data_22bipy _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C35 H42 N O15 P2' _chemical_formula_weight 778.64 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P21/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 15.170(3) _cell_length_b 13.343(3) _cell_length_c 18.523(4) _cell_angle_alpha 90.00 _cell_angle_beta 105.42(3) _cell_angle_gamma 90.00 _cell_volume 3614.2(13) _cell_formula_units_Z 4 _cell_measurement_temperature 200(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 1.431 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1636 _exptl_absorpt_coefficient_mu 0.194 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(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 11503 _diffrn_reflns_av_R_equivalents 0.0652 _diffrn_reflns_av_sigmaI/netI 0.0967 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.75 _diffrn_reflns_theta_max 25.70 _reflns_number_total 6774 _reflns_number_gt 4091 _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^)+(0.1059P)^2^+6.4019P] 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 6774 _refine_ls_number_parameters 512 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.1353 _refine_ls_R_factor_gt 0.0803 _refine_ls_wR_factor_ref 0.2344 _refine_ls_wR_factor_gt 0.2048 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.058 _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 P6D P 0.37529(8) 0.09999(10) 0.62055(8) 0.0301(3) Uani 1 1 d . . . P6B P 0.32395(9) 0.63097(11) 0.72133(8) 0.0320(4) Uani 1 1 d . . . O6A O 0.2966(3) 0.4051(3) 0.5508(2) 0.0308(9) Uani 1 1 d . . . O1BP O 0.2663(2) 0.5459(2) 0.66700(18) 0.0279(8) Uani 1 1 d . . . O6C O 0.2061(3) 0.3345(3) 0.6709(2) 0.0328(9) Uani 1 1 d . . . O4DP O 0.3307(3) 0.0181(3) 0.6548(2) 0.0429(10) Uani 1 1 d . . . O4BP O 0.3996(2) 0.5723(3) 0.7729(2) 0.0425(10) Uani 1 1 d . . . O1DP O 0.3029(2) 0.1908(2) 0.59706(18) 0.0285(8) Uani 1 1 d . . . O3BP O 0.2582(2) 0.6777(3) 0.7633(2) 0.0413(9) Uani 1 1 d . . . H3BP H 0.2697 0.6550 0.8059 0.062 Uiso 1 1 calc R . . O2BP O 0.3549(2) 0.7103(3) 0.6767(2) 0.0389(9) Uani 1 1 d . . . C6C C 0.1217(3) 0.3143(4) 0.6816(3) 0.0272(11) Uani 1 1 d . . . O3DP O 0.4494(3) 0.1500(3) 0.6804(2) 0.0494(11) Uani 1 1 d . . . O2DP O 0.4037(3) 0.0649(3) 0.5530(2) 0.0448(10) Uani 1 1 d . . . C5D C 0.2184(3) 0.1990(3) 0.4674(3) 0.0252(10) Uani 1 1 d . . . C5B C 0.1031(3) 0.5505(4) 0.6429(3) 0.0271(11) Uani 1 1 d . . . C2D C 0.0647(3) 0.1261(4) 0.5065(3) 0.0322(12) Uani 1 1 d . . . H2D H 0.0124 0.1037 0.5187 0.039 Uiso 1 1 calc R . . O1S O 0.2804(3) 0.6466(3) 0.9021(3) 0.0546(11) Uani 1 1 d . . . H1S H 0.3343 0.6421 0.9256 0.082 Uiso 1 1 calc R . . C3D C 0.0620(3) 0.1421(4) 0.4319(3) 0.0334(12) Uani 1 1 d . . . H3D H 0.0093 0.1267 0.3945 0.040 Uiso 1 1 calc R . . C4B C 0.0188(3) 0.5780(4) 0.5957(3) 0.0319(12) Uani 1 1 d . . . H4B H -0.0341 0.5682 0.6111 0.038 Uiso 1 1 calc R . . C4D C 0.1368(3) 0.1805(4) 0.4130(3) 0.0307(11) Uani 1 1 d . . . H4D H 0.1330 0.1945 0.3631 0.037 Uiso 1 1 calc R . . C4A C 0.2407(3) 0.5565(4) 0.3811(3) 0.0290(11) Uani 1 1 d . . . H4A H 0.2296 0.6231 0.3667 0.035 Uiso 1 1 calc R . . C1DA C 0.2972(3) 0.2483(4) 0.4458(3) 0.0289(11) Uani 1 1 d . . . H1D1 H 0.3099 0.2120 0.4043 0.035 Uiso 1 1 calc R . . H1D2 H 0.3514 0.2452 0.4877 0.035 Uiso 1 1 calc R . . C1B C 0.1762(3) 0.6045(3) 0.5462(3) 0.0258(11) Uani 1 1 d . . . C6D C 0.2211(3) 0.1756(4) 0.5410(3) 0.0245(10) Uani 1 1 d . . . N2R N 0.5169(3) 0.3719(4) 0.5387(3) 0.0520(14) Uani 1 1 d . . . C4C C 0.0050(3) 0.1942(4) 0.6830(3) 0.0334(12) Uani 1 1 d . . . H4C H -0.0182 0.1295 0.6753 0.040 Uiso 1 1 calc R . . C1C C 0.0723(3) 0.3904(4) 0.7047(3) 0.0262(11) Uani 1 1 d . . . C6A C 0.2765(3) 0.4305(4) 0.4769(3) 0.0250(11) Uani 1 1 d . . . C1D C 0.1438(3) 0.1430(4) 0.5629(3) 0.0281(11) Uani 1 1 d . . . C1BC C 0.1079(4) 0.4961(4) 0.7155(3) 0.0340(12) Uani 1 1 d . . . H1B1 H 0.1711 0.4947 0.7453 0.041 Uiso 1 1 calc R . . H1B2 H 0.0729 0.5333 0.7434 0.041 Uiso 1 1 calc R . . C2B C 0.0899(3) 0.6306(4) 0.5012(3) 0.0315(11) Uani 1 1 d . . . H2B H 0.0844 0.6559 0.4534 0.038 Uiso 1 1 calc R . . C6B C 0.1803(3) 0.5687(4) 0.6183(3) 0.0251(10) Uani 1 1 d . . . O2S O 0.2656(3) 0.8578(3) 0.6034(3) 0.0595(12) Uani 1 1 d . . . H2S H 0.2947 0.8107 0.6265 0.089 Uiso 1 1 calc R . . C5C C 0.0892(3) 0.2153(4) 0.6697(3) 0.0279(11) Uani 1 1 d . . . C3B C 0.0128(3) 0.6196(4) 0.5264(3) 0.0338(12) Uani 1 1 d . . . H3B1 H -0.0437 0.6405 0.4965 0.041 Uiso 1 1 calc R . . C3C C -0.0453(3) 0.2684(4) 0.7076(3) 0.0358(13) Uani 1 1 d . . . H3C H -0.1011 0.2529 0.7168 0.043 Uiso 1 1 calc R . . C1A C 0.2767(3) 0.3567(4) 0.4234(3) 0.0268(11) Uani 1 1 d . . . C1R C 0.5100(3) 0.4752(4) 0.5368(3) 0.0368(13) Uani 1 1 d . . . C2C C -0.0115(3) 0.3647(4) 0.7181(3) 0.0313(12) Uani 1 1 d . . . H2C H -0.0451 0.4139 0.7345 0.038 Uiso 1 1 calc R . . O2W O 0.4995(3) 0.2607(5) 0.8776(3) 0.0735(15) Uani 1 1 d D . . C1CD C 0.1432(4) 0.1337(4) 0.6443(3) 0.0334(12) Uani 1 1 d . . . H1C1 H 0.1176 0.0692 0.6517 0.040 Uiso 1 1 calc R . . H1C2 H 0.2058 0.1356 0.6753 0.040 Uiso 1 1 calc R . . C5A C 0.2584(3) 0.5314(4) 0.4568(3) 0.0274(11) Uani 1 1 d . . . C6R C 0.5195(3) 0.5309(5) 0.5984(3) 0.0405(14) Uani 1 1 d . . . H6R H 0.5140 0.6002 0.5948 0.049 Uiso 1 1 calc R . . C2A C 0.2572(4) 0.3855(4) 0.3488(3) 0.0341(12) Uani 1 1 d . . . H2A H 0.2561 0.3372 0.3123 0.041 Uiso 1 1 calc R . . C1AB C 0.2591(3) 0.6109(4) 0.5156(3) 0.0314(11) Uani 1 1 d . . . H1A1 H 0.3140 0.6033 0.5565 0.038 Uiso 1 1 calc R . . H1A2 H 0.2610 0.6767 0.4937 0.038 Uiso 1 1 calc R . . C3A C 0.2394(4) 0.4854(4) 0.3275(3) 0.0359(13) Uani 1 1 d . . . H3A H 0.2267 0.5035 0.2773 0.043 Uiso 1 1 calc R . . O1W O 0.3671(5) 0.3707(6) 0.7956(4) 0.112(2) Uani 1 1 d D . . O3W O 0.5520(5) 0.3790(6) 0.9992(4) 0.109(2) Uani 1 1 d D . . C2S C 0.1741(4) 0.8555(5) 0.6110(5) 0.070(2) Uani 1 1 d . . . H2S1 H 0.1750 0.8684 0.6622 0.104 Uiso 1 1 calc R . . H2S2 H 0.1477 0.7908 0.5965 0.104 Uiso 1 1 calc R . . H2S3 H 0.1381 0.9059 0.5794 0.104 Uiso 1 1 calc R . . C3R C 0.5354(5) 0.3288(7) 0.6080(5) 0.071(2) Uani 1 1 d . . . H3R H 0.5418 0.2595 0.6114 0.085 Uiso 1 1 calc R . . C1S C 0.2325(5) 0.5642(7) 0.9179(4) 0.086(3) Uani 1 1 d . . . H1S1 H 0.2600 0.5038 0.9060 0.128 Uiso 1 1 calc R . . H1S2 H 0.1701 0.5678 0.8884 0.128 Uiso 1 1 calc R . . H1S3 H 0.2343 0.5644 0.9701 0.128 Uiso 1 1 calc R . . C4R C 0.5448(5) 0.3812(10) 0.6715(5) 0.090(3) Uani 1 1 d . . . H4R H 0.5561 0.3483 0.7174 0.108 Uiso 1 1 calc R . . C5R C 0.5377(5) 0.4839(10) 0.6681(4) 0.087(3) Uani 1 1 d . . . H5R H 0.5449 0.5215 0.7115 0.104 Uiso 1 1 calc R . . H6A H 0.314(7) 0.365(8) 0.569(6) 0.12(4) Uiso 1 1 d . . . H6C H 0.230(6) 0.375(6) 0.670(5) 0.08(3) Uiso 1 1 d . . . H1W1 H 0.391(4) 0.429(3) 0.790(3) 0.050 Uiso 1 1 d D . . H2W1 H 0.335(4) 0.361(4) 0.7489(16) 0.050 Uiso 1 1 d D . . H1W2 H 0.466(3) 0.299(4) 0.838(2) 0.050 Uiso 1 1 d D . . H2W2 H 0.539(3) 0.230(4) 0.860(3) 0.050 Uiso 1 1 d D . . H1W3 H 0.522(4) 0.359(4) 0.9557(19) 0.050 Uiso 1 1 d D . . H2W3 H 0.533(4) 0.438(3) 1.006(3) 0.050 Uiso 1 1 d D . . H4DP H 0.308(4) -0.024(5) 0.628(4) 0.050 Uiso 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 P6D 0.0288(7) 0.0283(7) 0.0311(7) 0.0023(6) 0.0043(5) 0.0020(5) P6B 0.0287(7) 0.0323(8) 0.0313(8) -0.0063(6) 0.0017(6) 0.0001(5) O6A 0.041(2) 0.030(2) 0.0223(19) 0.0042(17) 0.0092(15) 0.0055(17) O1BP 0.0273(17) 0.0273(18) 0.0258(18) -0.0008(15) 0.0012(14) 0.0009(14) O6C 0.028(2) 0.028(2) 0.045(2) -0.0036(18) 0.0164(17) -0.0033(16) O4DP 0.040(2) 0.035(2) 0.053(3) 0.008(2) 0.0108(19) 0.0005(17) O4BP 0.038(2) 0.047(2) 0.036(2) 0.0002(19) -0.0032(17) 0.0031(17) O1DP 0.0246(16) 0.0298(19) 0.0274(19) -0.0017(15) 0.0003(14) -0.0001(14) O3BP 0.042(2) 0.044(2) 0.036(2) -0.0111(19) 0.0068(18) -0.0009(17) O2BP 0.036(2) 0.037(2) 0.043(2) -0.0007(18) 0.0091(17) -0.0065(16) C6C 0.024(2) 0.035(3) 0.022(3) 0.005(2) 0.0052(19) 0.000(2) O3DP 0.041(2) 0.052(3) 0.046(3) 0.004(2) -0.0063(18) -0.0069(19) O2DP 0.049(2) 0.043(2) 0.047(2) 0.006(2) 0.0214(19) 0.0122(18) C5D 0.029(2) 0.021(2) 0.027(3) -0.001(2) 0.008(2) 0.0023(19) C5B 0.032(3) 0.024(3) 0.026(3) -0.008(2) 0.010(2) -0.005(2) C2D 0.030(3) 0.025(3) 0.042(3) 0.001(2) 0.010(2) -0.002(2) O1S 0.052(3) 0.062(3) 0.049(3) 0.004(2) 0.012(2) -0.002(2) C3D 0.028(3) 0.028(3) 0.038(3) -0.004(2) 0.000(2) -0.003(2) C4B 0.027(3) 0.029(3) 0.040(3) -0.012(2) 0.010(2) -0.002(2) C4D 0.039(3) 0.030(3) 0.023(3) -0.003(2) 0.008(2) 0.003(2) C4A 0.031(3) 0.027(3) 0.028(3) 0.007(2) 0.007(2) 0.002(2) C1DA 0.036(3) 0.027(3) 0.027(3) 0.001(2) 0.014(2) 0.002(2) C1B 0.034(3) 0.017(2) 0.027(3) -0.006(2) 0.009(2) -0.0029(19) C6D 0.024(2) 0.022(2) 0.025(3) 0.000(2) 0.0030(19) 0.0046(18) N2R 0.041(3) 0.051(3) 0.066(4) 0.018(3) 0.019(3) -0.001(2) C4C 0.041(3) 0.030(3) 0.032(3) 0.007(2) 0.014(2) -0.005(2) C1C 0.027(2) 0.034(3) 0.018(2) 0.002(2) 0.0069(19) 0.001(2) C6A 0.024(2) 0.030(3) 0.022(3) 0.001(2) 0.0076(19) -0.0014(19) C1D 0.031(3) 0.023(3) 0.031(3) 0.004(2) 0.010(2) 0.003(2) C1BC 0.040(3) 0.037(3) 0.028(3) -0.010(2) 0.013(2) -0.002(2) C2B 0.036(3) 0.026(3) 0.028(3) -0.002(2) 0.001(2) 0.000(2) C6B 0.024(2) 0.023(2) 0.028(3) -0.005(2) 0.0056(19) 0.0027(18) O2S 0.051(3) 0.044(3) 0.079(4) -0.001(2) 0.009(2) 0.004(2) C5C 0.027(2) 0.034(3) 0.023(3) 0.011(2) 0.008(2) 0.006(2) C3B 0.030(3) 0.026(3) 0.041(3) -0.004(2) 0.001(2) 0.007(2) C3C 0.027(3) 0.051(3) 0.033(3) 0.006(3) 0.014(2) -0.002(2) C1A 0.027(2) 0.028(3) 0.027(3) 0.004(2) 0.009(2) 0.002(2) C1R 0.025(3) 0.043(3) 0.043(3) -0.001(3) 0.011(2) -0.005(2) C2C 0.027(2) 0.045(3) 0.024(3) 0.002(2) 0.010(2) 0.005(2) O2W 0.058(3) 0.101(4) 0.067(3) 0.020(3) 0.027(3) 0.019(3) C1CD 0.038(3) 0.030(3) 0.034(3) 0.011(2) 0.011(2) 0.002(2) C5A 0.024(2) 0.030(3) 0.029(3) 0.000(2) 0.009(2) -0.002(2) C6R 0.026(3) 0.057(4) 0.036(3) -0.018(3) 0.003(2) 0.000(2) C2A 0.045(3) 0.035(3) 0.026(3) -0.001(2) 0.014(2) 0.004(2) C1AB 0.039(3) 0.024(3) 0.033(3) -0.005(2) 0.013(2) -0.007(2) C3A 0.044(3) 0.039(3) 0.026(3) 0.006(2) 0.011(2) 0.006(2) O1W 0.133(6) 0.104(6) 0.084(5) 0.026(4) 0.004(4) -0.052(4) O3W 0.095(5) 0.137(7) 0.086(5) -0.050(5) 0.008(4) -0.019(4) C2S 0.038(3) 0.040(4) 0.120(7) -0.010(4) 0.003(4) 0.002(3) C3R 0.054(4) 0.082(6) 0.082(6) 0.052(5) 0.027(4) 0.009(4) C1S 0.079(5) 0.107(7) 0.052(5) 0.035(5) -0.016(4) -0.044(5) C4R 0.061(5) 0.166(11) 0.047(5) 0.047(6) 0.022(4) 0.019(6) C5R 0.048(4) 0.168(11) 0.043(5) -0.035(6) 0.011(3) 0.007(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 P6D O2DP 1.502(4) . ? P6D O3DP 1.508(4) . ? P6D O4DP 1.511(4) . ? P6D O1DP 1.616(3) . ? P6B O2BP 1.494(4) . ? P6B O4BP 1.503(4) . ? P6B O3BP 1.549(4) . ? P6B O1BP 1.612(3) . ? O6A C6A 1.364(6) . ? O1BP C6B 1.408(5) . ? O6C C6C 1.373(6) . ? O1DP C6D 1.406(6) . ? C6C C1C 1.395(7) . ? C6C C5C 1.407(7) . ? C5D C6D 1.388(7) . ? C5D C4D 1.395(7) . ? C5D C1DA 1.509(6) . ? C5B C6B 1.386(7) . ? C5B C4B 1.393(7) . ? C5B C1BC 1.513(7) . ? C2D C1D 1.385(7) . ? C2D C3D 1.388(8) . ? O1S C1S 1.391(8) . ? C3D C4D 1.372(7) . ? C4B C3B 1.378(8) . ? C4A C3A 1.370(7) . ? C4A C5A 1.397(7) . ? C1DA C1A 1.514(7) . ? C1B C2B 1.395(7) . ? C1B C6B 1.405(7) . ? C1B C1AB 1.513(7) . ? C6D C1D 1.407(7) . ? N2R C3R 1.365(9) . ? N2R C1R 1.382(8) . ? C4C C5C 1.391(7) . ? C4C C3C 1.399(7) . ? C1C C2C 1.402(7) . ? C1C C1BC 1.504(7) . ? C6A C1A 1.398(7) . ? C6A C5A 1.405(7) . ? C1D C1CD 1.515(7) . ? C2B C3B 1.379(7) . ? O2S C2S 1.434(8) . ? C5C C1CD 1.512(7) . ? C3C C2C 1.378(8) . ? C1A C2A 1.388(7) . ? C1R C6R 1.338(8) . ? C1R C1R 1.473(11) 3_666 ? C5A C1AB 1.518(7) . ? C6R C5R 1.395(11) . ? C2A C3A 1.397(8) . ? C3R C4R 1.344(13) . ? C4R C5R 1.375(14) . ? 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 O2DP P6D O3DP 115.2(2) . . ? O2DP P6D O4DP 112.6(2) . . ? O3DP P6D O4DP 109.9(2) . . ? O2DP P6D O1DP 109.6(2) . . ? O3DP P6D O1DP 100.7(2) . . ? O4DP P6D O1DP 107.9(2) . . ? O2BP P6B O4BP 114.9(2) . . ? O2BP P6B O3BP 109.4(2) . . ? O4BP P6B O3BP 112.0(2) . . ? O2BP P6B O1BP 110.6(2) . . ? O4BP P6B O1BP 103.0(2) . . ? O3BP P6B O1BP 106.4(2) . . ? C6B O1BP P6B 120.3(3) . . ? C6D O1DP P6D 119.6(3) . . ? O6C C6C C1C 119.9(4) . . ? O6C C6C C5C 117.7(4) . . ? C1C C6C C5C 122.5(4) . . ? C6D C5D C4D 117.3(4) . . ? C6D C5D C1DA 122.7(4) . . ? C4D C5D C1DA 119.9(4) . . ? C6B C5B C4B 117.6(5) . . ? C6B C5B C1BC 122.0(4) . . ? C4B C5B C1BC 120.2(4) . . ? C1D C2D C3D 121.1(5) . . ? C4D C3D C2D 120.3(5) . . ? C3B C4B C5B 120.8(4) . . ? C3D C4D C5D 121.1(5) . . ? C3A C4A C5A 121.6(5) . . ? C5D C1DA C1A 111.7(4) . . ? C2B C1B C6B 116.7(4) . . ? C2B C1B C1AB 120.2(5) . . ? C6B C1B C1AB 123.0(4) . . ? C5D C6D O1DP 118.8(4) . . ? C5D C6D C1D 122.9(4) . . ? O1DP C6D C1D 118.1(4) . . ? C3R N2R C1R 116.1(6) . . ? C5C C4C C3C 121.4(5) . . ? C6C C1C C2C 117.6(5) . . ? C6C C1C C1BC 121.4(4) . . ? C2C C1C C1BC 121.1(4) . . ? O6A C6A C1A 119.7(4) . . ? O6A C6A C5A 118.7(4) . . ? C1A C6A C5A 121.6(4) . . ? C2D C1D C6D 117.0(5) . . ? C2D C1D C1CD 120.3(4) . . ? C6D C1D C1CD 122.6(4) . . ? C1C C1BC C5B 113.6(4) . . ? C3B C2B C1B 121.2(5) . . ? C5B C6B C1B 123.0(4) . . ? C5B C6B O1BP 118.2(4) . . ? C1B C6B O1BP 118.8(4) . . ? C4C C5C C6C 117.5(5) . . ? C4C C5C C1CD 120.6(5) . . ? C6C C5C C1CD 121.9(4) . . ? C4B C3B C2B 120.4(5) . . ? C2C C3C C4C 119.4(4) . . ? C2A C1A C6A 118.2(5) . . ? C2A C1A C1DA 120.7(5) . . ? C6A C1A C1DA 121.2(4) . . ? C6R C1R N2R 122.8(6) . . ? C6R C1R C1R 119.2(7) . 3_666 ? N2R C1R C1R 117.9(6) . 3_666 ? C3C C2C C1C 121.6(5) . . ? C5C C1CD C1D 113.5(4) . . ? C4A C5A C6A 117.9(5) . . ? C4A C5A C1AB 121.0(5) . . ? C6A C5A C1AB 121.1(4) . . ? C1R C6R C5R 119.3(7) . . ? C1A C2A C3A 121.3(5) . . ? C1B C1AB C5A 112.4(4) . . ? C4A C3A C2A 119.5(5) . . ? C4R C3R N2R 123.5(8) . . ? C3R C4R C5R 119.3(8) . . ? C4R C5R C6R 119.0(7) . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 25.70 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.725 _refine_diff_density_min -0.828 _refine_diff_density_rms 0.095