22 C 1.2547(9) 0.2479(6) 0.7214(4) 0.032(2) Uani 1 1 d DU . . H22B H 1.3687 0.2565 0.7118 0.039 Uiso 0.46 1 d PR B . H22A H 1.1774 0.2174 0.7507 0.039 Uiso 0.54 1 d PR . . C23 C 1.4085(13) 0.1891(9) 0.7270(6) 0.038(4) Uani 0.54 1 d PDU B 1 H23A H 1.4999 0.2255 0.7098 0.057 Uiso 0.54 1 calc PR B 1 H23B H 1.4014 0.1332 0.7008 0.057 Uiso 0.54 1 calc PR B 1 H23C H 1.4267 0.1694 0.7740 0.057 Uiso 0.54 1 calc PR B 1 C24 C 1.2602(16) 0.3518(8) 0.7453(8) 0.021(4) Uani 0.54 1 d PDU B 1 H24A H 1.1554 0.3882 0.7356 0.026 Uiso 0.54 1 calc PR B 1 H24B H 1.3504 0.3845 0.7220 0.026 Uiso 0.54 1 calc PR B 1 C23' C 1.2572(18) 0.1509(8) 0.7543(6) 0.035(4) Uani 0.46 1 d PDU B 2 H23D H 1.2791 0.1040 0.7205 0.053 Uiso 0.46 1 calc PR B 2 H23E H 1.1507 0.1410 0.7761 0.053 Uiso 0.46 1 calc PR B 2 H23F H 1.3435 0.1440 0.7877 0.053 Uiso 0.46 1 calc PR B 2 C24' C 1.202(2) 0.3306(9) 0.7608(10) 0.027(4) Uani 0.46 1 d PDU B 2 H24C H 1.2124 0.3883 0.7316 0.032 Uiso 0.46 1 calc PR B 2 H24D H 1.0839 0.3264 0.7723 0.032 Uiso 0.46 1 calc PR B 2 C25 C 1.2897(9) 0.3428(7) 0.8234(4) 0.044(2) Uani 1 1 d U . . H25C H 1.2473 0.2992 0.8567 0.053 Uiso 0.46 1 d PR B . H25D H 1.4034 0.3243 0.8160 0.053 Uiso 0.46 1 d PR . . H25A H 1.3963 0.3126 0.8315 0.053 Uiso 0.54 1 d PR . . H25B H 1.2089 0.3045 0.8449 0.053 Uiso 0.54 1 d PR . . C26 C 1.2793(10) 0.4379(7) 0.8524(4) 0.057(3) Uani 1 1 d U B . H26A H 1.1684 0.4681 0.8445 0.068 Uiso 1 1 calc R . . H26B H 1.3595 0.4778 0.8286 0.068 Uiso 1 1 calc R . . C27 C 1.3127(10) 0.4351(7) 0.9272(4) 0.052(3) Uani 1 1 d U . . H27A H 1.2336 0.3949 0.9513 0.063 Uiso 1 1 calc R B . H27B H 1.4244 0.4064 0.9353 0.063 Uiso 1 1 calc R . . C28 C 1.2983(10) 0.5329(7) 0.9547(4) 0.054(3) Uani 1 1 d U B . H28A H 1.3814 0.5718 0.9331 0.082 Uiso 1 1 calc R . . H28B H 1.3153 0.5278 1.0030 0.082 Uiso 1 1 calc R . . H28C H 1.1888 0.5623 0.9456 0.082 Uiso 1 1 calc R . . O1B O 0.8550(5) -0.0496(4) 0.6355(3) 0.0291(14) Uani 1 1 d U . . C1B C 1.0003(8) -0.0079(5) 0.5355(3) 0.023(2) Uani 1 1 d U . . C2B C 0.8479(8) -0.0361(5) 0.5675(4) 0.022(2) Uani 1 1 d U . . C3B C 0.7146(9) -0.0536(5) 0.5304(4) 0.031(2) Uani 1 1 d U . . H3B H 0.6171 -0.0740 0.5518 0.037 Uiso 1 1 calc R . . C4B C 0.7243(8) -0.0408(5) 0.4603(4) 0.027(2) Uani 1 1 d U . . H4B H 0.6311 -0.0531 0.4354 0.032 Uiso 1 1 calc R . . C5B C 0.8626(8) -0.0111(5) 0.4257(4) 0.025(2) Uani 1 1 d U . . H5BA H 0.8656 -0.0039 0.3782 0.030 Uiso 1 1 calc R . . C6B C 0.7073(8) -0.0701(6) 0.6694(4) 0.035(2) Uani 1 1 d U . . H6B1 H 0.6737 -0.1331 0.6582 0.042 Uiso 1 1 calc R . . H6B2 H 0.6189 -0.0224 0.6564 0.042 Uiso 1 1 calc R . . C7B C 0.7387(10) -0.0684(6) 0.7439(4) 0.048(3) Uani 1 1 d U . . H7B1 H 0.6430 -0.0919 0.7693 0.057 Uiso 1 1 calc R . . H7B2 H 0.8355 -0.1112 0.7552 0.057 Uiso 1 1 calc R . . C8B C 0.7687(11) 0.0303(7) 0.7646(5) 0.059(3) Uani 1 1 d U . . H8B1 H 0.6754 0.0736 0.7499 0.070 Uiso 1 1 calc R . . H8B2 H 0.8686 0.0517 0.7410 0.070 Uiso 1 1 calc R . . C9B C 0.7899(12) 0.0381(7) 0.8407(5) 0.067(3) Uani 1 1 d U . . H9B1 H 0.8930 0.0030 0.8545 0.080 Uiso 1 1 calc R . . H9B2 H 0.6979 0.0085 0.8651 0.080 Uiso 1 1 calc R . . C10B C 0.7944(14) 0.1435(9) 0.8603(5) 0.087(4) Uani 1 1 d U . . H10C H 0.8889 0.1719 0.8369 0.104 Uiso 1 1 calc R . . H10D H 0.6934 0.1788 0.8442 0.104 Uiso 1 1 calc R . . C11B C 0.8070(15) 0.1551(9) 0.9301(6) 0.102(4) Uani 1 1 d U . . H11C H 0.9059 0.1178 0.9463 0.122 Uiso 1 1 calc R . . H11D H 0.7107 0.1282 0.9531 0.122 Uiso 1 1 calc R . . C12B C 0.8167(15) 0.2525(9) 0.9502(6) 0.104(4) Uani 1 1 d U . . H12D H 0.9186 0.2579 0.9743 0.155 Uiso 1 1 calc R . . H12E H 0.7226 0.2692 0.9793 0.155 Uiso 1 1 calc R . . H12F H 0.8154 0.2955 0.9103 0.155 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 O1A 0.015(3) 0.034(3) 0.029(3) -0.014(3) 0.002(2) -0.005(2) C1A 0.008(4) 0.023(5) 0.034(4) -0.014(4) 0.001(4) -0.001(3) C2A 0.015(4) 0.017(5) 0.021(4) -0.003(4) 0.001(3) 0.001(3) C3A 0.015(4) 0.021(5) 0.022(4) -0.005(3) 0.002(3) -0.009(3) C4A 0.012(4) 0.025(5) 0.029(5) -0.011(4) -0.006(3) -0.001(3) C5A 0.018(4) 0.019(4) 0.022(4) -0.001(4) 0.004(3) -0.001(3) C6A 0.023(4) 0.033(5) 0.034(5) -0.008(4) 0.010(4) -0.009(3) C7A 0.023(4) 0.038(5) 0.032(5) -0.011(4) 0.008(3) -0.001(3) C8A 0.041(4) 0.025(5) 0.029(5) -0.002(4) 0.009(4) -0.012(4) C9A 0.058(5) 0.043(6) 0.033(5) -0.009(4) 0.003(4) -0.005(4) C10A 0.051(5) 0.063(6) 0.038(5) -0.014(5) -0.015(4) -0.005(5) C11A 0.037(4) 0.053(6) 0.047(5) -0.016(5) 0.007(4) -0.003(4) C12A 0.075(6) 0.060(6) 0.068(6) -0.019(5) -0.010(5) -0.010(5) O1 0.025(3) 0.043(4) 0.041(4) -0.012(3) -0.004(2) -0.006(3) O2 0.029(3) 0.043(4) 0.033(4) -0.011(3) 0.004(3) -0.014(3) O3 0.021(3) 0.032(3) 0.031(3) -0.008(3) 0.005(2) -0.003(2) O4 0.025(3) 0.044(4) 0.033(3) -0.007(3) 0.002(2) -0.015(3) N1 0.015(3) 0.040(4) 0.022(4) -0.005(3) -0.001(3) -0.009(3) N2 0.019(3) 0.025(4) 0.026(4) -0.002(3) -0.006(3) -0.005(3) C1 0.020(4) 0.022(5) 0.027(5) -0.009(4) -0.001(3) 0.003(3) C2 0.028(4) 0.016(5) 0.025(5) -0.006(4) -0.003(4) -0.003(3) C3 0.010(4) 0.025(5) 0.026(4) -0.003(4) -0.003(3) 0.000(3) C4 0.020(4) 0.024(5) 0.029(5) -0.011(4) 0.001(3) -0.001(3) C5 0.018(4) 0.017(5) 0.031(5) -0.014(4) -0.006(3) -0.004(3) C6 0.018(4) 0.018(5) 0.032(5) -0.004(4) 0.000(4) -0.003(3) C7 0.023(4) 0.018(5) 0.032(5) -0.009(4) 0.004(4) -0.001(3) C8 0.013(4) 0.019(4) 0.022(4) -0.007(3) 0.000(3) -0.005(3) C9 0.017(4) 0.028(5) 0.032(5) -0.007(4) -0.005(3) -0.001(3) C10 0.026(4) 0.027(5) 0.022(4) -0.006(4) -0.003(3) 0.006(3) C11 0.019(4) 0.017(5) 0.024(5) -0.002(4) 0.006(3) -0.001(3) C12 0.026(4) 0.023(5) 0.029(5) -0.003(4) 0.000(4) -0.002(3) C13 0.023(4) 0.007(4) 0.032(5) -0.008(4) 0.005(3) 0.007(3) C14 0.020(4) 0.017(5) 0.027(5) -0.007(4) 0.003(4) 0.001(3) C15 0.035(4) 0.056(6) 0.024(5) 0.001(4) -0.010(4) -0.019(4) C16 0.050(7) 0.052(8) 0.043(8) -0.004(7) 0.002(6) 0.009(6) C17 0.034(5) 0.040(5) 0.031(5) -0.007(4) 0.003(4) -0.008(4) C18 0.038(4) 0.049(5) 0.035(5) -0.007(4) 0.000(4) -0.010(4) C19 0.044(4) 0.053(4) 0.042(4) -0.007(4) 0.000(4) -0.015(4) C20 0.054(5) 0.064(5) 0.050(5) -0.012(4) 0.001(4) -0.017(4) C21 0.060(7) 0.070(8) 0.054(8) -0.011(6) 0.005(6) -0.007(6) C16' 0.039(7) 0.041(7) 0.040(7) -0.005(6) -0.008(6) -0.003(6) C17' 0.030(5) 0.042(5) 0.029(5) -0.002(5) -0.003(4) -0.009(4) C18' 0.034(4) 0.047(4) 0.032(4) -0.006(4) 0.001(4) -0.012(4) C19' 0.042(4) 0.053(4) 0.037(4) -0.003(4) 0.000(4) -0.012(4) C20' 0.052(5) 0.064(5) 0.050(5) -0.011(4) 0.003(4) -0.014(4) C21' 0.067(7) 0.070(8) 0.065(8) -0.014(6) -0.003(6) -0.011(6) C22 0.037(4) 0.042(5) 0.018(4) -0.003(4) 0.002(4) -0.006(4) C23 0.034(6) 0.039(7) 0.042(7) -0.009(6) -0.005(6) 0.000(6) C24 0.014(6) 0.031(6) 0.018(6) 0.002(5) -0.003(5) 0.002(5) C23' 0.029(7) 0.038(8) 0.038(8) -0.002(6) -0.004(6) 0.004(6) C24' 0.026(6) 0.030(6) 0.024(6) -0.001(5) -0.003(5) -0.002(5) C25 0.036(5) 0.069(6) 0.029(5) -0.020(4) -0.001(4) -0.008(4) C26 0.048(5) 0.074(7) 0.048(6) -0.016(5) -0.028(4) 0.013(5) C27 0.050(5) 0.064(6) 0.049(6) -0.037(5) 0.008(4) -0.024(4) C28 0.060(5) 0.062(6) 0.043(5) -0.019(5) -0.012(4) -0.003(5) O1B 0.024(3) 0.031(3) 0.034(3) -0.009(3) 0.011(3) -0.010(2) C1B 0.009(4) 0.021(5) 0.038(5) -0.011(4) 0.005(4) 0.001(3) C2B 0.014(4) 0.017(5) 0.036(5) -0.008(4) 0.004(4) -0.004(3) C3B 0.026(4) 0.025(5) 0.043(5) -0.008(4) 0.003(4) -0.002(3) C4B 0.019(4) 0.017(5) 0.046(5) -0.009(4) -0.008(4) -0.007(3) C5B 0.021(4) 0.021(4) 0.033(5) -0.006(4) -0.002(4) 0.000(3) C6B 0.025(4) 0.038(5) 0.044(5) -0.014(4) 0.012(4) -0.009(4) C7B 0.045(5) 0.046(6) 0.054(6) -0.017(5) 0.008(4) -0.010(4) C8B 0.063(5) 0.054(6) 0.060(6) -0.022(5) 0.021(5) -0.011(5) C9B 0.080(6) 0.066(7) 0.059(6) -0.024(5) 0.013(5) -0.030(5) C10B 0.109(7) 0.099(8) 0.057(6) -0.021(6) 0.014(6) -0.038(6) C11B 0.115(7) 0.107(8) 0.087(8) -0.027(7) 0.009(6) -0.021(6) C12B 0.131(8) 0.081(7) 0.103(8) -0.043(6) -0.006(6) -0.011(6) _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 O1A C2A 1.356(8) . ? O1A C6A 1.427(7) . ? C1A C5A 1.415(9) 2_766 ? C1A C1A 1.426(13) 2_766 ? C1A C2A 1.427(8) . ? C2A C3A 1.374(9) . ? C3A C4A 1.394(9) . ? C4A C5A 1.390(8) . ? C5A C1A 1.415(9) 2_766 ? C6A C7A 1.501(9) . ? C7A C8A 1.506(11) . ? C8A C9A 1.507(9) . ? C9A C10A 1.540(11) . ? C10A C11A 1.500(11) . ? C11A C12A 1.544(12) . ? O1 C1 1.240(8) . ? O2 C12 1.223(8) . ? O3 C6 1.233(8) . ? O4 C7 1.230(8) . ? N1 C1 1.399(8) . ? N1 C12 1.413(9) . ? N1 C15 1.526(9) . ? N2 C6 1.406(8) . ? N2 C7 1.431(9) . ? N2 C22 1.488(9) . ? C1 C2 1.447(10) . ? C2 C3 1.396(9) . ? C2 C14 1.423(9) . ? C3 C4 1.388(9) . ? C4 C5 1.399(9) . ? C5 C13 1.412(9) . ? C5 C6 1.477(10) . ? C7 C8 1.446(10) . ? C8 C9 1.392(9) . ? C8 C13 1.430(9) . ? C9 C10 1.416(9) . ? C10 C11 1.396(9) . ? C11 C14 1.395(9) . ? C11 C12 1.484(10) . ? C13 C14 1.362(9) . ? C15 C16' 1.452(10) . ? C15 C17 1.482(14) . ? C15 C16 1.494(10) . ? C15 C17' 1.520(14) . ? C17 C18 1.492(13) . ? C18 C19 1.454(15) . ? C19 C20 1.590(15) . ? C20 C21 1.430(16) . ? C17' C18' 1.485(13) . ? C18' C19' 1.454(15) . ? C19' C20' 1.593(15) . ? C20' C21' 1.415(15) . ? C22 C23 1.468(9) . ? C22 C24' 1.486(15) . ? C22 C23' 1.496(10) . ? C22 C24 1.579(15) . ? C24 C25 1.586(16) . ? C24' C25 1.48(2) . ? C25 C26 1.497(12) . ? C26 C27 1.526(10) . ? C27 C28 1.519(12) . ? O1B C2B 1.369(8) . ? O1B C6B 1.410(8) . ? C1B C5B 1.424(9) 2_756 ? C1B C1B 1.430(13) 2_756 ? C1B C2B 1.455(8) . ? C2B C3B 1.374(9) . ? C3B C4B 1.407(9) . ? C4B C5B 1.389(9) . ? C5B C1B 1.424(9) 2_756 ? C6B C7B 1.520(10) . ? C7B C8B 1.519(12) . ? C8B C9B 1.549(11) . ? C9B C10B 1.572(15) . ? C10B C11B 1.423(13) . ? C11B C12B 1.468(16) . ? 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 C2A O1A C6A 116.8(5) . . ? C5A C1A C1A 119.2(7) 2_766 2_766 ? C5A C1A C2A 121.2(6) 2_766 . ? C1A C1A C2A 119.6(7) 2_766 . ? O1A C2A C3A 125.3(6) . . ? O1A C2A C1A 114.6(5) . . ? C3A C2A C1A 119.9(6) . . ? C2A C3A C4A 120.2(6) . . ? C5A C4A C3A 122.0(6) . . ? C4A C5A C1A 119.1(6) . 2_766 ? O1A C6A C7A 108.6(6) . . ? C6A C7A C8A 115.9(7) . . ? C7A C8A C9A 114.1(7) . . ? C8A C9A C10A 116.3(7) . . ? C11A C10A C9A 113.3(7) . . ? C10A C11A C12A 110.8(7) . . ? C1 N1 C12 124.5(6) . . ? C1 N1 C15 119.5(6) . . ? C12 N1 C15 115.9(6) . . ? C6 N2 C7 121.7(6) . . ? C6 N2 C22 118.0(6) . . ? C7 N2 C22 120.2(6) . . ? O1 C1 N1 118.5(7) . . ? O1 C1 C2 123.7(7) . . ? N1 C1 C2 117.8(7) . . ? C3 C2 C14 119.0(7) . . ? C3 C2 C1 120.2(7) . . ? C14 C2 C1 120.6(7) . . ? C4 C3 C2 121.8(7) . . ? C3 C4 C5 118.3(7) . . ? C4 C5 C13 120.6(7) . . ? C4 C5 C6 118.4(7) . . ? C13 C5 C6 121.1(7) . . ? O3 C6 N2 118.8(7) . . ? O3 C6 C5 122.7(7) . . ? N2 C6 C5 118.5(7) . . ? O4 C7 N2 118.3(7) . . ? O4 C7 C8 123.9(7) . . ? N2 C7 C8 117.8(7) . . ? C9 C8 C13 118.0(7) . . ? C9 C8 C7 119.6(7) . . ? C13 C8 C7 122.4(7) . . ? C8 C9 C10 120.8(7) . . ? C11 C10 C9 119.3(7) . . ? C14 C11 C10 120.1(7) . . ? C14 C11 C12 121.5(7) . . ? C10 C11 C12 118.4(7) . . ? O2 C12 N1 121.8(7) . . ? O2 C12 C11 122.4(7) . . ? N1 C12 C11 115.7(7) . . ? C14 C13 C5 120.7(6) . . ? C14 C13 C8 121.2(7) . . ? C5 C13 C8 118.1(7) . . ? C13 C14 C11 120.5(6) . . ? C13 C14 C2 119.7(7) . . ? C11 C14 C2 119.8(7) . . ? C16' C15 C17 129.1(10) . . ? C16' C15 C16 43.0(8) . . ? C17 C15 C16 119.8(9) . . ? C16' C15 C17' 121.0(8) . . ? C17 C15 C17' 35.1(7) . . ? C16 C15 C17' 143.0(10) . . ? C16' C15 N1 114.4(8) . . ? C17 C15 N1 116.0(8) . . ? C16 C15 N1 110.8(7) . . ? C17' C15 N1 106.1(7) . . ? C15 C17 C18 117.9(11) . . ? C19 C18 C17 114.7(13) . . ? C18 C19 C20 117.9(13) . . ? C21 C20 C19 126.8(14) . . ? C18' C17' C15 115.8(11) . . ? C19' C18' C17' 118.5(12) . . ? C18' C19' C20' 114.1(12) . . ? C21' C20' C19' 130.6(15) . . ? C23 C22 C24' 127.6(11) . . ? C23 C22 N2 115.3(7) . . ? C24' C22 N2 111.7(9) . . ? C23 C22 C23' 59.2(8) . . ? C24' C22 C23' 119.5(10) . . ? N2 C22 C23' 113.1(7) . . ? C23 C22 C24 115.9(8) . . ? C24' C22 C24 24.1(8) . . ? N2 C22 C24 107.5(7) . . ? C23' C22 C24 136.3(10) . . ? C22 C24 C25 106.5(9) . . ? C25 C24' C22 117.5(11) . . ? C24' C25 C26 118.6(8) . . ? C24' C25 C24 24.0(8) . . ? C26 C25 C24 110.7(8) . . ? C25 C26 C27 113.8(8) . . ? C28 C27 C26 112.0(8) . . ? C2B O1B C6B 116.5(5) . . ? C5B C1B C1B 122.1(7) 2_756 2_756 ? C5B C1B C2B 121.0(6) 2_756 . ? C1B C1B C2B 116.7(7) 2_756 . ? O1B C2B C3B 124.3(6) . . ? O1B C2B C1B 114.2(6) . . ? C3B C2B C1B 121.3(7) . . ? C2B C3B C4B 119.1(7) . . ? C5B C4B C3B 123.6(7) . . ? C4B C5B C1B 116.9(7) . 2_756 ? O1B C6B C7B 107.1(6) . . ? C8B C7B C6B 111.8(8) . . ? C7B C8B C9B 114.3(8) . . ? C8B C9B C10B 112.0(9) . . ? C11B C10B C9B 114.4(10) . . ? C10B C11B C12B 116.0(12) . . ? 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 C6A O1A C2A C3A -10.3(10) . . . . ? C6A O1A C2A C1A 174.1(6) . . . . ? C5A C1A C2A O1A -3.8(10) 2_766 . . . ? C1A C1A C2A O1A 178.9(8) 2_766 . . . ? C5A C1A C2A C3A -179.7(7) 2_766 . . . ? C1A C1A C2A C3A 3.0(13) 2_766 . . . ? O1A C2A C3A C4A -178.1(7) . . . . ? C1A C2A C3A C4A -2.7(11) . . . . ? C2A C3A C4A C5A 2.1(11) . . . . ? C3A C4A C5A C1A -1.7(11) . . . 2_766 ? C2A O1A C6A C7A -175.0(6) . . . . ? O1A C6A C7A C8A 61.5(9) . . . . ? C6A C7A C8A C9A 176.5(6) . . . . ? C7A C8A C9A C10A 178.4(7) . . . . ? C8A C9A C10A C11A 67.4(10) . . . . ? C9A C10A C11A C12A 174.9(8) . . . . ? C12 N1 C1 O1 178.5(7) . . . . ? C15 N1 C1 O1 0.1(10) . . . . ? C12 N1 C1 C2 -1.6(11) . . . . ? C15 N1 C1 C2 180.0(7) . . . . ? O1 C1 C2 C3 0.2(12) . . . . ? N1 C1 C2 C3 -179.7(7) . . . . ? O1 C1 C2 C14 -176.4(7) . . . . ? N1 C1 C2 C14 3.7(11) . . . . ? C14 C2 C3 C4 -0.7(12) . . . . ? C1 C2 C3 C4 -177.4(7) . . . . ? C2 C3 C4 C5 0.2(12) . . . . ? C3 C4 C5 C13 -0.1(11) . . . . ? C3 C4 C5 C6 179.4(7) . . . . ? C7 N2 C6 O3 -174.6(7) . . . . ? C22 N2 C6 O3 4.1(10) . . . . ? C7 N2 C6 C5 8.2(10) . . . . ? C22 N2 C6 C5 -173.1(7) . . . . ? C4 C5 C6 O3 -2.9(12) . . . . ? C13 C5 C6 O3 176.5(7) . . . . ? C4 C5 C6 N2 174.2(6) . . . . ? C13 C5 C6 N2 -6.4(11) . . . . ? C6 N2 C7 O4 176.0(7) . . . . ? C22 N2 C7 O4 -2.8(10) . . . . ? C6 N2 C7 C8 -4.6(10) . . . . ? C22 N2 C7 C8 176.6(6) . . . . ? O4 C7 C8 C9 0.5(12) . . . . ? N2 C7 C8 C9 -178.9(7) . . . . ? O4 C7 C8 C13 178.4(7) . . . . ? N2 C7 C8 C13 -0.9(11) . . . . ? C13 C8 C9 C10 -0.4(12) . . . . ? C7 C8 C9 C10 177.6(7) . . . . ? C8 C9 C10 C11 -0.8(12) . . . . ? C9 C10 C11 C14 1.8(11) . . . . ? C9 C10 C11 C12 -179.8(7) . . . . ? C1 N1 C12 O2 176.2(7) . . . . ? C15 N1 C12 O2 -5.3(10) . . . . ? C1 N1 C12 C11 -0.5(11) . . . . ? C15 N1 C12 C11 178.0(7) . . . . ? C14 C11 C12 O2 -176.1(7) . . . . ? C10 C11 C12 O2 5.6(12) . . . . ? C14 C11 C12 N1 0.6(11) . . . . ? C10 C11 C12 N1 -177.8(7) . . . . ? C4 C5 C13 C14 0.5(11) . . . . ? C6 C5 C13 C14 -178.9(7) . . . . ? C4 C5 C13 C8 -179.5(7) . . . . ? C6 C5 C13 C8 1.1(11) . . . . ? C9 C8 C13 C14 0.6(10) . . . . ? C7 C8 C13 C14 -177.4(7) . . . . ? C9 C8 C13 C5 -179.4(7) . . . . ? C7 C8 C13 C5 2.6(11) . . . . ? C5 C13 C14 C11 -179.5(8) . . . . ? C8 C13 C14 C11 0.4(10) . . . . ? C5 C13 C14 C2 -1.0(10) . . . . ? C8 C13 C14 C2 178.9(8) . . . . ? C10 C11 C14 C13 -1.7(11) . . . . ? C12 C11 C14 C13 -180.0(7) . . . . ? C10 C11 C14 C2 179.8(7) . . . . ? C12 C11 C14 C2 1.5(11) . . . . ? C3 C2 C14 C13 1.1(11) . . . . ? C1 C2 C14 C13 177.8(7) . . . . ? C3 C2 C14 C11 179.7(7) . . . . ? C1 C2 C14 C11 -3.7(11) . . . . ? C1 N1 C15 C16' 61.5(11) . . . . ? C12 N1 C15 C16' -117.1(10) . . . . ? C1 N1 C15 C17 -110.9(10) . . . . ? C12 N1 C15 C17 70.5(10) . . . . ? C1 N1 C15 C16 108.1(10) . . . . ? C12 N1 C15 C16 -70.5(10) . . . . ? C1 N1 C15 C17' -74.7(10) . . . . ? C12 N1 C15 C17' 106.8(9) . . . . ? C16' C15 C17 C18 -12(2) . . . . ? C16 C15 C17 C18 -63.6(18) . . . . ? C17' C15 C17 C18 78.0(18) . . . . ? N1 C15 C17 C18 159.2(14) . . . . ? C15 C17 C18 C19 -177.0(15) . . . . ? C17 C18 C19 C20 158.6(18) . . . . ? C18 C19 C20 C21 -149(2) . . . . ? C16' C15 C17' C18' 63.0(18) . . . . ? C17 C15 C17' C18' -52.1(16) . . . . ? C16 C15 C17' C18' 11(2) . . . . ? N1 C15 C17' C18' -164.5(12) . . . . ? C15 C17' C18' C19' 176.1(14) . . . . ? C17' C18' C19' C20' -172.4(15) . . . . ? C18' C19' C20' C21' 164(2) . . . . ? C6 N2 C22 C23 128.5(9) . . . . ? C7 N2 C22 C23 -52.7(11) . . . . ? C6 N2 C22 C24' -75.3(10) . . . . ? C7 N2 C22 C24' 103.4(10) . . . . ? C6 N2 C22 C23' 63.0(10) . . . . ? C7 N2 C22 C23' -118.2(9) . . . . ? C6 N2 C22 C24 -100.5(8) . . . . ? C7 N2 C22 C24 78.3(9) . . . . ? C23 C22 C24 C25 -65.8(11) . . . . ? C24' C22 C24 C25 59(2) . . . . ? N2 C22 C24 C25 163.6(7) . . . . ? C23' C22 C24 C25 5.8(16) . . . . ? C23 C22 C24' C25 -16.5(19) . . . . ? N2 C22 C24' C25 -169.1(10) . . . . ? C23' C22 C24' C25 55.5(16) . . . . ? C24 C22 C24' C25 -85(3) . . . . ? C22 C24' C25 C26 160.7(10) . . . . ? C22 C24' C25 C24 84(2) . . . . ? C22 C24 C25 C24' -60.0(16) . . . . ? C22 C24 C25 C26 -174.1(8) . . . . ? C24' C25 C26 C27 157.1(10) . . . . ? C24 C25 C26 C27 -177.9(8) . . . . ? C25 C26 C27 C28 -179.1(7) . . . . ? C6B O1B C2B C3B -9.2(11) . . . . ? C6B O1B C2B C1B 175.4(7) . . . . ? C5B C1B C2B O1B -5.2(10) 2_756 . . . ? C1B C1B C2B O1B -179.5(8) 2_756 . . . ? C5B C1B C2B C3B 179.3(7) 2_756 . . . ? C1B C1B C2B C3B 4.9(13) 2_756 . . . ? O1B C2B C3B C4B -177.3(7) . . . . ? C1B C2B C3B C4B -2.2(11) . . . . ? C2B C3B C4B C5B 0.1(12) . . . . ? C3B C4B C5B C1B -0.8(12) . . . 2_756 ? C2B O1B C6B C7B -172.1(6) . . . . ? O1B C6B C7B C8B 67.4(9) . . . . ? C6B C7B C8B C9B 176.1(7) . . . . ? C7B C8B C9B C10B -171.6(8) . . . . ? C8B C9B C10B C11B 177.6(9) . . . . ? C9B C10B C11B C12B 178.2(10) . . . . ? _diffrn_measured_fraction_theta_max 0.865 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.865 _refine_diff_density_max 0.368 _refine_diff_density_min -0.366 _refine_diff_density_rms 0.079