data_1100687 _chemical_formula_moiety 'C22 H22 O2 P, I3' _chemical_formula_sum 'C22 H22 I3 O2 P' _chemical_formula_weight 730.07 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'I' 'I' -0.4742 1.8119 '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' _symmetry_space_group_name_Hall '-p1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.935(3) _cell_length_b 13.921(3) _cell_length_c 17.152(5) _cell_angle_alpha 89.795(9) _cell_angle_beta 78.487(9) _cell_angle_gamma 89.933(9) _cell_volume 2558.4(11) _cell_formula_units_Z 4 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 536 _cell_measurement_theta_min 1.37 _cell_measurement_theta_max 23.54 _exptl_crystal_description plate _exptl_crystal_colour corlorless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.895 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1376 _exptl_absorpt_coefficient_mu 3.742 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.247 _exptl_absorpt_correction_T_max 0.378 _exptl_absorpt_process_details '(SADABS; Bruker, 2000)' _diffrn_ambient_temperature 273(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 'bruker smart apex CCD area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19190 _diffrn_reflns_av_R_equivalents 0.0201 _diffrn_reflns_av_sigmaI/netI 0.0284 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.21 _diffrn_reflns_theta_max 25.10 _reflns_number_total 9019 _reflns_number_gt 6461 _reflns_threshold_expression I>2\s(I) __computing_data_collection 'SMART (Bruker, 2000)' _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^)+(0.1091P)^2^+2.4824P] 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 SHELXL _refine_ls_extinction_coef 0.00 _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 9019 _refine_ls_number_parameters 506 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0772 _refine_ls_R_factor_gt 0.0592 _refine_ls_wR_factor_ref 0.1969 _refine_ls_wR_factor_gt 0.1849 _refine_ls_goodness_of_fit_ref 1.141 _refine_ls_restrained_S_all 1.144 _refine_ls_shift/su_max 0.040 _refine_ls_shift/su_mean 0.016 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 I5 I 0.60686(6) 0.69100(5) 0.21778(4) 0.0854(2) Uani 1 1 d . . . I2 I 0.89302(5) 0.19091(5) 0.28219(4) 0.0859(3) Uani 1 1 d . . . I1 I 0.75138(7) 0.27489(6) 0.42948(5) 0.1026(3) Uani 1 1 d . . . I6 I 0.74846(7) 0.77496(6) 0.07054(5) 0.1025(3) Uani 1 1 d . . . I3 I 1.02964(7) 0.11514(6) 0.12997(5) 0.1025(3) Uani 1 1 d . . . I4 I 0.47024(7) 0.61516(6) 0.37013(5) 0.1021(3) Uani 1 1 d . . . P1 P 0.45501(15) 0.32677(12) 0.22794(9) 0.0420(4) Uani 1 1 d . . . P2 P 0.95516(15) 0.17316(12) 0.72790(9) 0.0420(4) Uani 1 1 d . . . O1 O 0.6841(5) 0.3694(5) 0.1070(3) 0.0763(16) Uani 1 1 d . . . O2 O 0.7937(5) 0.4357(5) 0.1902(4) 0.089(2) Uani 1 1 d . . . O3 O 1.1845(5) 0.1316(5) 0.6073(3) 0.0779(16) Uani 1 1 d . . . O4 O 1.2944(5) 0.0646(5) 0.6906(4) 0.091(2) Uani 1 1 d . . . C1 C 0.995(2) 0.414(2) 0.126(2) 0.39(3) Uani 1 1 d D . . H1A H 1.0632 0.4315 0.0843 0.590 Uiso 1 1 calc R . . H1B H 0.9754 0.3471 0.1210 0.590 Uiso 1 1 calc R . . H1C H 1.0190 0.4232 0.1768 0.590 Uiso 1 1 calc R . . C2 C 0.8926(12) 0.4692(14) 0.1225(9) 0.170(8) Uani 1 1 d D . . H2A H 0.8667 0.4600 0.0722 0.204 Uiso 1 1 calc R . . H2B H 0.9108 0.5367 0.1281 0.204 Uiso 1 1 calc R . . C3 C 0.6956(7) 0.3923(5) 0.1719(4) 0.0572(17) Uani 1 1 d . . . C4 C 0.5986(6) 0.3778(5) 0.2460(4) 0.0510(15) Uani 1 1 d . . . H4A H 0.5803 0.4392 0.2723 0.061 Uiso 1 1 calc R . . H4B H 0.6321 0.3358 0.2819 0.061 Uiso 1 1 calc R . . C5 C 0.4808(6) 0.2098(5) 0.1838(4) 0.0477(15) Uani 1 1 d . . . C6 C 0.5862(8) 0.1564(6) 0.1903(5) 0.067(2) Uani 1 1 d . . . H6A H 0.6454 0.1825 0.2161 0.080 Uiso 1 1 calc R . . C7 C 0.6036(9) 0.0663(6) 0.1591(6) 0.079(2) Uani 1 1 d . . . H7A H 0.6742 0.0314 0.1640 0.095 Uiso 1 1 calc R . . C8 C 0.5181(9) 0.0272(6) 0.1209(6) 0.077(2) Uani 1 1 d . . . H8A H 0.5321 -0.0335 0.0983 0.092 Uiso 1 1 calc R . . C9 C 0.4110(8) 0.0765(6) 0.1153(5) 0.067(2) Uani 1 1 d . . . H9A H 0.3515 0.0484 0.0907 0.081 Uiso 1 1 calc R . . C10 C 0.3921(7) 0.1688(5) 0.1469(4) 0.0558(17) Uani 1 1 d . . . H10A H 0.3202 0.2027 0.1432 0.067 Uiso 1 1 calc R . . C11 C 0.3511(6) 0.3171(4) 0.3229(4) 0.0447(14) Uani 1 1 d . . . C12 C 0.3925(7) 0.3240(7) 0.3940(4) 0.071(2) Uani 1 1 d . . . H12A H 0.4769 0.3333 0.3932 0.085 Uiso 1 1 calc R . . C13 C 0.3101(9) 0.3172(8) 0.4653(5) 0.082(3) Uani 1 1 d . . . H13A H 0.3382 0.3240 0.5127 0.099 Uiso 1 1 calc R . . C14 C 0.1864(8) 0.3006(6) 0.4666(5) 0.0646(19) Uani 1 1 d . . . H14A H 0.1311 0.2929 0.5150 0.078 Uiso 1 1 calc R . . C15 C 0.1450(7) 0.2954(6) 0.3985(5) 0.0619(19) Uani 1 1 d . . . H15A H 0.0601 0.2865 0.4005 0.074 Uiso 1 1 calc R . . C16 C 0.2249(6) 0.3029(5) 0.3247(4) 0.0543(16) Uani 1 1 d . . . H16A H 0.1947 0.2985 0.2779 0.065 Uiso 1 1 calc R . . C17 C 0.3852(6) 0.4052(4) 0.1663(4) 0.0457(14) Uani 1 1 d . . . C18 C 0.3191(9) 0.4821(5) 0.2010(5) 0.067(2) Uani 1 1 d . . . H18A H 0.3073 0.4908 0.2557 0.081 Uiso 1 1 calc R . . C19 C 0.2693(11) 0.5478(6) 0.1541(6) 0.085(3) Uani 1 1 d . . . H19A H 0.2245 0.6006 0.1776 0.102 Uiso 1 1 calc R . . C20 C 0.2863(9) 0.5345(6) 0.0744(6) 0.076(2) Uani 1 1 d . . . H20A H 0.2510 0.5775 0.0437 0.091 Uiso 1 1 calc R . . C21 C 0.3552(8) 0.4578(6) 0.0382(5) 0.065(2) Uani 1 1 d . . . H21A H 0.3688 0.4508 -0.0167 0.078 Uiso 1 1 calc R . . C22 C 0.4036(7) 0.3920(5) 0.0839(4) 0.0545(16) Uani 1 1 d . . . H22A H 0.4482 0.3392 0.0602 0.065 Uiso 1 1 calc R . . C23 C 1.476(3) 0.106(2) 0.599(2) 0.52(5) Uani 1 1 d D . . H23A H 1.5416 0.0852 0.5564 0.774 Uiso 1 1 calc R . . H23B H 1.5110 0.1284 0.6424 0.774 Uiso 1 1 calc R . . H23C H 1.4305 0.1575 0.5800 0.774 Uiso 1 1 calc R . . C24 C 1.3951(12) 0.0296(14) 0.6240(9) 0.155(7) Uani 1 1 d D . . H24A H 1.4404 -0.0230 0.6423 0.186 Uiso 1 1 calc R . . H24B H 1.3588 0.0068 0.5803 0.186 Uiso 1 1 calc R . . C25 C 1.1957(7) 0.1073(5) 0.6725(4) 0.0571(17) Uani 1 1 d . . . C26 C 1.0978(6) 0.1226(5) 0.7465(4) 0.0493(15) Uani 1 1 d . . . H26A H 1.1312 0.1649 0.7819 0.059 Uiso 1 1 calc R . . H26B H 1.0794 0.0614 0.7735 0.059 Uiso 1 1 calc R . . C27 C 0.8512(6) 0.1827(4) 0.8228(3) 0.0433(13) Uani 1 1 d . . . C28 C 0.8938(7) 0.1760(7) 0.8935(4) 0.071(2) Uani 1 1 d . . . H28A H 0.9781 0.1654 0.8924 0.085 Uiso 1 1 calc R . . C29 C 0.8117(9) 0.1850(8) 0.9655(5) 0.085(3) Uani 1 1 d . . . H29A H 0.8405 0.1811 1.0129 0.101 Uiso 1 1 calc R . . C30 C 0.6863(8) 0.1999(6) 0.9668(5) 0.066(2) Uani 1 1 d . . . H30A H 0.6309 0.2064 1.0152 0.079 Uiso 1 1 calc R . . C31 C 0.6435(7) 0.2052(6) 0.8983(5) 0.0608(18) Uani 1 1 d . . . H31A H 0.5586 0.2141 0.9002 0.073 Uiso 1 1 calc R . . C32 C 0.7246(6) 0.1974(5) 0.8247(4) 0.0534(16) Uani 1 1 d . . . H32A H 0.6948 0.2020 0.7777 0.064 Uiso 1 1 calc R . . C33 C 0.9810(6) 0.2903(5) 0.6836(4) 0.0465(14) Uani 1 1 d . . . C34 C 1.0869(8) 0.3430(6) 0.6902(5) 0.066(2) Uani 1 1 d . . . H34A H 1.1462 0.3163 0.7159 0.080 Uiso 1 1 calc R . . C35 C 1.1038(9) 0.4348(6) 0.6587(6) 0.081(3) Uani 1 1 d . . . H35A H 1.1742 0.4699 0.6635 0.097 Uiso 1 1 calc R . . C36 C 1.0182(9) 0.4735(6) 0.6210(6) 0.075(2) Uani 1 1 d . . . H36A H 1.0313 0.5345 0.5986 0.090 Uiso 1 1 calc R . . C37 C 0.9106(8) 0.4230(6) 0.6154(5) 0.068(2) Uani 1 1 d . . . H37A H 0.8513 0.4510 0.5904 0.082 Uiso 1 1 calc R . . C38 C 0.8916(6) 0.3314(5) 0.6467(4) 0.0536(16) Uani 1 1 d . . . H38A H 0.8196 0.2977 0.6432 0.064 Uiso 1 1 calc R . . C39 C 0.8856(6) 0.0952(5) 0.6663(4) 0.0464(14) Uani 1 1 d . . . C40 C 0.9041(7) 0.1082(5) 0.5839(4) 0.0551(17) Uani 1 1 d . . . H40A H 0.9491 0.1606 0.5597 0.066 Uiso 1 1 calc R . . C41 C 0.8539(8) 0.0412(6) 0.5382(5) 0.067(2) Uani 1 1 d . . . H41A H 0.8660 0.0488 0.4833 0.080 Uiso 1 1 calc R . . C42 C 0.7876(9) -0.0347(6) 0.5743(5) 0.073(2) Uani 1 1 d . . . H42A H 0.7548 -0.0790 0.5436 0.088 Uiso 1 1 calc R . . C43 C 0.7683(11) -0.0471(6) 0.6545(6) 0.087(3) Uani 1 1 d . . . H43A H 0.7223 -0.0994 0.6782 0.104 Uiso 1 1 calc R . . C44 C 0.8168(9) 0.0172(5) 0.7006(5) 0.068(2) Uani 1 1 d . . . H44A H 0.8031 0.0084 0.7554 0.082 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 I5 0.0652(4) 0.0970(5) 0.1056(5) -0.0268(4) -0.0445(3) 0.0084(3) I2 0.0655(4) 0.0967(5) 0.1067(5) 0.0264(4) -0.0447(3) -0.0083(3) I1 0.0809(5) 0.1309(6) 0.1022(6) 0.0194(4) -0.0333(4) 0.0098(4) I6 0.0810(5) 0.1307(6) 0.1022(6) -0.0196(4) -0.0329(4) -0.0100(4) I3 0.0929(5) 0.1237(6) 0.0951(5) 0.0277(4) -0.0297(4) 0.0077(4) I4 0.0921(5) 0.1236(6) 0.0951(5) -0.0282(4) -0.0290(4) -0.0073(4) P1 0.0412(8) 0.0541(9) 0.0314(8) 0.0031(6) -0.0090(6) -0.0037(7) P2 0.0407(8) 0.0540(9) 0.0320(8) -0.0039(6) -0.0093(6) 0.0042(7) O1 0.070(4) 0.111(4) 0.044(3) -0.002(3) -0.002(3) -0.017(3) O2 0.058(3) 0.136(5) 0.068(4) -0.005(4) 0.001(3) -0.039(4) O3 0.070(4) 0.116(5) 0.043(3) 0.004(3) 0.001(3) 0.018(3) O4 0.055(3) 0.142(6) 0.069(4) 0.001(4) 0.002(3) 0.042(3) C1 0.141(19) 0.35(4) 0.60(7) 0.25(4) 0.15(3) 0.09(2) C2 0.091(10) 0.28(2) 0.119(11) -0.038(12) 0.025(8) -0.083(13) C3 0.053(4) 0.068(4) 0.049(4) 0.005(3) -0.005(3) -0.003(3) C4 0.044(3) 0.068(4) 0.041(4) -0.002(3) -0.009(3) -0.013(3) C5 0.054(4) 0.055(4) 0.033(3) 0.004(3) -0.007(3) -0.004(3) C6 0.067(5) 0.070(5) 0.070(5) 0.005(4) -0.030(4) 0.004(4) C7 0.084(6) 0.063(5) 0.094(7) 0.007(4) -0.027(5) 0.019(4) C8 0.085(6) 0.055(4) 0.085(6) -0.001(4) -0.006(5) -0.004(4) C9 0.067(5) 0.067(5) 0.069(5) -0.013(4) -0.012(4) -0.011(4) C10 0.047(4) 0.068(4) 0.053(4) -0.004(3) -0.009(3) -0.001(3) C11 0.043(3) 0.052(3) 0.036(3) 0.005(3) -0.002(3) -0.003(3) C12 0.053(4) 0.117(7) 0.043(4) 0.010(4) -0.013(3) -0.024(4) C13 0.079(6) 0.135(8) 0.036(4) 0.008(4) -0.017(4) -0.026(5) C14 0.065(5) 0.077(5) 0.046(4) -0.001(3) 0.002(4) -0.010(4) C15 0.044(4) 0.075(5) 0.062(5) -0.004(4) 0.000(3) -0.004(3) C16 0.045(4) 0.072(4) 0.047(4) -0.001(3) -0.012(3) 0.000(3) C17 0.051(4) 0.050(3) 0.038(3) 0.006(3) -0.014(3) -0.007(3) C18 0.102(6) 0.057(4) 0.045(4) -0.007(3) -0.019(4) 0.013(4) C19 0.133(9) 0.054(4) 0.072(6) -0.005(4) -0.032(6) 0.022(5) C20 0.096(6) 0.062(5) 0.073(6) 0.017(4) -0.029(5) -0.002(4) C21 0.071(5) 0.082(5) 0.046(4) 0.014(4) -0.019(4) -0.011(4) C22 0.062(4) 0.060(4) 0.041(4) 0.003(3) -0.008(3) 0.007(3) C23 0.17(2) 0.43(5) 0.84(10) -0.44(6) 0.19(4) -0.14(3) C24 0.083(8) 0.26(2) 0.103(10) 0.038(11) 0.013(7) 0.046(11) C25 0.057(4) 0.063(4) 0.050(4) -0.005(3) -0.006(3) 0.004(3) C26 0.043(3) 0.068(4) 0.039(3) -0.001(3) -0.010(3) 0.012(3) C27 0.044(3) 0.056(4) 0.029(3) -0.007(2) -0.005(3) 0.005(3) C28 0.052(4) 0.117(7) 0.044(4) -0.005(4) -0.012(3) 0.021(4) C29 0.078(6) 0.140(8) 0.035(4) -0.004(4) -0.010(4) 0.026(5) C30 0.067(5) 0.074(5) 0.048(4) -0.002(3) 0.007(4) 0.012(4) C31 0.043(4) 0.076(5) 0.058(5) 0.004(4) 0.002(3) 0.007(3) C32 0.045(4) 0.069(4) 0.047(4) 0.002(3) -0.009(3) 0.003(3) C33 0.051(4) 0.053(3) 0.035(3) -0.004(3) -0.006(3) 0.002(3) C34 0.069(5) 0.071(5) 0.065(5) -0.005(4) -0.027(4) -0.007(4) C35 0.084(6) 0.065(5) 0.095(7) -0.009(5) -0.023(5) -0.018(4) C36 0.084(6) 0.057(4) 0.081(6) 0.000(4) -0.009(5) 0.002(4) C37 0.068(5) 0.069(5) 0.066(5) 0.013(4) -0.012(4) 0.013(4) C38 0.047(4) 0.061(4) 0.052(4) 0.004(3) -0.009(3) 0.005(3) C39 0.051(4) 0.051(3) 0.039(3) -0.004(3) -0.014(3) 0.007(3) C40 0.066(4) 0.062(4) 0.036(3) -0.004(3) -0.008(3) -0.006(3) C41 0.074(5) 0.085(5) 0.047(4) -0.016(4) -0.024(4) 0.006(4) C42 0.093(6) 0.060(4) 0.073(6) -0.021(4) -0.034(5) -0.004(4) C43 0.139(9) 0.052(4) 0.071(6) 0.002(4) -0.028(6) -0.025(5) C44 0.102(6) 0.056(4) 0.050(4) 0.004(3) -0.019(4) -0.014(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 I5 I6 2.9263(13) . ? I5 I4 2.9327(13) . ? I2 I1 2.9331(13) . ? I2 I3 2.9360(13) . ? P1 C17 1.790(6) . ? P1 C11 1.795(6) . ? P1 C5 1.796(7) . ? P1 C4 1.807(6) . ? P2 C39 1.790(7) . ? P2 C33 1.795(6) . ? P2 C27 1.795(6) . ? P2 C26 1.796(6) . ? O1 C3 1.189(9) . ? O2 C3 1.324(9) . ? O2 C2 1.494(13) . ? O3 C25 1.196(9) . ? O4 C25 1.321(9) . ? O4 C24 1.502(15) . ? C1 C2 1.376(17) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.498(10) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C10 1.384(10) . ? C5 C6 1.393(10) . ? C6 C7 1.364(12) . ? C6 H6A 0.9300 . ? C7 C8 1.359(13) . ? C7 H7A 0.9300 . ? C8 C9 1.376(13) . ? C8 H8A 0.9300 . ? C9 C10 1.396(11) . ? C9 H9A 0.9300 . ? C10 H10A 0.9300 . ? C11 C12 1.387(10) . ? C11 C16 1.388(9) . ? C12 C13 1.370(11) . ? C12 H12A 0.9300 . ? C13 C14 1.368(12) . ? C13 H13A 0.9300 . ? C14 C15 1.337(11) . ? C14 H14A 0.9300 . ? C15 C16 1.391(10) . ? C15 H15A 0.9300 . ? C16 H16A 0.9300 . ? C17 C18 1.361(10) . ? C17 C22 1.400(9) . ? C18 C19 1.396(11) . ? C18 H18A 0.9300 . ? C19 C20 1.356(13) . ? C19 H19A 0.9300 . ? C20 C21 1.381(13) . ? C20 H20A 0.9300 . ? C21 C22 1.376(10) . ? C21 H21A 0.9300 . ? C22 H22A 0.9300 . ? C23 C24 1.396(18) . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 C26 1.503(10) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.385(10) . ? C27 C32 1.393(9) . ? C28 C29 1.380(11) . ? C28 H28A 0.9300 . ? C29 C30 1.383(12) . ? C29 H29A 0.9300 . ? C30 C31 1.350(11) . ? C30 H30A 0.9300 . ? C31 C32 1.395(10) . ? C31 H31A 0.9300 . ? C32 H32A 0.9300 . ? C33 C38 1.388(9) . ? C33 C34 1.396(10) . ? C34 C35 1.384(12) . ? C34 H34A 0.9300 . ? C35 C36 1.350(13) . ? C35 H35A 0.9300 . ? C36 C37 1.390(12) . ? C36 H36A 0.9300 . ? C37 C38 1.382(10) . ? C37 H37A 0.9300 . ? C38 H38A 0.9300 . ? C39 C44 1.382(10) . ? C39 C40 1.399(9) . ? C40 C41 1.400(10) . ? C40 H40A 0.9300 . ? C41 C42 1.358(12) . ? C41 H41A 0.9300 . ? C42 C43 1.361(13) . ? C42 H42A 0.9300 . ? C43 C44 1.371(12) . ? C43 H43A 0.9300 . ? C44 H44A 0.9300 . ? 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 I6 I5 I4 176.88(3) . . ? I1 I2 I3 176.91(3) . . ? C17 P1 C11 108.2(3) . . ? C17 P1 C5 110.6(3) . . ? C11 P1 C5 109.5(3) . . ? C17 P1 C4 110.5(3) . . ? C11 P1 C4 106.7(3) . . ? C5 P1 C4 111.2(3) . . ? C39 P2 C33 110.6(3) . . ? C39 P2 C27 108.4(3) . . ? C33 P2 C27 109.4(3) . . ? C39 P2 C26 110.7(3) . . ? C33 P2 C26 111.1(3) . . ? C27 P2 C26 106.5(3) . . ? C3 O2 C2 116.9(8) . . ? C25 O4 C24 118.5(8) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.4 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C1 C2 O2 105.0(16) . . ? C1 C2 H2A 110.8 . . ? O2 C2 H2A 110.7 . . ? C1 C2 H2B 110.7 . . ? O2 C2 H2B 110.8 . . ? H2A C2 H2B 108.8 . . ? O1 C3 O2 126.1(7) . . ? O1 C3 C4 124.7(7) . . ? O2 C3 C4 109.2(6) . . ? C3 C4 P1 113.5(5) . . ? C3 C4 H4A 108.9 . . ? P1 C4 H4A 108.9 . . ? C3 C4 H4B 108.9 . . ? P1 C4 H4B 108.9 . . ? H4A C4 H4B 107.7 . . ? C10 C5 C6 118.8(7) . . ? C10 C5 P1 120.2(5) . . ? C6 C5 P1 120.8(6) . . ? C7 C6 C5 120.8(8) . . ? C7 C6 H6A 119.6 . . ? C5 C6 H6A 119.6 . . ? C8 C7 C6 120.3(8) . . ? C8 C7 H7A 119.8 . . ? C6 C7 H7A 119.8 . . ? C7 C8 C9 120.7(8) . . ? C7 C8 H8A 119.7 . . ? C9 C8 H8A 119.7 . . ? C8 C9 C10 119.5(8) . . ? C8 C9 H9A 120.2 . . ? C10 C9 H9A 120.2 . . ? C5 C10 C9 119.8(7) . . ? C5 C10 H10A 120.1 . . ? C9 C10 H10A 120.1 . . ? C12 C11 C16 119.2(6) . . ? C12 C11 P1 122.2(5) . . ? C16 C11 P1 118.5(5) . . ? C13 C12 C11 120.6(7) . . ? C13 C12 H12A 119.7 . . ? C11 C12 H12A 119.7 . . ? C14 C13 C12 119.9(8) . . ? C14 C13 H13A 120.1 . . ? C12 C13 H13A 120.1 . . ? C15 C14 C13 120.1(7) . . ? C15 C14 H14A 119.9 . . ? C13 C14 H14A 119.9 . . ? C14 C15 C16 122.0(7) . . ? C14 C15 H15A 119.0 . . ? C16 C15 H15A 119.0 . . ? C11 C16 C15 118.2(7) . . ? C11 C16 H16A 120.9 . . ? C15 C16 H16A 120.9 . . ? C18 C17 C22 120.3(6) . . ? C18 C17 P1 118.1(5) . . ? C22 C17 P1 121.4(5) . . ? C17 C18 C19 119.8(7) . . ? C17 C18 H18A 120.1 . . ? C19 C18 H18A 120.1 . . ? C20 C19 C18 119.8(8) . . ? C20 C19 H19A 120.1 . . ? C18 C19 H19A 120.1 . . ? C19 C20 C21 121.0(8) . . ? C19 C20 H20A 119.5 . . ? C21 C20 H20A 119.5 . . ? C22 C21 C20 119.7(7) . . ? C22 C21 H21A 120.1 . . ? C20 C21 H21A 120.2 . . ? C21 C22 C17 119.4(7) . . ? C21 C22 H22A 120.3 . . ? C17 C22 H22A 120.3 . . ? C24 C23 H23A 109.4 . . ? C24 C23 H23B 109.8 . . ? H23A C23 H23B 109.5 . . ? C24 C23 H23C 109.1 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C23 C24 O4 108.0(18) . . ? C23 C24 H24A 109.8 . . ? O4 C24 H24A 110.1 . . ? C23 C24 H24B 110.4 . . ? O4 C24 H24B 110.1 . . ? H24A C24 H24B 108.4 . . ? O3 C25 O4 125.8(7) . . ? O3 C25 C26 124.0(7) . . ? O4 C25 C26 110.2(6) . . ? C25 C26 P2 113.8(5) . . ? C25 C26 H26A 108.8 . . ? P2 C26 H26A 108.8 . . ? C25 C26 H26B 108.8 . . ? P2 C26 H26B 108.8 . . ? H26A C26 H26B 107.7 . . ? C28 C27 C32 119.7(6) . . ? C28 C27 P2 121.7(5) . . ? C32 C27 P2 118.5(5) . . ? C29 C28 C27 120.3(7) . . ? C29 C28 H28A 119.8 . . ? C27 C28 H28A 119.8 . . ? C28 C29 C30 119.6(8) . . ? C28 C29 H29A 120.2 . . ? C30 C29 H29A 120.2 . . ? C31 C30 C29 120.6(7) . . ? C31 C30 H30A 119.7 . . ? C29 C30 H30A 119.7 . . ? C30 C31 C32 121.0(7) . . ? C30 C31 H31A 119.5 . . ? C32 C31 H31A 119.5 . . ? C27 C32 C31 118.8(7) . . ? C27 C32 H32A 120.6 . . ? C31 C32 H32A 120.6 . . ? C38 C33 C34 119.5(6) . . ? C38 C33 P2 120.0(5) . . ? C34 C33 P2 120.4(6) . . ? C35 C34 C33 120.1(8) . . ? C35 C34 H34A 119.9 . . ? C33 C34 H34A 119.9 . . ? C36 C35 C34 120.1(8) . . ? C36 C35 H35A 119.9 . . ? C34 C35 H35A 119.9 . . ? C35 C36 C37 120.6(8) . . ? C35 C36 H36A 119.7 . . ? C37 C36 H36A 119.7 . . ? C38 C37 C36 120.2(8) . . ? C38 C37 H37A 119.9 . . ? C36 C37 H37A 119.9 . . ? C37 C38 C33 119.4(7) . . ? C37 C38 H38A 120.3 . . ? C33 C38 H38A 120.3 . . ? C44 C39 C40 119.0(6) . . ? C44 C39 P2 119.1(5) . . ? C40 C39 P2 121.8(5) . . ? C39 C40 C41 119.2(7) . . ? C39 C40 H40A 120.4 . . ? C41 C40 H40A 120.4 . . ? C42 C41 C40 119.9(7) . . ? C42 C41 H41A 120.1 . . ? C40 C41 H41A 120.1 . . ? C41 C42 C43 121.2(7) . . ? C41 C42 H42A 119.4 . . ? C43 C42 H42A 119.4 . . ? C42 C43 C44 120.1(8) . . ? C42 C43 H43A 119.9 . . ? C44 C43 H43A 119.9 . . ? C43 C44 C39 120.6(8) . . ? C43 C44 H44A 119.7 . . ? C39 C44 H44A 119.7 . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 25.10 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 2.130 _refine_diff_density_min -0.976 _refine_diff_density_rms 0.136