data_08173 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C98 H138 Cs4 N8 P4' _chemical_formula_weight 2083.68 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' 'Cs' 'Cs' -0.3680 2.1192 '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' 'P' 'P' 0.1023 0.0942 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 31.865(3) _cell_length_b 24.225(2) _cell_length_c 29.185(2) _cell_angle_alpha 90.00 _cell_angle_beta 112.1930(10) _cell_angle_gamma 90.00 _cell_volume 20860(3) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8268 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 29.01 _exptl_crystal_description irreg.bloc _exptl_crystal_colour gold _exptl_crystal_size_min 0.40 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_max 0.45 _exptl_crystal_density_diffrn 1.327 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8495 _exptl_absorpt_coefficient_mu 1.493 _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 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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 144341 _diffrn_reflns_av_R_equivalents 0.0509 _diffrn_reflns_av_sigmaI/netI 0.0441 _diffrn_reflns_limit_h_min -43 _diffrn_reflns_limit_h_max 43 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 1.17 _diffrn_reflns_theta_max 29.15 _reflns_number_total 27970 _reflns_number_gt 18122 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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. Platon squeeze program applied for solvent molecules that could not be refined ; _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^)+(0.0593P)^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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 27970 _refine_ls_number_parameters 1054 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0727 _refine_ls_R_factor_gt 0.0448 _refine_ls_wR_factor_ref 0.1236 _refine_ls_wR_factor_gt 0.1132 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 7.660 _refine_ls_shift/su_mean 0.046 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 P1_1 P 0.50932(3) -0.10653(4) 0.63277(4) 0.0582(3) Uani 1 1 d . . . N1_1 N 0.45716(8) -0.19404(11) 0.57493(10) 0.0487(7) Uani 1 1 d . . . C1_1 C 0.47871(9) -0.15746(13) 0.60212(10) 0.0378(7) Uani 1 1 d . . . C2_1 C 0.43061(9) -0.24107(12) 0.56826(11) 0.0382(7) Uani 1 1 d . . . C3_1 C 0.38272(9) -0.23646(13) 0.55450(11) 0.0421(7) Uani 1 1 d . . . C4_1 C 0.35764(10) -0.28466(14) 0.54400(12) 0.0505(8) Uani 1 1 d . . . H4A_1 H 0.3264 -0.2819 0.5348 0.061 Uiso 1 1 calc R . . C5_1 C 0.37623(10) -0.33669(14) 0.54633(13) 0.0512(8) Uani 1 1 d . A . C6_1 C 0.42328(10) -0.33990(13) 0.56052(13) 0.0534(9) Uani 1 1 d . . . H6A_1 H 0.4366 -0.3745 0.5631 0.064 Uiso 1 1 calc R . . C7_1 C 0.45094(9) -0.29366(13) 0.57086(12) 0.0433(7) Uani 1 1 d . . . C8_1 C 0.35910(10) -0.18015(14) 0.55165(13) 0.0532(9) Uani 1 1 d . . . C9_1 C 0.37471(12) -0.15285(15) 0.60285(13) 0.0600(9) Uani 1 1 d . . . H9A_1 H 0.3679 -0.1767 0.6254 0.090 Uiso 1 1 calc R . . H9B_1 H 0.3592 -0.1183 0.6004 0.090 Uiso 1 1 calc R . . H9C_1 H 0.4068 -0.1464 0.6148 0.090 Uiso 1 1 calc R . . C10_1 C 0.36830(13) -0.14128(15) 0.51500(13) 0.0659(11) Uani 1 1 d . . . H10A_1 H 0.4000 -0.1322 0.5271 0.099 Uiso 1 1 calc R . . H10B_1 H 0.3509 -0.1081 0.5115 0.099 Uiso 1 1 calc R . . H10C_1 H 0.3598 -0.1592 0.4834 0.099 Uiso 1 1 calc R . . C11_1 C 0.30708(12) -0.18669(18) 0.5338(2) 0.1024(18) Uani 1 1 d . . . H11A_1 H 0.2999 -0.2108 0.5560 0.154 Uiso 1 1 calc R . . H11B_1 H 0.2956 -0.2022 0.5011 0.154 Uiso 1 1 calc R . . H11C_1 H 0.2935 -0.1512 0.5333 0.154 Uiso 1 1 calc R . . C12_1 C 0.34759(11) -0.38979(15) 0.53433(17) 0.0658(11) Uani 1 1 d . . . C13_1 C 0.29840(19) -0.3807(3) 0.5192(4) 0.098(4) Uani 0.666(9) 1 d P A 1 H13A_1 H 0.2873 -0.3600 0.4889 0.147 Uiso 0.666(9) 1 calc PR A 1 H13B_1 H 0.2927 -0.3606 0.5446 0.147 Uiso 0.666(9) 1 calc PR A 1 H13C_1 H 0.2831 -0.4157 0.5142 0.147 Uiso 0.666(9) 1 calc PR A 1 C14_1 C 0.3577(2) -0.4226(3) 0.4952(3) 0.082(3) Uani 0.666(9) 1 d P A 1 H14A_1 H 0.3488 -0.4016 0.4652 0.123 Uiso 0.666(9) 1 calc PR A 1 H14B_1 H 0.3411 -0.4567 0.4890 0.123 Uiso 0.666(9) 1 calc PR A 1 H14C_1 H 0.3896 -0.4304 0.5068 0.123 Uiso 0.666(9) 1 calc PR A 1 C15_1 C 0.3631(3) -0.4263(3) 0.5837(3) 0.092(3) Uani 0.666(9) 1 d P A 1 H15A_1 H 0.3584 -0.4057 0.6095 0.138 Uiso 0.666(9) 1 calc PR A 1 H15B_1 H 0.3947 -0.4352 0.5938 0.138 Uiso 0.666(9) 1 calc PR A 1 H15C_1 H 0.3456 -0.4596 0.5775 0.138 Uiso 0.666(9) 1 calc PR A 1 C13'_1 C 0.3721(5) -0.4400(6) 0.5407(11) 0.138(12) Uani 0.334(9) 1 d P A 2 H13D_1 H 0.3849 -0.4428 0.5158 0.207 Uiso 0.334(9) 1 calc PR A 2 H13E_1 H 0.3520 -0.4705 0.5376 0.207 Uiso 0.334(9) 1 calc PR A 2 H13F_1 H 0.3960 -0.4405 0.5729 0.207 Uiso 0.334(9) 1 calc PR A 2 C14'_1 C 0.3169(6) -0.3892(7) 0.5635(7) 0.100(7) Uani 0.334(9) 1 d P A 2 H14D_1 H 0.2912 -0.3660 0.5470 0.150 Uiso 0.334(9) 1 calc PR A 2 H14E_1 H 0.3334 -0.3752 0.5961 0.150 Uiso 0.334(9) 1 calc PR A 2 H14F_1 H 0.3068 -0.4261 0.5657 0.150 Uiso 0.334(9) 1 calc PR A 2 C15'_1 C 0.3112(5) -0.3797(7) 0.4750(5) 0.101(7) Uani 0.334(9) 1 d P A 2 H15D_1 H 0.2958 -0.3450 0.4726 0.152 Uiso 0.334(9) 1 calc PR A 2 H15E_1 H 0.2893 -0.4090 0.4653 0.152 Uiso 0.334(9) 1 calc PR A 2 H15F_1 H 0.3278 -0.3792 0.4536 0.152 Uiso 0.334(9) 1 calc PR A 2 C16_1 C 0.50273(9) -0.30075(14) 0.58627(14) 0.0559(9) Uani 1 1 d . . . C17_1 C 0.51509(12) -0.36156(16) 0.5830(2) 0.1015(18) Uani 1 1 d . . . H17A_1 H 0.4986 -0.3752 0.5502 0.152 Uiso 1 1 calc R . . H17B_1 H 0.5074 -0.3829 0.6065 0.152 Uiso 1 1 calc R . . H17C_1 H 0.5470 -0.3646 0.5904 0.152 Uiso 1 1 calc R . . C18_1 C 0.52658(12) -0.28238(19) 0.64045(15) 0.0838(14) Uani 1 1 d . . . H18A_1 H 0.5206 -0.2440 0.6433 0.126 Uiso 1 1 calc R . . H18B_1 H 0.5587 -0.2880 0.6507 0.126 Uiso 1 1 calc R . . H18C_1 H 0.5154 -0.3037 0.6611 0.126 Uiso 1 1 calc R . . C19_1 C 0.52109(11) -0.26807(17) 0.55316(16) 0.0755(12) Uani 1 1 d . . . H19A_1 H 0.5048 -0.2782 0.5192 0.113 Uiso 1 1 calc R . . H19B_1 H 0.5527 -0.2762 0.5622 0.113 Uiso 1 1 calc R . . H19C_1 H 0.5174 -0.2293 0.5573 0.113 Uiso 1 1 calc R . . P2_1 P 0.49397(3) 0.10830(4) 0.62411(3) 0.0492(2) Uani 1 1 d . . . N2_1 N 0.50164(8) 0.21480(11) 0.58747(10) 0.0463(6) Uani 1 1 d . . . C20_1 C 0.49882(9) 0.17033(13) 0.60632(10) 0.0363(6) Uani 1 1 d . . . C21_1 C 0.50508(10) 0.27191(12) 0.59070(10) 0.0367(6) Uani 1 1 d . . . C22_1 C 0.54788(10) 0.29695(13) 0.60067(10) 0.0413(7) Uani 1 1 d . . . C23_1 C 0.54925(11) 0.35417(14) 0.60108(11) 0.0521(9) Uani 1 1 d . . . H23A_1 H 0.5772 0.3711 0.6081 0.063 Uiso 1 1 calc R . . C24_1 C 0.51219(11) 0.38731(13) 0.59181(12) 0.0508(8) Uani 1 1 d . . . C25_1 C 0.47087(11) 0.36130(13) 0.58144(11) 0.0473(8) Uani 1 1 d . . . H25A_1 H 0.4453 0.3832 0.5747 0.057 Uiso 1 1 calc R . . C26_1 C 0.46563(10) 0.30444(12) 0.58051(10) 0.0376(6) Uani 1 1 d . . . C27_1 C 0.59202(10) 0.26314(15) 0.61196(12) 0.0496(8) Uani 1 1 d . . . C28_1 C 0.58790(12) 0.2223(2) 0.57066(14) 0.0781(13) Uani 1 1 d . . . H28A_1 H 0.5659 0.1946 0.5691 0.117 Uiso 1 1 calc R . . H28B_1 H 0.6167 0.2051 0.5772 0.117 Uiso 1 1 calc R . . H28C_1 H 0.5785 0.2416 0.5396 0.117 Uiso 1 1 calc R . . C29_1 C 0.60405(11) 0.23139(16) 0.66056(12) 0.0612(10) Uani 1 1 d . . . H29A_1 H 0.5804 0.2055 0.6576 0.092 Uiso 1 1 calc R . . H29B_1 H 0.6072 0.2568 0.6869 0.092 Uiso 1 1 calc R . . H29C_1 H 0.6321 0.2120 0.6677 0.092 Uiso 1 1 calc R . . C30_1 C 0.63340(12) 0.30037(19) 0.61901(17) 0.0859(14) Uani 1 1 d . . . H30A_1 H 0.6375 0.3260 0.6455 0.129 Uiso 1 1 calc R . . H30B_1 H 0.6284 0.3203 0.5890 0.129 Uiso 1 1 calc R . . H30C_1 H 0.6600 0.2779 0.6270 0.129 Uiso 1 1 calc R . . C31_1 C 0.51621(16) 0.45075(16) 0.59279(16) 0.0779(13) Uani 1 1 d . . . C32_1 C 0.5489(2) 0.4706(2) 0.5718(4) 0.210(5) Uani 1 1 d . . . H32A_1 H 0.5534 0.5096 0.5775 0.315 Uiso 1 1 calc R . . H32B_1 H 0.5373 0.4635 0.5369 0.315 Uiso 1 1 calc R . . H32C_1 H 0.5773 0.4518 0.5874 0.315 Uiso 1 1 calc R . . C33_1 C 0.5381(5) 0.4688(2) 0.6451(3) 0.371(10) Uani 1 1 d . . . H33A_1 H 0.5704 0.4689 0.6546 0.557 Uiso 1 1 calc R . . H33B_1 H 0.5300 0.4439 0.6660 0.557 Uiso 1 1 calc R . . H33C_1 H 0.5280 0.5054 0.6485 0.557 Uiso 1 1 calc R . . C34_1 C 0.47373(18) 0.47799(19) 0.5652(4) 0.237(6) Uani 1 1 d . . . H34A_1 H 0.4796 0.5146 0.5565 0.356 Uiso 1 1 calc R . . H34B_1 H 0.4558 0.4800 0.5852 0.356 Uiso 1 1 calc R . . H34C_1 H 0.4576 0.4574 0.5357 0.356 Uiso 1 1 calc R . . C35_1 C 0.41797(10) 0.27989(13) 0.56886(11) 0.0427(7) Uani 1 1 d . . . C36_1 C 0.41577(12) 0.25186(15) 0.61511(14) 0.0600(9) Uani 1 1 d . . . H36A_1 H 0.4231 0.2782 0.6415 0.090 Uiso 1 1 calc R . . H36B_1 H 0.4371 0.2220 0.6249 0.090 Uiso 1 1 calc R . . H36C_1 H 0.3858 0.2378 0.6078 0.090 Uiso 1 1 calc R . . C37_1 C 0.38096(11) 0.32510(15) 0.55357(14) 0.0628(10) Uani 1 1 d . . . H37A_1 H 0.3819 0.3449 0.5255 0.094 Uiso 1 1 calc R . . H37B_1 H 0.3862 0.3502 0.5806 0.094 Uiso 1 1 calc R . . H37C_1 H 0.3517 0.3082 0.5451 0.094 Uiso 1 1 calc R . . C38_1 C 0.40494(11) 0.23838(16) 0.52604(13) 0.0643(10) Uani 1 1 d . . . H38A_1 H 0.4073 0.2557 0.4975 0.096 Uiso 1 1 calc R . . H38B_1 H 0.3743 0.2262 0.5182 0.096 Uiso 1 1 calc R . . H38C_1 H 0.4250 0.2073 0.5356 0.096 Uiso 1 1 calc R . . P3_1 P 0.42634(3) -0.01128(4) 0.46528(3) 0.0487(2) Uani 1 1 d . . . N3_1 N 0.34276(8) 0.00982(10) 0.38564(9) 0.0418(6) Uani 1 1 d . . . C39_1 C 0.37705(10) 0.00130(12) 0.42248(10) 0.0365(6) Uani 1 1 d . . . C40_1 C 0.29895(9) 0.03166(12) 0.36699(9) 0.0354(6) Uani 1 1 d . . . C41_1 C 0.29154(10) 0.08922(13) 0.36792(11) 0.0433(7) Uani 1 1 d . . . C42_1 C 0.24696(10) 0.10800(13) 0.34750(11) 0.0467(8) Uani 1 1 d . . . H42A_1 H 0.2418 0.1457 0.3484 0.056 Uiso 1 1 calc R . . C43_1 C 0.21001(10) 0.07364(14) 0.32602(11) 0.0452(7) Uani 1 1 d . B . C44_1 C 0.21884(10) 0.01754(14) 0.32485(11) 0.0427(7) Uani 1 1 d . . . H44A_1 H 0.1945 -0.0062 0.3103 0.051 Uiso 1 1 calc R . . C45_1 C 0.26227(9) -0.00495(12) 0.34429(10) 0.0360(6) Uani 1 1 d . . . C46_1 C 0.33032(11) 0.13091(14) 0.39149(13) 0.0543(9) Uani 1 1 d . . . C47_1 C 0.36917(11) 0.12498(15) 0.37176(14) 0.0616(10) Uani 1 1 d . . . H47A_1 H 0.3565 0.1233 0.3363 0.092 Uiso 1 1 calc R . . H47B_1 H 0.3859 0.0918 0.3847 0.092 Uiso 1 1 calc R . . H47C_1 H 0.3891 0.1562 0.3822 0.092 Uiso 1 1 calc R . . C48_1 C 0.34963(12) 0.12383(17) 0.44844(13) 0.0731(12) Uani 1 1 d . . . H48A_1 H 0.3263 0.1316 0.4609 0.110 Uiso 1 1 calc R . . H48B_1 H 0.3745 0.1489 0.4630 0.110 Uiso 1 1 calc R . . H48C_1 H 0.3600 0.0866 0.4567 0.110 Uiso 1 1 calc R . . C49_1 C 0.31354(14) 0.19084(15) 0.38036(18) 0.0857(14) Uani 1 1 d . . . H49A_1 H 0.2904 0.1975 0.3933 0.129 Uiso 1 1 calc R . . H49B_1 H 0.3014 0.1967 0.3452 0.129 Uiso 1 1 calc R . . H49C_1 H 0.3384 0.2157 0.3957 0.129 Uiso 1 1 calc R . . C50_1 C 0.16099(11) 0.09565(17) 0.30529(14) 0.0604(10) Uani 1 1 d . . . C51_1 C 0.1576(3) 0.1580(3) 0.3104(5) 0.086(4) Uani 0.546(11) 1 d P B 1 H51A_1 H 0.1708 0.1763 0.2900 0.130 Uiso 0.546(11) 1 calc PR B 1 H51B_1 H 0.1735 0.1685 0.3443 0.130 Uiso 0.546(11) 1 calc PR B 1 H51C_1 H 0.1263 0.1684 0.3002 0.130 Uiso 0.546(11) 1 calc PR B 1 C52_1 C 0.1345(3) 0.0684(4) 0.3369(4) 0.074(3) Uani 0.546(11) 1 d P B 1 H52A_1 H 0.1348 0.0289 0.3340 0.112 Uiso 0.546(11) 1 calc PR B 1 H52B_1 H 0.1037 0.0812 0.3245 0.112 Uiso 0.546(11) 1 calc PR B 1 H52C_1 H 0.1491 0.0787 0.3710 0.112 Uiso 0.546(11) 1 calc PR B 1 C53_1 C 0.1362(2) 0.0766(4) 0.2527(3) 0.068(3) Uani 0.546(11) 1 d P B 1 H53A_1 H 0.1511 0.0911 0.2321 0.103 Uiso 0.546(11) 1 calc PR B 1 H53B_1 H 0.1055 0.0896 0.2410 0.103 Uiso 0.546(11) 1 calc PR B 1 H53C_1 H 0.1364 0.0370 0.2516 0.103 Uiso 0.546(11) 1 calc PR B 1 C51'_1 C 0.1265(4) 0.0501(6) 0.2798(7) 0.138(8) Uani 0.454(11) 1 d P B 2 H51D_1 H 0.1260 0.0439 0.2471 0.206 Uiso 0.454(11) 1 calc PR B 2 H51E_1 H 0.0969 0.0613 0.2777 0.206 Uiso 0.454(11) 1 calc PR B 2 H51F_1 H 0.1350 0.0166 0.2986 0.206 Uiso 0.454(11) 1 calc PR B 2 C52'_1 C 0.1574(4) 0.1382(7) 0.2622(5) 0.126(7) Uani 0.454(11) 1 d P B 2 H52D_1 H 0.1821 0.1639 0.2740 0.189 Uiso 0.454(11) 1 calc PR B 2 H52E_1 H 0.1292 0.1578 0.2525 0.189 Uiso 0.454(11) 1 calc PR B 2 H52F_1 H 0.1587 0.1184 0.2343 0.189 Uiso 0.454(11) 1 calc PR B 2 C53'_1 C 0.1518(5) 0.1252(10) 0.3451(5) 0.166(12) Uani 0.454(11) 1 d P B 2 H53D_1 H 0.1639 0.1619 0.3483 0.249 Uiso 0.454(11) 1 calc PR B 2 H53E_1 H 0.1659 0.1058 0.3758 0.249 Uiso 0.454(11) 1 calc PR B 2 H53F_1 H 0.1197 0.1270 0.3369 0.249 Uiso 0.454(11) 1 calc PR B 2 C54_1 C 0.26885(10) -0.06785(12) 0.34117(11) 0.0408(7) Uani 1 1 d . . . C55_1 C 0.28852(12) -0.09376(14) 0.39292(12) 0.0578(9) Uani 1 1 d . . . H55A_1 H 0.2681 -0.0877 0.4096 0.087 Uiso 1 1 calc R . . H55B_1 H 0.3172 -0.0771 0.4116 0.087 Uiso 1 1 calc R . . H55C_1 H 0.2925 -0.1327 0.3900 0.087 Uiso 1 1 calc R . . C56_1 C 0.22386(12) -0.09714(15) 0.31326(16) 0.0754(12) Uani 1 1 d . . . H56A_1 H 0.2032 -0.0901 0.3295 0.113 Uiso 1 1 calc R . . H56B_1 H 0.2290 -0.1361 0.3128 0.113 Uiso 1 1 calc R . . H56C_1 H 0.2111 -0.0835 0.2799 0.113 Uiso 1 1 calc R . . C57_1 C 0.30015(12) -0.08076(14) 0.31353(13) 0.0576(9) Uani 1 1 d . . . H57A_1 H 0.3302 -0.0679 0.3326 0.086 Uiso 1 1 calc R . . H57B_1 H 0.2890 -0.0625 0.2820 0.086 Uiso 1 1 calc R . . H57C_1 H 0.3008 -0.1199 0.3087 0.086 Uiso 1 1 calc R . . P4_1 P 0.56608(3) -0.01760(4) 0.78503(3) 0.0482(2) Uani 1 1 d . . . N4_1 N 0.65252(7) 0.01428(10) 0.78774(9) 0.0408(6) Uani 1 1 d . . . C58_1 C 0.61665(9) 0.00071(11) 0.79042(10) 0.0335(6) Uani 1 1 d . . . C59_1 C 0.69529(8) 0.03774(11) 0.80968(9) 0.0310(6) Uani 1 1 d . . . C60_1 C 0.73379(9) 0.00341(12) 0.81961(10) 0.0342(6) Uani 1 1 d . . . C61_1 C 0.77636(9) 0.02802(14) 0.83746(11) 0.0442(7) Uani 1 1 d . . . H61A_1 H 0.8017 0.0057 0.8442 0.053 Uiso 1 1 calc R . . C62_1 C 0.78266(10) 0.08375(15) 0.84564(12) 0.0505(8) Uani 1 1 d . C . C63_1 C 0.74430(10) 0.11629(13) 0.83595(11) 0.0458(7) Uani 1 1 d . . . H63A_1 H 0.7482 0.1541 0.8416 0.055 Uiso 1 1 calc R . . C64_1 C 0.70022(9) 0.09541(12) 0.81822(9) 0.0348(6) Uani 1 1 d . . . C65_1 C 0.72963(9) -0.05989(12) 0.81184(11) 0.0397(7) Uani 1 1 d . . . C66_1 C 0.70784(12) -0.08655(14) 0.84501(12) 0.0551(9) Uani 1 1 d . . . H66A_1 H 0.6778 -0.0722 0.8366 0.083 Uiso 1 1 calc R . . H66B_1 H 0.7257 -0.0783 0.8790 0.083 Uiso 1 1 calc R . . H66C_1 H 0.7064 -0.1258 0.8402 0.083 Uiso 1 1 calc R . . C67_1 C 0.70142(13) -0.07383(14) 0.75715(11) 0.0591(9) Uani 1 1 d . . . H67A_1 H 0.6705 -0.0632 0.7493 0.089 Uiso 1 1 calc R . . H67B_1 H 0.7029 -0.1128 0.7520 0.089 Uiso 1 1 calc R . . H67C_1 H 0.7134 -0.0542 0.7362 0.089 Uiso 1 1 calc R . . C68_1 C 0.77634(11) -0.08781(15) 0.82488(15) 0.0683(11) Uani 1 1 d . . . H68A_1 H 0.7723 -0.1268 0.8193 0.102 Uiso 1 1 calc R . . H68B_1 H 0.7947 -0.0811 0.8590 0.102 Uiso 1 1 calc R . . H68C_1 H 0.7911 -0.0728 0.8044 0.102 Uiso 1 1 calc R . . C69_1 C 0.83080(12) 0.10890(19) 0.86562(18) 0.0760(12) Uani 1 1 d . . . C70_1 C 0.8577(4) 0.0908(5) 0.8342(3) 0.079(3) Uani 0.614(8) 1 d P C 1 H70A_1 H 0.8419 0.1020 0.8005 0.118 Uiso 0.614(8) 1 calc PR C 1 H70B_1 H 0.8610 0.0514 0.8357 0.118 Uiso 0.614(8) 1 calc PR C 1 H70C_1 H 0.8872 0.1077 0.8469 0.118 Uiso 0.614(8) 1 calc PR C 1 C71_1 C 0.85991(19) 0.0777(4) 0.9173(2) 0.072(2) Uani 0.614(8) 1 d P C 1 H71A_1 H 0.8603 0.0387 0.9115 0.108 Uiso 0.614(8) 1 calc PR C 1 H71B_1 H 0.8462 0.0843 0.9410 0.108 Uiso 0.614(8) 1 calc PR C 1 H71C_1 H 0.8904 0.0915 0.9300 0.108 Uiso 0.614(8) 1 calc PR C 1 C72_1 C 0.8346(2) 0.1660(3) 0.8748(6) 0.137(7) Uani 0.614(8) 1 d P C 1 H72A_1 H 0.8126 0.1851 0.8473 0.206 Uiso 0.614(8) 1 calc PR C 1 H72B_1 H 0.8645 0.1780 0.8789 0.206 Uiso 0.614(8) 1 calc PR C 1 H72C_1 H 0.8292 0.1738 0.9043 0.206 Uiso 0.614(8) 1 calc PR C 1 C70'_1 C 0.8342(7) 0.1435(11) 0.9083(6) 0.184(15) Uani 0.386(8) 1 d P C 2 H70D_1 H 0.8177 0.1771 0.8968 0.276 Uiso 0.386(8) 1 calc PR C 2 H70E_1 H 0.8655 0.1519 0.9270 0.276 Uiso 0.386(8) 1 calc PR C 2 H70F_1 H 0.8218 0.1240 0.9289 0.276 Uiso 0.386(8) 1 calc PR C 2 C71'_1 C 0.8266(4) 0.1625(6) 0.8247(5) 0.102(6) Uani 0.386(8) 1 d P C 2 H71D_1 H 0.7981 0.1601 0.7972 0.153 Uiso 0.386(8) 1 calc PR C 2 H71E_1 H 0.8509 0.1599 0.8130 0.153 Uiso 0.386(8) 1 calc PR C 2 H71F_1 H 0.8284 0.1971 0.8413 0.153 Uiso 0.386(8) 1 calc PR C 2 C72'_1 C 0.8594(8) 0.0748(12) 0.8486(16) 0.31(3) Uani 0.386(8) 1 d P C 2 H72D_1 H 0.8870 0.0662 0.8760 0.458 Uiso 0.386(8) 1 calc PR C 2 H72E_1 H 0.8665 0.0944 0.8238 0.458 Uiso 0.386(8) 1 calc PR C 2 H72F_1 H 0.8438 0.0412 0.8347 0.458 Uiso 0.386(8) 1 calc PR C 2 C73_1 C 0.65969(10) 0.13442(12) 0.80955(11) 0.0417(7) Uani 1 1 d . . . C74_1 C 0.67379(12) 0.19562(14) 0.81565(15) 0.0652(10) Uani 1 1 d . . . H74A_1 H 0.6962 0.2015 0.8482 0.098 Uiso 1 1 calc R . . H74B_1 H 0.6478 0.2182 0.8111 0.098 Uiso 1 1 calc R . . H74C_1 H 0.6862 0.2053 0.7914 0.098 Uiso 1 1 calc R . . C75_1 C 0.63812(11) 0.12195(15) 0.84773(11) 0.0512(8) Uani 1 1 d . . . H75A_1 H 0.6602 0.1278 0.8805 0.077 Uiso 1 1 calc R . . H75B_1 H 0.6280 0.0843 0.8443 0.077 Uiso 1 1 calc R . . H75C_1 H 0.6127 0.1461 0.8421 0.077 Uiso 1 1 calc R . . C76_1 C 0.62328(10) 0.12923(13) 0.75685(11) 0.0461(7) Uani 1 1 d . . . H76A_1 H 0.6015 0.1584 0.7512 0.069 Uiso 1 1 calc R . . H76B_1 H 0.6083 0.0942 0.7534 0.069 Uiso 1 1 calc R . . H76C_1 H 0.6374 0.1319 0.7331 0.069 Uiso 1 1 calc R . . N5_1 N 0.30917(11) 0.00552(14) 0.53367(11) 0.0663(9) Uani 1 1 d . . . C77_1 C 0.28640(16) 0.02087(19) 0.56080(14) 0.0752(12) Uani 1 1 d . . . H77A_1 H 0.3000 0.0160 0.5949 0.090 Uiso 1 1 calc R . . C78_1 C 0.24471(17) 0.04321(18) 0.54243(17) 0.0799(13) Uani 1 1 d . . . H78A_1 H 0.2300 0.0527 0.5634 0.096 Uiso 1 1 calc R . . C79_1 C 0.22406(14) 0.05185(17) 0.49233(17) 0.0724(11) Uani 1 1 d . . . H79A_1 H 0.1954 0.0677 0.4787 0.087 Uiso 1 1 calc R . . C80_1 C 0.24724(13) 0.03625(16) 0.46313(13) 0.0620(10) Uani 1 1 d . . . H80A_1 H 0.2347 0.0409 0.4290 0.074 Uiso 1 1 calc R . . C81_1 C 0.28907(13) 0.01376(17) 0.48571(13) 0.0661(11) Uani 1 1 d . . . H81A_1 H 0.3047 0.0034 0.4658 0.079 Uiso 1 1 calc R . . N6_1 N 0.42138(17) -0.2313(2) 0.72811(17) 0.1080(14) Uani 1 1 d . . . C82_1 C 0.4031(4) -0.2693(3) 0.6897(3) 0.179(4) Uani 1 1 d . . . H82A_1 H 0.4204 -0.2830 0.6728 0.214 Uiso 1 1 calc R . . C83_1 C 0.3550(6) -0.2873(5) 0.6763(4) 0.230(8) Uani 1 1 d . . . H83A_1 H 0.3400 -0.3110 0.6501 0.276 Uiso 1 1 calc R . . C84_1 C 0.3362(5) -0.2660(5) 0.7055(5) 0.251(8) Uani 1 1 d . . . H84A_1 H 0.3071 -0.2788 0.6994 0.302 Uiso 1 1 calc R . . C85_1 C 0.3517(3) -0.2295(3) 0.7422(4) 0.172(3) Uani 1 1 d . . . H85A_1 H 0.3350 -0.2151 0.7595 0.206 Uiso 1 1 calc R . . C86_1 C 0.3952(2) -0.2163(3) 0.7506(2) 0.123(2) Uani 1 1 d . . . H86A_1 H 0.4086 -0.1925 0.7771 0.148 Uiso 1 1 calc R . . N7_1 N 0.5000 0.24318(19) 0.7500 0.0725(13) Uani 1 2 d S . . C87_1 C 0.51562(15) 0.27160(19) 0.72093(14) 0.0744(12) Uani 1 1 d . . . H87A_1 H 0.5269 0.2522 0.7006 0.089 Uiso 1 1 calc R . . C88_1 C 0.51588(14) 0.3278(2) 0.71951(14) 0.0743(12) Uani 1 1 d . . . H88A_1 H 0.5266 0.3463 0.6982 0.089 Uiso 1 1 calc R . . C89_1 C 0.5000 0.3565(3) 0.7500 0.0833(19) Uani 1 2 d S . . H89A_1 H 0.5000 0.3949 0.7500 0.100 Uiso 1 2 calc SR . . Cs1_2 Cs 0.414633(8) -0.006059(10) 0.585410(8) 0.05596(7) Uani 1 1 d . . . Cs2_2 Cs 0.509236(7) -0.119668(9) 0.505101(7) 0.04795(6) Uani 1 1 d . . . Cs3_2 Cs 0.5000 -0.144581(16) 0.7500 0.07138(11) Uani 1 2 d S . . Cs4_2 Cs 0.585076(6) 0.006657(8) 0.668074(6) 0.03889(6) Uani 1 1 d . . . Cs5_2 Cs 0.5000 0.113085(13) 0.7500 0.04937(8) Uani 1 2 d S . . 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 P1_1 0.0585(5) 0.0624(7) 0.0532(5) -0.0221(5) 0.0206(4) -0.0250(5) N1_1 0.0442(14) 0.0376(15) 0.0570(16) -0.0020(13) 0.0107(13) -0.0064(12) C1_1 0.0341(14) 0.0446(18) 0.0365(15) 0.0024(14) 0.0152(12) -0.0018(13) C2_1 0.0356(14) 0.0345(16) 0.0429(16) 0.0034(13) 0.0130(12) -0.0038(13) C3_1 0.0342(14) 0.0374(17) 0.0508(18) -0.0017(14) 0.0115(13) 0.0038(13) C4_1 0.0296(14) 0.047(2) 0.071(2) 0.0001(17) 0.0140(15) 0.0029(14) C5_1 0.0356(15) 0.0392(19) 0.074(2) 0.0017(17) 0.0152(16) -0.0028(14) C6_1 0.0336(15) 0.0332(17) 0.088(3) 0.0061(17) 0.0170(16) 0.0017(13) C7_1 0.0291(13) 0.0359(17) 0.0600(19) 0.0077(15) 0.0112(13) 0.0032(13) C8_1 0.0403(16) 0.0408(19) 0.071(2) -0.0028(17) 0.0122(16) 0.0091(14) C9_1 0.064(2) 0.055(2) 0.075(2) 0.0024(19) 0.042(2) 0.0106(18) C10_1 0.087(3) 0.049(2) 0.053(2) 0.0069(18) 0.016(2) 0.031(2) C11_1 0.045(2) 0.061(3) 0.181(5) -0.019(3) 0.019(3) 0.017(2) C12_1 0.0417(18) 0.042(2) 0.110(3) 0.000(2) 0.025(2) -0.0097(16) C13_1 0.040(3) 0.058(4) 0.180(11) 0.003(6) 0.023(5) -0.014(3) C14_1 0.069(5) 0.051(4) 0.120(6) -0.007(4) 0.028(4) -0.019(4) C15_1 0.074(5) 0.059(5) 0.138(7) 0.026(5) 0.035(5) -0.016(4) C13'_1 0.073(10) 0.029(7) 0.29(4) 0.017(14) 0.048(17) -0.013(7) C14'_1 0.102(14) 0.091(12) 0.109(13) -0.025(11) 0.042(11) -0.066(11) C15'_1 0.088(10) 0.113(13) 0.098(11) -0.040(10) 0.030(9) -0.075(10) C16_1 0.0289(14) 0.042(2) 0.088(3) 0.0120(19) 0.0116(16) 0.0041(14) C17_1 0.0362(19) 0.049(2) 0.204(6) 0.007(3) 0.029(3) 0.0158(18) C18_1 0.0418(19) 0.101(4) 0.081(3) 0.022(3) -0.0087(19) 0.011(2) C19_1 0.0441(19) 0.082(3) 0.109(3) 0.016(3) 0.039(2) 0.0107(19) P2_1 0.0726(6) 0.0347(5) 0.0436(5) 0.0036(4) 0.0255(4) -0.0015(4) N2_1 0.0566(16) 0.0330(15) 0.0562(16) -0.0007(13) 0.0292(13) -0.0042(12) C20_1 0.0385(15) 0.0401(18) 0.0341(14) -0.0080(13) 0.0180(12) -0.0023(13) C21_1 0.0497(16) 0.0315(16) 0.0316(14) -0.0011(12) 0.0184(13) -0.0069(13) C22_1 0.0463(16) 0.0432(19) 0.0330(15) 0.0049(13) 0.0133(13) -0.0066(14) C23_1 0.0522(18) 0.043(2) 0.0514(19) 0.0125(16) 0.0088(15) -0.0159(16) C24_1 0.061(2) 0.0329(18) 0.0515(19) 0.0080(15) 0.0134(16) -0.0058(16) C25_1 0.0555(18) 0.0354(18) 0.0446(17) 0.0021(14) 0.0115(15) -0.0001(15) C26_1 0.0477(16) 0.0341(16) 0.0327(14) 0.0001(12) 0.0170(13) -0.0039(13) C27_1 0.0431(17) 0.058(2) 0.0462(18) 0.0100(16) 0.0152(14) -0.0038(15) C28_1 0.053(2) 0.121(4) 0.062(2) -0.002(2) 0.0233(19) 0.017(2) C29_1 0.053(2) 0.071(3) 0.053(2) 0.0150(19) 0.0131(17) 0.0080(18) C30_1 0.051(2) 0.092(3) 0.115(4) 0.029(3) 0.033(2) -0.009(2) C31_1 0.104(3) 0.037(2) 0.077(3) 0.006(2) 0.017(2) -0.019(2) C32_1 0.134(5) 0.060(4) 0.444(15) 0.088(6) 0.119(7) -0.011(4) C33_1 0.88(3) 0.040(3) 0.095(5) -0.016(4) 0.078(10) -0.074(9) C34_1 0.079(4) 0.033(3) 0.552(17) 0.056(6) 0.063(6) 0.010(3) C35_1 0.0448(16) 0.0368(17) 0.0516(18) -0.0095(15) 0.0239(14) -0.0059(14) C36_1 0.066(2) 0.053(2) 0.079(3) 0.0078(19) 0.047(2) 0.0011(18) C37_1 0.0509(19) 0.058(2) 0.075(2) -0.003(2) 0.0194(18) 0.0050(17) C38_1 0.0483(19) 0.073(3) 0.071(2) -0.033(2) 0.0217(18) -0.0170(18) P3_1 0.0504(5) 0.0575(6) 0.0304(4) 0.0020(4) 0.0064(4) 0.0047(4) N3_1 0.0370(12) 0.0457(16) 0.0385(13) -0.0108(12) 0.0096(11) 0.0017(11) C39_1 0.0467(16) 0.0358(17) 0.0309(14) -0.0058(12) 0.0190(13) -0.0050(13) C40_1 0.0391(14) 0.0407(17) 0.0276(13) -0.0031(12) 0.0139(12) 0.0008(13) C41_1 0.0485(17) 0.0406(18) 0.0417(16) -0.0100(14) 0.0182(14) -0.0005(14) C42_1 0.0540(18) 0.0386(18) 0.0495(18) -0.0051(15) 0.0217(15) 0.0042(15) C43_1 0.0452(16) 0.049(2) 0.0395(16) 0.0003(15) 0.0141(14) 0.0060(15) C44_1 0.0383(15) 0.049(2) 0.0399(16) -0.0020(14) 0.0137(13) -0.0008(14) C45_1 0.0410(15) 0.0380(17) 0.0284(14) -0.0010(12) 0.0123(12) -0.0031(13) C46_1 0.0521(18) 0.0373(19) 0.069(2) -0.0162(17) 0.0175(17) -0.0036(15) C47_1 0.058(2) 0.048(2) 0.076(2) -0.0157(19) 0.0226(19) -0.0185(17) C48_1 0.065(2) 0.073(3) 0.070(2) -0.046(2) 0.013(2) -0.004(2) C49_1 0.080(3) 0.038(2) 0.134(4) -0.025(2) 0.035(3) -0.012(2) C50_1 0.0479(19) 0.066(3) 0.063(2) 0.004(2) 0.0161(17) 0.0190(18) C51_1 0.053(4) 0.058(5) 0.132(11) 0.000(5) 0.016(5) 0.021(4) C52_1 0.056(4) 0.093(7) 0.087(7) 0.008(6) 0.041(4) 0.015(5) C53_1 0.039(4) 0.098(8) 0.059(5) -0.006(5) 0.008(3) 0.010(4) C51'_1 0.042(6) 0.118(12) 0.21(2) 0.010(12) -0.003(8) 0.021(7) C52'_1 0.089(8) 0.172(17) 0.115(12) 0.071(12) 0.037(8) 0.072(10) C53'_1 0.089(9) 0.32(3) 0.091(9) -0.023(14) 0.038(8) 0.110(15) C54_1 0.0448(16) 0.0365(17) 0.0413(16) 0.0005(13) 0.0164(13) -0.0040(13) C55_1 0.075(2) 0.045(2) 0.056(2) 0.0125(17) 0.0268(19) 0.0014(18) C56_1 0.062(2) 0.045(2) 0.099(3) -0.005(2) 0.008(2) -0.0121(18) C57_1 0.083(2) 0.0403(19) 0.064(2) -0.0087(17) 0.043(2) -0.0047(18) P4_1 0.0390(4) 0.0626(6) 0.0466(5) -0.0017(4) 0.0201(4) -0.0128(4) N4_1 0.0321(12) 0.0412(15) 0.0485(14) -0.0077(12) 0.0145(11) -0.0041(11) C58_1 0.0399(14) 0.0339(16) 0.0256(13) 0.0010(11) 0.0109(12) 0.0032(12) C59_1 0.0321(13) 0.0349(16) 0.0257(13) -0.0016(11) 0.0107(11) -0.0029(12) C60_1 0.0334(13) 0.0419(17) 0.0282(13) 0.0010(12) 0.0126(11) -0.0002(12) C61_1 0.0302(14) 0.051(2) 0.0473(17) -0.0035(15) 0.0098(13) 0.0012(14) C62_1 0.0358(15) 0.056(2) 0.0542(19) -0.0095(17) 0.0109(14) -0.0104(15) C63_1 0.0503(17) 0.0387(18) 0.0462(17) -0.0087(14) 0.0156(14) -0.0121(15) C64_1 0.0358(14) 0.0390(17) 0.0291(13) -0.0013(12) 0.0118(11) -0.0037(12) C65_1 0.0419(15) 0.0370(17) 0.0410(16) 0.0026(13) 0.0163(13) 0.0018(13) C66_1 0.069(2) 0.046(2) 0.054(2) 0.0110(17) 0.0279(18) 0.0024(17) C67_1 0.088(3) 0.042(2) 0.0483(19) -0.0095(16) 0.0274(19) -0.0008(19) C68_1 0.056(2) 0.052(2) 0.099(3) 0.004(2) 0.031(2) 0.0185(18) C69_1 0.0427(19) 0.082(3) 0.097(3) -0.018(3) 0.018(2) -0.027(2) C70_1 0.061(5) 0.108(9) 0.075(5) -0.030(5) 0.035(4) -0.045(5) C71_1 0.034(3) 0.092(6) 0.071(4) -0.005(4) -0.002(3) -0.018(3) C72_1 0.043(4) 0.051(5) 0.29(2) -0.028(8) 0.025(7) -0.024(4) C70'_1 0.151(18) 0.25(3) 0.087(11) 0.009(14) -0.028(10) -0.17(2) C71'_1 0.091(8) 0.152(14) 0.084(9) -0.076(9) 0.058(7) -0.090(9) C72'_1 0.065(12) 0.111(19) 0.75(8) 0.00(3) 0.16(3) -0.030(12) C73_1 0.0448(16) 0.0309(16) 0.0482(17) -0.0042(14) 0.0162(14) 0.0013(13) C74_1 0.069(2) 0.039(2) 0.084(3) -0.0167(19) 0.024(2) 0.0007(18) C75_1 0.0563(19) 0.053(2) 0.0465(18) -0.0143(16) 0.0222(16) 0.0046(16) C76_1 0.0465(16) 0.0442(19) 0.0445(17) 0.0055(15) 0.0138(14) 0.0145(15) N5_1 0.074(2) 0.084(2) 0.0402(16) -0.0011(15) 0.0214(15) -0.0128(17) C77_1 0.103(3) 0.088(3) 0.040(2) -0.014(2) 0.033(2) -0.034(3) C78_1 0.109(4) 0.077(3) 0.083(3) -0.029(3) 0.071(3) -0.025(3) C79_1 0.069(2) 0.055(3) 0.099(3) -0.003(2) 0.038(2) -0.005(2) C80_1 0.073(2) 0.069(3) 0.0421(19) 0.0031(18) 0.0194(18) -0.006(2) C81_1 0.075(3) 0.089(3) 0.0401(19) -0.0065(19) 0.0289(19) -0.003(2) N6_1 0.123(4) 0.119(4) 0.088(3) 0.001(3) 0.047(3) -0.017(3) C82_1 0.327(13) 0.091(5) 0.127(6) 0.028(5) 0.096(7) -0.015(7) C83_1 0.353(18) 0.148(10) 0.139(9) -0.003(6) 0.036(9) -0.152(12) C84_1 0.334(17) 0.141(9) 0.223(14) -0.037(9) 0.042(12) -0.165(11) C85_1 0.149(7) 0.111(6) 0.280(11) 0.053(7) 0.110(7) 0.019(5) C86_1 0.114(5) 0.128(6) 0.122(5) 0.034(4) 0.037(4) -0.007(4) N7_1 0.113(4) 0.063(3) 0.049(2) 0.000 0.039(3) 0.000 C87_1 0.095(3) 0.081(3) 0.051(2) 0.000(2) 0.033(2) -0.003(3) C88_1 0.076(3) 0.083(3) 0.059(2) 0.009(2) 0.020(2) -0.016(2) C89_1 0.086(4) 0.052(4) 0.079(4) 0.000 -0.007(4) 0.000 Cs1_2 0.06510(14) 0.05839(15) 0.04266(12) -0.00628(10) 0.01840(10) -0.01176(11) Cs2_2 0.06424(13) 0.04579(13) 0.03405(10) -0.00062(9) 0.01883(9) 0.00198(10) Cs3_2 0.0800(2) 0.0582(2) 0.0837(2) 0.000 0.0398(2) 0.000 Cs4_2 0.04231(10) 0.04441(12) 0.03033(9) -0.00595(8) 0.01416(8) -0.00551(8) Cs5_2 0.05050(16) 0.0573(2) 0.04635(16) 0.000 0.02509(13) 0.000 _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_1 C1_1 1.617(3) . ? N1_1 C1_1 1.215(4) . ? N1_1 C2_1 1.388(4) . ? C2_1 C7_1 1.418(4) . ? C2_1 C3_1 1.428(4) . ? C3_1 C4_1 1.383(4) . ? C3_1 C8_1 1.545(4) . ? C4_1 C5_1 1.383(4) . ? C5_1 C6_1 1.399(4) . ? C5_1 C12_1 1.539(4) . ? C6_1 C7_1 1.386(4) . ? C7_1 C16_1 1.547(4) . ? C8_1 C10_1 1.534(5) . ? C8_1 C9_1 1.535(5) . ? C8_1 C11_1 1.546(5) . ? C12_1 C13'_1 1.419(16) . ? C12_1 C13_1 1.476(7) . ? C12_1 C14'_1 1.518(15) . ? C12_1 C14_1 1.522(8) . ? C12_1 C15_1 1.601(8) . ? C12_1 C15'_1 1.700(15) . ? C16_1 C19_1 1.526(5) . ? C16_1 C18_1 1.539(5) . ? C16_1 C17_1 1.537(5) . ? P2_1 C20_1 1.616(3) . ? N2_1 C20_1 1.228(4) . ? N2_1 C21_1 1.388(4) . ? C21_1 C22_1 1.419(4) . ? C21_1 C26_1 1.417(4) . ? C22_1 C23_1 1.387(4) . ? C22_1 C27_1 1.552(4) . ? C23_1 C24_1 1.368(5) . ? C24_1 C25_1 1.386(4) . ? C24_1 C31_1 1.542(5) . ? C25_1 C26_1 1.387(4) . ? C26_1 C35_1 1.545(4) . ? C27_1 C28_1 1.526(5) . ? C27_1 C29_1 1.530(4) . ? C27_1 C30_1 1.546(5) . ? C31_1 C34_1 1.446(7) . ? C31_1 C32_1 1.475(8) . ? C31_1 C33_1 1.485(8) . ? C35_1 C38_1 1.534(4) . ? C35_1 C36_1 1.536(4) . ? C35_1 C37_1 1.546(4) . ? P3_1 C39_1 1.624(3) . ? N3_1 C39_1 1.227(3) . ? N3_1 C40_1 1.397(3) . ? C40_1 C41_1 1.416(4) . ? C40_1 C45_1 1.417(4) . ? C41_1 C42_1 1.393(4) . ? C41_1 C46_1 1.542(4) . ? C42_1 C43_1 1.384(4) . ? C43_1 C44_1 1.391(4) . ? C43_1 C50_1 1.542(4) . ? C44_1 C45_1 1.393(4) . ? C45_1 C54_1 1.545(4) . ? C46_1 C49_1 1.539(5) . ? C46_1 C48_1 1.549(5) . ? C46_1 C47_1 1.557(5) . ? C50_1 C53'_1 1.484(12) . ? C50_1 C53_1 1.508(8) . ? C50_1 C51_1 1.526(8) . ? C50_1 C51'_1 1.537(13) . ? C50_1 C52'_1 1.595(12) . ? C50_1 C52_1 1.610(8) . ? C54_1 C56_1 1.530(4) . ? C54_1 C57_1 1.533(4) . ? C54_1 C55_1 1.534(4) . ? P4_1 C58_1 1.621(3) . ? N4_1 C58_1 1.220(3) . ? N4_1 C59_1 1.390(3) . ? C59_1 C60_1 1.418(4) . ? C59_1 C64_1 1.418(4) . ? C60_1 C61_1 1.390(4) . ? C60_1 C65_1 1.548(4) . ? C61_1 C62_1 1.373(4) . ? C62_1 C63_1 1.391(4) . ? C62_1 C69_1 1.545(4) . ? C63_1 C64_1 1.396(4) . ? C64_1 C73_1 1.542(4) . ? C65_1 C66_1 1.531(4) . ? C65_1 C67_1 1.545(4) . ? C65_1 C68_1 1.546(4) . ? C69_1 C70'_1 1.47(2) . ? C69_1 C72_1 1.404(9) . ? C69_1 C72'_1 1.45(3) . ? C69_1 C70_1 1.537(11) . ? C69_1 C71_1 1.629(8) . ? C69_1 C71'_1 1.735(15) . ? C73_1 C76_1 1.543(4) . ? C73_1 C74_1 1.540(4) . ? C73_1 C75_1 1.544(4) . ? N5_1 C77_1 1.314(5) . ? N5_1 C81_1 1.316(4) . ? C77_1 C78_1 1.344(6) . ? C78_1 C79_1 1.374(6) . ? C79_1 C80_1 1.375(5) . ? C80_1 C81_1 1.358(5) . ? N6_1 C86_1 1.292(7) . ? N6_1 C82_1 1.396(9) . ? C82_1 C83_1 1.496(15) . ? C83_1 C84_1 1.317(19) . ? C84_1 C85_1 1.332(12) . ? C85_1 C86_1 1.351(8) . ? N7_1 C87_1 1.327(5) . ? N7_1 C87_1 1.327(5) 2_656 ? C87_1 C88_1 1.362(6) . ? C88_1 C89_1 1.368(5) . ? C89_1 C88_1 1.368(5) 2_656 ? 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 C1_1 N1_1 C2_1 148.7(3) . . ? N1_1 C1_1 P1_1 172.9(3) . . ? N1_1 C2_1 C7_1 119.2(2) . . ? N1_1 C2_1 C3_1 120.3(3) . . ? C7_1 C2_1 C3_1 120.2(3) . . ? C4_1 C3_1 C2_1 117.6(3) . . ? C4_1 C3_1 C8_1 120.3(3) . . ? C2_1 C3_1 C8_1 122.1(3) . . ? C5_1 C4_1 C3_1 123.9(3) . . ? C4_1 C5_1 C6_1 117.2(3) . . ? C4_1 C5_1 C12_1 123.0(3) . . ? C6_1 C5_1 C12_1 119.9(3) . . ? C7_1 C6_1 C5_1 122.8(3) . . ? C6_1 C7_1 C2_1 118.3(3) . . ? C6_1 C7_1 C16_1 119.6(3) . . ? C2_1 C7_1 C16_1 122.0(3) . . ? C10_1 C8_1 C9_1 109.7(3) . . ? C10_1 C8_1 C11_1 106.9(3) . . ? C9_1 C8_1 C11_1 106.5(3) . . ? C10_1 C8_1 C3_1 111.2(3) . . ? C9_1 C8_1 C3_1 110.8(3) . . ? C11_1 C8_1 C3_1 111.5(3) . . ? C13'_1 C12_1 C13_1 129.6(7) . . ? C13'_1 C12_1 C14'_1 112.0(13) . . ? C13_1 C12_1 C14'_1 48.0(7) . . ? C13'_1 C12_1 C14_1 52.2(12) . . ? C13_1 C12_1 C14_1 110.8(6) . . ? C14'_1 C12_1 C14_1 142.0(6) . . ? C13'_1 C12_1 C5_1 115.9(6) . . ? C13_1 C12_1 C5_1 114.5(4) . . ? C14'_1 C12_1 C5_1 108.4(6) . . ? C14_1 C12_1 C5_1 109.4(4) . . ? C13'_1 C12_1 C15_1 56.1(11) . . ? C13_1 C12_1 C15_1 106.5(5) . . ? C14'_1 C12_1 C15_1 63.0(8) . . ? C14_1 C12_1 C15_1 107.8(5) . . ? C5_1 C12_1 C15_1 107.5(4) . . ? C13'_1 C12_1 C15'_1 112.8(13) . . ? C13_1 C12_1 C15'_1 55.6(6) . . ? C14'_1 C12_1 C15'_1 103.5(9) . . ? C14_1 C12_1 C15'_1 64.4(7) . . ? C5_1 C12_1 C15'_1 103.2(5) . . ? C15_1 C12_1 C15'_1 149.0(6) . . ? C19_1 C16_1 C18_1 110.0(3) . . ? C19_1 C16_1 C17_1 106.9(3) . . ? C18_1 C16_1 C17_1 107.5(3) . . ? C19_1 C16_1 C7_1 112.4(3) . . ? C18_1 C16_1 C7_1 109.0(3) . . ? C17_1 C16_1 C7_1 111.0(3) . . ? C20_1 N2_1 C21_1 149.4(3) . . ? N2_1 C20_1 P2_1 172.5(3) . . ? N2_1 C21_1 C22_1 119.0(3) . . ? N2_1 C21_1 C26_1 119.9(3) . . ? C22_1 C21_1 C26_1 120.9(3) . . ? C23_1 C22_1 C21_1 117.0(3) . . ? C23_1 C22_1 C27_1 120.2(3) . . ? C21_1 C22_1 C27_1 122.8(3) . . ? C24_1 C23_1 C22_1 124.3(3) . . ? C23_1 C24_1 C25_1 117.0(3) . . ? C23_1 C24_1 C31_1 121.5(3) . . ? C25_1 C24_1 C31_1 121.5(3) . . ? C24_1 C25_1 C26_1 123.6(3) . . ? C25_1 C26_1 C21_1 117.2(3) . . ? C25_1 C26_1 C35_1 119.2(3) . . ? C21_1 C26_1 C35_1 123.6(3) . . ? C28_1 C27_1 C29_1 108.9(3) . . ? C28_1 C27_1 C30_1 107.3(3) . . ? C29_1 C27_1 C30_1 105.5(3) . . ? C28_1 C27_1 C22_1 111.9(3) . . ? C29_1 C27_1 C22_1 110.6(3) . . ? C30_1 C27_1 C22_1 112.3(3) . . ? C34_1 C31_1 C32_1 106.2(5) . . ? C34_1 C31_1 C33_1 114.5(8) . . ? C32_1 C31_1 C33_1 101.5(7) . . ? C34_1 C31_1 C24_1 113.0(4) . . ? C32_1 C31_1 C24_1 112.6(4) . . ? C33_1 C31_1 C24_1 108.5(4) . . ? C38_1 C35_1 C36_1 109.7(3) . . ? C38_1 C35_1 C26_1 111.9(2) . . ? C36_1 C35_1 C26_1 110.1(3) . . ? C38_1 C35_1 C37_1 106.7(3) . . ? C36_1 C35_1 C37_1 106.5(3) . . ? C26_1 C35_1 C37_1 111.7(3) . . ? C39_1 N3_1 C40_1 146.5(3) . . ? N3_1 C39_1 P3_1 171.1(3) . . ? N3_1 C40_1 C41_1 121.0(3) . . ? N3_1 C40_1 C45_1 118.2(3) . . ? C41_1 C40_1 C45_1 120.7(3) . . ? C42_1 C41_1 C40_1 117.6(3) . . ? C42_1 C41_1 C46_1 119.5(3) . . ? C40_1 C41_1 C46_1 122.8(3) . . ? C43_1 C42_1 C41_1 123.6(3) . . ? C42_1 C43_1 C44_1 117.0(3) . . ? C42_1 C43_1 C50_1 122.2(3) . . ? C44_1 C43_1 C50_1 120.8(3) . . ? C43_1 C44_1 C45_1 123.5(3) . . ? C44_1 C45_1 C40_1 117.6(3) . . ? C44_1 C45_1 C54_1 119.8(3) . . ? C40_1 C45_1 C54_1 122.6(3) . . ? C49_1 C46_1 C41_1 111.6(3) . . ? C49_1 C46_1 C48_1 107.2(3) . . ? C41_1 C46_1 C48_1 109.4(3) . . ? C49_1 C46_1 C47_1 105.7(3) . . ? C41_1 C46_1 C47_1 112.9(3) . . ? C48_1 C46_1 C47_1 109.7(3) . . ? C53'_1 C50_1 C53_1 139.6(6) . . ? C53'_1 C50_1 C51_1 53.4(9) . . ? C53_1 C50_1 C51_1 111.9(6) . . ? C53'_1 C50_1 C43_1 109.2(5) . . ? C53_1 C50_1 C43_1 110.9(4) . . ? C51_1 C50_1 C43_1 113.7(4) . . ? C53'_1 C50_1 C51'_1 114.2(10) . . ? C53_1 C50_1 C51'_1 44.3(7) . . ? C51_1 C50_1 C51'_1 133.9(6) . . ? C43_1 C50_1 C51'_1 112.1(5) . . ? C53'_1 C50_1 C52'_1 109.1(10) . . ? C53_1 C50_1 C52'_1 62.7(7) . . ? C51_1 C50_1 C52'_1 56.7(7) . . ? C43_1 C50_1 C52'_1 107.0(5) . . ? C51'_1 C50_1 C52'_1 104.9(9) . . ? C53'_1 C50_1 C52_1 56.6(9) . . ? C53_1 C50_1 C52_1 105.8(5) . . ? C51_1 C50_1 C52_1 106.2(6) . . ? C43_1 C50_1 C52_1 107.9(4) . . ? C51'_1 C50_1 C52_1 63.2(8) . . ? C52'_1 C50_1 C52_1 145.0(5) . . ? C56_1 C54_1 C57_1 106.9(3) . . ? C56_1 C54_1 C55_1 106.7(3) . . ? C57_1 C54_1 C55_1 109.2(3) . . ? C56_1 C54_1 C45_1 111.6(3) . . ? C57_1 C54_1 C45_1 111.2(2) . . ? C55_1 C54_1 C45_1 111.1(2) . . ? C58_1 N4_1 C59_1 149.3(3) . . ? N4_1 C58_1 P4_1 171.4(3) . . ? N4_1 C59_1 C60_1 118.5(3) . . ? N4_1 C59_1 C64_1 120.6(2) . . ? C60_1 C59_1 C64_1 120.8(2) . . ? C61_1 C60_1 C59_1 118.1(3) . . ? C61_1 C60_1 C65_1 119.8(3) . . ? C59_1 C60_1 C65_1 122.1(2) . . ? C62_1 C61_1 C60_1 123.0(3) . . ? C61_1 C62_1 C63_1 117.6(3) . . ? C61_1 C62_1 C69_1 120.8(3) . . ? C63_1 C62_1 C69_1 121.6(3) . . ? C62_1 C63_1 C64_1 123.7(3) . . ? C63_1 C64_1 C59_1 116.8(3) . . ? C63_1 C64_1 C73_1 120.1(3) . . ? C59_1 C64_1 C73_1 123.0(2) . . ? C66_1 C65_1 C67_1 109.6(3) . . ? C66_1 C65_1 C68_1 106.5(3) . . ? C67_1 C65_1 C68_1 106.8(3) . . ? C66_1 C65_1 C60_1 111.1(2) . . ? C67_1 C65_1 C60_1 110.6(2) . . ? C68_1 C65_1 C60_1 112.1(2) . . ? C70'_1 C69_1 C72_1 45.9(8) . . ? C70'_1 C69_1 C72'_1 139.4(16) . . ? C72_1 C69_1 C72'_1 127.3(11) . . ? C70'_1 C69_1 C70_1 142.0(8) . . ? C72_1 C69_1 C70_1 111.5(8) . . ? C72'_1 C69_1 C70_1 21.3(16) . . ? C70'_1 C69_1 C62_1 106.8(7) . . ? C72_1 C69_1 C62_1 117.4(4) . . ? C72'_1 C69_1 C62_1 108.0(11) . . ? C70_1 C69_1 C62_1 111.2(5) . . ? C70'_1 C69_1 C71_1 69.3(10) . . ? C72_1 C69_1 C71_1 107.7(7) . . ? C72'_1 C69_1 C71_1 80.9(16) . . ? C70_1 C69_1 C71_1 99.7(6) . . ? C62_1 C69_1 C71_1 107.7(4) . . ? C70'_1 C69_1 C71'_1 96.8(9) . . ? C72_1 C69_1 C71'_1 51.2(7) . . ? C72'_1 C69_1 C71'_1 94.9(15) . . ? C70_1 C69_1 C71'_1 73.7(7) . . ? C62_1 C69_1 C71'_1 103.1(5) . . ? C71_1 C69_1 C71'_1 148.7(5) . . ? C76_1 C73_1 C74_1 105.7(3) . . ? C76_1 C73_1 C75_1 109.3(2) . . ? C74_1 C73_1 C75_1 107.1(3) . . ? C76_1 C73_1 C64_1 112.4(2) . . ? C74_1 C73_1 C64_1 112.4(3) . . ? C75_1 C73_1 C64_1 109.6(2) . . ? C77_1 N5_1 C81_1 116.1(4) . . ? N5_1 C77_1 C78_1 124.2(4) . . ? C77_1 C78_1 C79_1 119.3(4) . . ? C78_1 C79_1 C80_1 117.7(4) . . ? C81_1 C80_1 C79_1 117.9(4) . . ? N5_1 C81_1 C80_1 124.8(4) . . ? C86_1 N6_1 C82_1 116.0(7) . . ? N6_1 C82_1 C83_1 118.5(9) . . ? C84_1 C83_1 C82_1 112.8(11) . . ? C83_1 C84_1 C85_1 131.2(16) . . ? C84_1 C85_1 C86_1 110.3(10) . . ? N6_1 C86_1 C85_1 131.0(8) . . ? C87_1 N7_1 C87_1 117.5(5) . 2_656 ? N7_1 C87_1 C88_1 123.1(4) . . ? C89_1 C88_1 C87_1 118.7(4) . . ? C88_1 C89_1 C88_1 118.9(6) . 2_656 ? 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 C2_1 N1_1 C1_1 P1_1 173.6(19) . . . . ? C1_1 N1_1 C2_1 C7_1 -98.8(6) . . . . ? C1_1 N1_1 C2_1 C3_1 86.9(6) . . . . ? N1_1 C2_1 C3_1 C4_1 174.2(3) . . . . ? C7_1 C2_1 C3_1 C4_1 -0.1(5) . . . . ? N1_1 C2_1 C3_1 C8_1 -6.4(5) . . . . ? C7_1 C2_1 C3_1 C8_1 179.4(3) . . . . ? C2_1 C3_1 C4_1 C5_1 0.3(5) . . . . ? C8_1 C3_1 C4_1 C5_1 -179.1(3) . . . . ? C3_1 C4_1 C5_1 C6_1 0.4(6) . . . . ? C3_1 C4_1 C5_1 C12_1 -179.8(4) . . . . ? C4_1 C5_1 C6_1 C7_1 -1.6(6) . . . . ? C12_1 C5_1 C6_1 C7_1 178.7(4) . . . . ? C5_1 C6_1 C7_1 C2_1 1.8(5) . . . . ? C5_1 C6_1 C7_1 C16_1 -179.9(3) . . . . ? N1_1 C2_1 C7_1 C6_1 -175.3(3) . . . . ? C3_1 C2_1 C7_1 C6_1 -1.0(5) . . . . ? N1_1 C2_1 C7_1 C16_1 6.5(5) . . . . ? C3_1 C2_1 C7_1 C16_1 -179.2(3) . . . . ? C4_1 C3_1 C8_1 C10_1 -122.1(3) . . . . ? C2_1 C3_1 C8_1 C10_1 58.4(4) . . . . ? C4_1 C3_1 C8_1 C9_1 115.5(3) . . . . ? C2_1 C3_1 C8_1 C9_1 -63.9(4) . . . . ? C4_1 C3_1 C8_1 C11_1 -2.9(5) . . . . ? C2_1 C3_1 C8_1 C11_1 177.6(3) . . . . ? C4_1 C5_1 C12_1 C13'_1 -177.3(15) . . . . ? C6_1 C5_1 C12_1 C13'_1 2.5(15) . . . . ? C4_1 C5_1 C12_1 C13_1 1.1(7) . . . . ? C6_1 C5_1 C12_1 C13_1 -179.2(6) . . . . ? C4_1 C5_1 C12_1 C14'_1 -50.4(10) . . . . ? C6_1 C5_1 C12_1 C14'_1 129.4(9) . . . . ? C4_1 C5_1 C12_1 C14_1 126.1(5) . . . . ? C6_1 C5_1 C12_1 C14_1 -54.1(6) . . . . ? C4_1 C5_1 C12_1 C15_1 -117.1(5) . . . . ? C6_1 C5_1 C12_1 C15_1 62.7(6) . . . . ? C4_1 C5_1 C12_1 C15'_1 59.0(8) . . . . ? C6_1 C5_1 C12_1 C15'_1 -121.3(7) . . . . ? C6_1 C7_1 C16_1 C19_1 124.7(4) . . . . ? C2_1 C7_1 C16_1 C19_1 -57.2(5) . . . . ? C6_1 C7_1 C16_1 C18_1 -113.2(4) . . . . ? C2_1 C7_1 C16_1 C18_1 65.0(4) . . . . ? C6_1 C7_1 C16_1 C17_1 5.1(5) . . . . ? C2_1 C7_1 C16_1 C17_1 -176.8(4) . . . . ? C21_1 N2_1 C20_1 P2_1 172.2(16) . . . . ? C20_1 N2_1 C21_1 C22_1 102.0(6) . . . . ? C20_1 N2_1 C21_1 C26_1 -82.5(6) . . . . ? N2_1 C21_1 C22_1 C23_1 176.8(3) . . . . ? C26_1 C21_1 C22_1 C23_1 1.5(4) . . . . ? N2_1 C21_1 C22_1 C27_1 -4.6(4) . . . . ? C26_1 C21_1 C22_1 C27_1 -179.9(3) . . . . ? C21_1 C22_1 C23_1 C24_1 -1.1(5) . . . . ? C27_1 C22_1 C23_1 C24_1 -179.7(3) . . . . ? C22_1 C23_1 C24_1 C25_1 0.1(5) . . . . ? C22_1 C23_1 C24_1 C31_1 -179.9(3) . . . . ? C23_1 C24_1 C25_1 C26_1 0.6(5) . . . . ? C31_1 C24_1 C25_1 C26_1 -179.5(3) . . . . ? C24_1 C25_1 C26_1 C21_1 -0.2(5) . . . . ? C24_1 C25_1 C26_1 C35_1 179.6(3) . . . . ? N2_1 C21_1 C26_1 C25_1 -176.2(3) . . . . ? C22_1 C21_1 C26_1 C25_1 -0.9(4) . . . . ? N2_1 C21_1 C26_1 C35_1 4.1(4) . . . . ? C22_1 C21_1 C26_1 C35_1 179.4(3) . . . . ? C23_1 C22_1 C27_1 C28_1 -125.0(3) . . . . ? C21_1 C22_1 C27_1 C28_1 56.4(4) . . . . ? C23_1 C22_1 C27_1 C29_1 113.4(3) . . . . ? C21_1 C22_1 C27_1 C29_1 -65.1(4) . . . . ? C23_1 C22_1 C27_1 C30_1 -4.2(4) . . . . ? C21_1 C22_1 C27_1 C30_1 177.3(3) . . . . ? C23_1 C24_1 C31_1 C34_1 158.5(6) . . . . ? C25_1 C24_1 C31_1 C34_1 -21.4(7) . . . . ? C23_1 C24_1 C31_1 C32_1 38.1(6) . . . . ? C25_1 C24_1 C31_1 C32_1 -141.8(5) . . . . ? C23_1 C24_1 C31_1 C33_1 -73.5(8) . . . . ? C25_1 C24_1 C31_1 C33_1 106.6(8) . . . . ? C25_1 C26_1 C35_1 C38_1 126.2(3) . . . . ? C21_1 C26_1 C35_1 C38_1 -54.0(4) . . . . ? C25_1 C26_1 C35_1 C36_1 -111.4(3) . . . . ? C21_1 C26_1 C35_1 C36_1 68.3(4) . . . . ? C25_1 C26_1 C35_1 C37_1 6.7(4) . . . . ? C21_1 C26_1 C35_1 C37_1 -173.6(3) . . . . ? C40_1 N3_1 C39_1 P3_1 -162.2(14) . . . . ? C39_1 N3_1 C40_1 C41_1 67.6(6) . . . . ? C39_1 N3_1 C40_1 C45_1 -116.3(5) . . . . ? N3_1 C40_1 C41_1 C42_1 178.4(3) . . . . ? C45_1 C40_1 C41_1 C42_1 2.4(4) . . . . ? N3_1 C40_1 C41_1 C46_1 -3.1(4) . . . . ? C45_1 C40_1 C41_1 C46_1 -179.1(3) . . . . ? C40_1 C41_1 C42_1 C43_1 -0.8(5) . . . . ? C46_1 C41_1 C42_1 C43_1 -179.4(3) . . . . ? C41_1 C42_1 C43_1 C44_1 -0.6(5) . . . . ? C41_1 C42_1 C43_1 C50_1 178.0(3) . . . . ? C42_1 C43_1 C44_1 C45_1 0.5(5) . . . . ? C50_1 C43_1 C44_1 C45_1 -178.1(3) . . . . ? C43_1 C44_1 C45_1 C40_1 1.0(4) . . . . ? C43_1 C44_1 C45_1 C54_1 -179.8(3) . . . . ? N3_1 C40_1 C45_1 C44_1 -178.6(3) . . . . ? C41_1 C40_1 C45_1 C44_1 -2.5(4) . . . . ? N3_1 C40_1 C45_1 C54_1 2.2(4) . . . . ? C41_1 C40_1 C45_1 C54_1 178.4(3) . . . . ? C42_1 C41_1 C46_1 C49_1 -10.1(5) . . . . ? C40_1 C41_1 C46_1 C49_1 171.4(3) . . . . ? C42_1 C41_1 C46_1 C48_1 108.4(3) . . . . ? C40_1 C41_1 C46_1 C48_1 -70.1(4) . . . . ? C42_1 C41_1 C46_1 C47_1 -129.0(3) . . . . ? C40_1 C41_1 C46_1 C47_1 52.5(4) . . . . ? C42_1 C43_1 C50_1 C53'_1 -57.0(12) . . . . ? C44_1 C43_1 C50_1 C53'_1 121.5(11) . . . . ? C42_1 C43_1 C50_1 C53_1 127.7(6) . . . . ? C44_1 C43_1 C50_1 C53_1 -53.8(6) . . . . ? C42_1 C43_1 C50_1 C51_1 0.5(7) . . . . ? C44_1 C43_1 C50_1 C51_1 179.0(6) . . . . ? C42_1 C43_1 C50_1 C51'_1 175.5(9) . . . . ? C44_1 C43_1 C50_1 C51'_1 -6.0(10) . . . . ? C42_1 C43_1 C50_1 C52'_1 61.0(8) . . . . ? C44_1 C43_1 C50_1 C52'_1 -120.5(8) . . . . ? C42_1 C43_1 C50_1 C52_1 -116.9(5) . . . . ? C44_1 C43_1 C50_1 C52_1 61.5(6) . . . . ? C44_1 C45_1 C54_1 C56_1 2.8(4) . . . . ? C40_1 C45_1 C54_1 C56_1 -178.0(3) . . . . ? C44_1 C45_1 C54_1 C57_1 122.0(3) . . . . ? C40_1 C45_1 C54_1 C57_1 -58.8(4) . . . . ? C44_1 C45_1 C54_1 C55_1 -116.1(3) . . . . ? C40_1 C45_1 C54_1 C55_1 63.1(4) . . . . ? C59_1 N4_1 C58_1 P4_1 161.8(14) . . . . ? C58_1 N4_1 C59_1 C60_1 113.4(5) . . . . ? C58_1 N4_1 C59_1 C64_1 -71.6(6) . . . . ? N4_1 C59_1 C60_1 C61_1 174.4(3) . . . . ? C64_1 C59_1 C60_1 C61_1 -0.6(4) . . . . ? N4_1 C59_1 C60_1 C65_1 -6.5(4) . . . . ? C64_1 C59_1 C60_1 C65_1 178.5(2) . . . . ? C59_1 C60_1 C61_1 C62_1 -0.3(5) . . . . ? C65_1 C60_1 C61_1 C62_1 -179.4(3) . . . . ? C60_1 C61_1 C62_1 C63_1 0.8(5) . . . . ? C60_1 C61_1 C62_1 C69_1 179.9(3) . . . . ? C61_1 C62_1 C63_1 C64_1 -0.4(5) . . . . ? C69_1 C62_1 C63_1 C64_1 -179.6(3) . . . . ? C62_1 C63_1 C64_1 C59_1 -0.4(4) . . . . ? C62_1 C63_1 C64_1 C73_1 178.7(3) . . . . ? N4_1 C59_1 C64_1 C63_1 -174.0(3) . . . . ? C60_1 C59_1 C64_1 C63_1 0.9(4) . . . . ? N4_1 C59_1 C64_1 C73_1 6.9(4) . . . . ? C60_1 C59_1 C64_1 C73_1 -178.1(2) . . . . ? C61_1 C60_1 C65_1 C66_1 117.7(3) . . . . ? C59_1 C60_1 C65_1 C66_1 -61.4(3) . . . . ? C61_1 C60_1 C65_1 C67_1 -120.4(3) . . . . ? C59_1 C60_1 C65_1 C67_1 60.5(3) . . . . ? C61_1 C60_1 C65_1 C68_1 -1.3(4) . . . . ? C59_1 C60_1 C65_1 C68_1 179.6(3) . . . . ? C61_1 C62_1 C69_1 C70'_1 -129.1(10) . . . . ? C63_1 C62_1 C69_1 C70'_1 50.0(11) . . . . ? C61_1 C62_1 C69_1 C72_1 -177.7(9) . . . . ? C63_1 C62_1 C69_1 C72_1 1.4(10) . . . . ? C61_1 C62_1 C69_1 C72'_1 29.8(17) . . . . ? C63_1 C62_1 C69_1 C72'_1 -151.1(16) . . . . ? C61_1 C62_1 C69_1 C70_1 52.2(7) . . . . ? C63_1 C62_1 C69_1 C70_1 -128.8(6) . . . . ? C61_1 C62_1 C69_1 C71_1 -56.1(5) . . . . ? C63_1 C62_1 C69_1 C71_1 123.0(5) . . . . ? C61_1 C62_1 C69_1 C71'_1 129.5(5) . . . . ? C63_1 C62_1 C69_1 C71'_1 -51.4(6) . . . . ? C63_1 C64_1 C73_1 C76_1 126.9(3) . . . . ? C59_1 C64_1 C73_1 C76_1 -54.0(4) . . . . ? C63_1 C64_1 C73_1 C74_1 7.8(4) . . . . ? C59_1 C64_1 C73_1 C74_1 -173.2(3) . . . . ? C63_1 C64_1 C73_1 C75_1 -111.2(3) . . . . ? C59_1 C64_1 C73_1 C75_1 67.8(3) . . . . ? C81_1 N5_1 C77_1 C78_1 0.8(6) . . . . ? N5_1 C77_1 C78_1 C79_1 -1.1(7) . . . . ? C77_1 C78_1 C79_1 C80_1 0.9(6) . . . . ? C78_1 C79_1 C80_1 C81_1 -0.5(6) . . . . ? C77_1 N5_1 C81_1 C80_1 -0.4(6) . . . . ? C79_1 C80_1 C81_1 N5_1 0.3(6) . . . . ? C86_1 N6_1 C82_1 C83_1 2.7(10) . . . . ? N6_1 C82_1 C83_1 C84_1 -3.3(17) . . . . ? C82_1 C83_1 C84_1 C85_1 4(3) . . . . ? C83_1 C84_1 C85_1 C86_1 -4(2) . . . . ? C82_1 N6_1 C86_1 C85_1 -3.0(11) . . . . ? C84_1 C85_1 C86_1 N6_1 3.4(13) . . . . ? C87_1 N7_1 C87_1 C88_1 -0.6(3) 2_656 . . . ? N7_1 C87_1 C88_1 C89_1 1.1(6) . . . . ? C87_1 C88_1 C89_1 C88_1 -0.5(3) . . . 2_656 ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 29.15 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.853 _refine_diff_density_min -1.079 _refine_diff_density_rms 0.082 #===END data_09076 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C103 H172 Cs3 N4 O7 P5' _chemical_formula_weight 2132.03 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cs' 'Cs' -0.3680 2.1192 '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 C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 60.210(8) _cell_length_b 10.9354(16) _cell_length_c 35.649(4) _cell_angle_alpha 90.00 _cell_angle_beta 107.523(3) _cell_angle_gamma 90.00 _cell_volume 22383(5) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 9586 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 21.40 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_min 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_max 0.15 _exptl_crystal_density_diffrn 1.265 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8911 _exptl_absorpt_coefficient_mu 1.093 _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 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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 112183 _diffrn_reflns_av_R_equivalents 0.0934 _diffrn_reflns_av_sigmaI/netI 0.0674 _diffrn_reflns_limit_h_min -70 _diffrn_reflns_limit_h_max 70 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 24.77 _reflns_number_total 19148 _reflns_number_gt 11681 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0800P)^2^+15.0000P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19148 _refine_ls_number_parameters 1152 _refine_ls_number_restraints 115 _refine_ls_R_factor_all 0.1210 _refine_ls_R_factor_gt 0.0699 _refine_ls_wR_factor_ref 0.1928 _refine_ls_wR_factor_gt 0.1676 _refine_ls_goodness_of_fit_ref 1.229 _refine_ls_restrained_S_all 1.237 _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 Cs1 Cs 0.18464(3) 0.07911(16) 0.41017(3) 0.0431(4) Uani 0.557(3) 1 d P A 3 Cs3 Cs 0.07299(3) 0.0159(2) 0.34487(4) 0.0522(4) Uani 0.557(3) 1 d P A 3 Cs2 Cs 0.17470(3) 0.0120(2) 0.40153(4) 0.0462(6) Uani 0.443(3) 1 d P A 3 Cs4 Cs 0.06433(4) 0.0751(2) 0.33774(4) 0.0449(5) Uani 0.443(3) 1 d P A 3 Cs5 Cs 0.101276(9) 0.23740(5) 0.156711(14) 0.06302(18) Uani 1 1 d . B 3 P1 P 0.12028(3) 0.16374(15) 0.49155(5) 0.0354(4) Uani 1 1 d . C 1 C1 C 0.14189(9) 0.1436(5) 0.46630(16) 0.0282(13) Uani 1 1 d . C 1 N1 N 0.16427(8) 0.1444(4) 0.47595(13) 0.0284(11) Uani 1 1 d . C 1 N2 N 0.07835(8) 0.1452(4) 0.42753(14) 0.0296(11) Uani 1 1 d . C 1 P2 P 0.12241(2) 0.10095(13) 0.41700(4) 0.0276(3) Uani 1 1 d . C 1 C2 C 0.10074(10) 0.1430(5) 0.44247(17) 0.0308(13) Uani 1 1 d . C 1 C3 C 0.14932(10) 0.1518(5) 0.30611(17) 0.0303(13) Uani 1 1 d . C 1 P3 P 0.12417(2) 0.23774(13) 0.37369(4) 0.0284(3) Uani 1 1 d . C 1 N3 N 0.17155(8) 0.1510(4) 0.32169(13) 0.0297(11) Uani 1 1 d . C 1 C4 C 0.10817(10) 0.1489(5) 0.28044(17) 0.0302(13) Uani 1 1 d . C 1 P4 P 0.12697(3) 0.10524(13) 0.33002(4) 0.0292(3) Uani 1 1 d . C 1 N4 N 0.08559(8) 0.1471(4) 0.26973(14) 0.0329(11) Uani 1 1 d . C 1 C5 C 0.17715(9) 0.1711(5) 0.51603(16) 0.0286(13) Uani 1 1 d . C 1 P5 P 0.13029(3) 0.17618(17) 0.25685(5) 0.0415(4) Uani 1 1 d . C 1 C6 C 0.18430(10) 0.0759(5) 0.54346(17) 0.0313(13) Uani 1 1 d . C 1 C7 C 0.19711(10) 0.1060(6) 0.58213(18) 0.0374(15) Uani 1 1 d . C 1 H7A H 0.2018 0.0431 0.6004 0.045 Uiso 1 1 calc R C 1 C8 C 0.20322(11) 0.2257(6) 0.59450(18) 0.0389(15) Uani 1 1 d . C 1 C9 C 0.19650(11) 0.3158(6) 0.56601(19) 0.0411(16) Uani 1 1 d . C 1 H9A H 0.2005 0.3962 0.5736 0.049 Uiso 1 1 calc R C 1 C10 C 0.18420(9) 0.2944(5) 0.52708(18) 0.0338(14) Uani 1 1 d . C 1 C11 C 0.18111(11) -0.0614(5) 0.53341(18) 0.0364(15) Uani 1 1 d . C 1 C12 C 0.1942(2) -0.0937(8) 0.5049(3) 0.118(4) Uani 1 1 d . C 1 H12A H 0.1888 -0.0440 0.4818 0.177 Uiso 1 1 calc R C 1 H12B H 0.1917 -0.1784 0.4978 0.177 Uiso 1 1 calc R C 1 H12C H 0.2106 -0.0794 0.5170 0.177 Uiso 1 1 calc R C 1 C13 C 0.15589(17) -0.1012(8) 0.5153(4) 0.144(6) Uani 1 1 d . C 1 H13A H 0.1490 -0.0547 0.4918 0.215 Uiso 1 1 calc R C 1 H13B H 0.1474 -0.0874 0.5338 0.215 Uiso 1 1 calc R C 1 H13C H 0.1554 -0.1866 0.5089 0.215 Uiso 1 1 calc R C 1 C14 C 0.19083(19) -0.1450(7) 0.5685(2) 0.096(3) Uani 1 1 d . C 1 H14A H 0.1829 -0.1301 0.5877 0.144 Uiso 1 1 calc R C 1 H14B H 0.2072 -0.1290 0.5800 0.144 Uiso 1 1 calc R C 1 H14C H 0.1886 -0.2286 0.5601 0.144 Uiso 1 1 calc R C 1 C15 C 0.21679(13) 0.2560(7) 0.6369(2) 0.0545(19) Uani 1 1 d . C 1 C16 C 0.19991(16) 0.3173(9) 0.6564(3) 0.088(3) Uani 1 1 d . C 1 H16A H 0.1940 0.3918 0.6427 0.132 Uiso 1 1 calc R C 1 H16B H 0.2080 0.3351 0.6834 0.132 Uiso 1 1 calc R C 1 H16C H 0.1872 0.2629 0.6550 0.132 Uiso 1 1 calc R C 1 C17 C 0.22645(18) 0.1430(8) 0.6609(2) 0.100(4) Uani 1 1 d . C 1 H17A H 0.2360 0.0984 0.6484 0.150 Uiso 1 1 calc R C 1 H17B H 0.2138 0.0920 0.6627 0.150 Uiso 1 1 calc R C 1 H17C H 0.2356 0.1668 0.6869 0.150 Uiso 1 1 calc R C 1 C18 C 0.23666(14) 0.3438(8) 0.6391(2) 0.070(2) Uani 1 1 d . C 1 H18A H 0.2474 0.3064 0.6275 0.105 Uiso 1 1 calc R C 1 H18B H 0.2445 0.3632 0.6661 0.105 Uiso 1 1 calc R C 1 H18C H 0.2306 0.4174 0.6251 0.105 Uiso 1 1 calc R C 1 C19 C 0.17905(10) 0.4019(5) 0.49745(19) 0.0390(15) Uani 1 1 d . C 1 C20 C 0.19236(14) 0.5178(6) 0.5159(2) 0.063(2) Uani 1 1 d . C 1 H20A H 0.2088 0.5018 0.5237 0.094 Uiso 1 1 calc R C 1 H20B H 0.1878 0.5409 0.5385 0.094 Uiso 1 1 calc R C 1 H20C H 0.1888 0.5830 0.4970 0.094 Uiso 1 1 calc R C 1 C21 C 0.18639(12) 0.3764(6) 0.4608(2) 0.0511(18) Uani 1 1 d . C 1 H21A H 0.2024 0.3511 0.4684 0.077 Uiso 1 1 calc R C 1 H21B H 0.1846 0.4494 0.4451 0.077 Uiso 1 1 calc R C 1 H21C H 0.1768 0.3127 0.4456 0.077 Uiso 1 1 calc R C 1 C22 C 0.15305(12) 0.4362(6) 0.4842(2) 0.061(2) Uani 1 1 d . C 1 H22A H 0.1509 0.5118 0.4698 0.092 Uiso 1 1 calc R C 1 H22B H 0.1477 0.4456 0.5068 0.092 Uiso 1 1 calc R C 1 H22C H 0.1443 0.3728 0.4676 0.092 Uiso 1 1 calc R C 1 C23 C 0.06554(9) 0.1716(5) 0.45399(17) 0.0302(13) Uani 1 1 d . C 1 C24 C 0.05842(9) 0.0772(5) 0.47478(17) 0.0287(13) Uani 1 1 d . C 1 C25 C 0.04795(10) 0.1091(5) 0.50343(17) 0.0340(14) Uani 1 1 d . C 1 H25A H 0.0439 0.0468 0.5178 0.041 Uiso 1 1 calc R C 1 C26 C 0.04336(10) 0.2285(5) 0.51151(17) 0.0331(14) Uani 1 1 d . C 1 C27 C 0.04912(10) 0.3185(5) 0.48865(18) 0.0346(14) Uani 1 1 d . C 1 H27A H 0.0459 0.3993 0.4932 0.042 Uiso 1 1 calc R C 1 C28 C 0.05934(10) 0.2957(5) 0.45954(18) 0.0331(14) Uani 1 1 d . C 1 C29 C 0.05968(11) -0.0602(5) 0.4648(2) 0.0398(15) Uani 1 1 d . C 1 C30 C 0.08357(14) -0.1093(6) 0.4662(3) 0.076(3) Uani 1 1 d . C 1 H30A H 0.0948 -0.0835 0.4902 0.115 Uiso 1 1 calc R C 1 H30B H 0.0879 -0.0785 0.4442 0.115 Uiso 1 1 calc R C 1 H30C H 0.0831 -0.1971 0.4652 0.115 Uiso 1 1 calc R C 1 C31 C 0.04287(15) -0.0781(7) 0.4218(2) 0.071(2) Uani 1 1 d . C 1 H31A H 0.0270 -0.0666 0.4218 0.107 Uiso 1 1 calc R C 1 H31B H 0.0447 -0.1592 0.4129 0.107 Uiso 1 1 calc R C 1 H31C H 0.0466 -0.0193 0.4046 0.107 Uiso 1 1 calc R C 1 C32 C 0.04987(16) -0.1418(6) 0.4897(3) 0.078(3) Uani 1 1 d . C 1 H32A H 0.0589 -0.1333 0.5168 0.117 Uiso 1 1 calc R C 1 H32B H 0.0504 -0.2252 0.4816 0.117 Uiso 1 1 calc R C 1 H32C H 0.0340 -0.1192 0.4866 0.117 Uiso 1 1 calc R C 1 C33 C 0.03264(11) 0.2619(5) 0.54446(19) 0.0388(15) Uani 1 1 d . C 1 C34 C 0.01089(12) 0.3388(7) 0.5278(2) 0.060(2) Uani 1 1 d . C 1 H34A H 0.0042 0.3579 0.5483 0.090 Uiso 1 1 calc R C 1 H34B H -0.0002 0.2939 0.5074 0.090 Uiso 1 1 calc R C 1 H34C H 0.0149 0.4132 0.5171 0.090 Uiso 1 1 calc R C 1 C35 C 0.02564(13) 0.1488(7) 0.5633(2) 0.059(2) Uani 1 1 d . C 1 H35A H 0.0390 0.0975 0.5738 0.089 Uiso 1 1 calc R C 1 H35B H 0.0139 0.1043 0.5439 0.089 Uiso 1 1 calc R C 1 H35C H 0.0196 0.1735 0.5842 0.089 Uiso 1 1 calc R C 1 C36 C 0.05003(13) 0.3334(7) 0.5760(2) 0.065(2) Uani 1 1 d . C 1 H36A H 0.0638 0.2849 0.5868 0.097 Uiso 1 1 calc R C 1 H36B H 0.0434 0.3539 0.5965 0.097 Uiso 1 1 calc R C 1 H36C H 0.0541 0.4071 0.5650 0.097 Uiso 1 1 calc R C 1 C37 C 0.06328(11) 0.4021(5) 0.43378(19) 0.0390(15) Uani 1 1 d . C 1 C38 C 0.05038(13) 0.5176(6) 0.4396(2) 0.056(2) Uani 1 1 d . C 1 H38A H 0.0344 0.4979 0.4368 0.084 Uiso 1 1 calc R C 1 H38B H 0.0510 0.5774 0.4202 0.084 Uiso 1 1 calc R C 1 H38C H 0.0576 0.5502 0.4654 0.084 Uiso 1 1 calc R C 1 C39 C 0.08927(12) 0.4363(6) 0.4430(3) 0.065(2) Uani 1 1 d . C 1 H39A H 0.0976 0.3694 0.4361 0.097 Uiso 1 1 calc R C 1 H39B H 0.0957 0.4533 0.4706 0.097 Uiso 1 1 calc R C 1 H39C H 0.0907 0.5074 0.4282 0.097 Uiso 1 1 calc R C 1 C40 C 0.05343(13) 0.3709(7) 0.3900(2) 0.060(2) Uani 1 1 d . C 1 H40A H 0.0371 0.3529 0.3839 0.091 Uiso 1 1 calc R C 1 H40B H 0.0614 0.3010 0.3842 0.091 Uiso 1 1 calc R C 1 H40C H 0.0555 0.4393 0.3746 0.091 Uiso 1 1 calc R C 1 C41 C 0.18499(10) 0.1792(5) 0.29601(17) 0.0324(14) Uani 1 1 d . C 1 C42 C 0.19287(11) 0.3004(6) 0.29420(19) 0.0393(15) Uani 1 1 d . C 1 C43 C 0.20438(11) 0.3252(6) 0.26657(19) 0.0412(16) Uani 1 1 d . C 1 H43A H 0.2094 0.4048 0.2648 0.049 Uiso 1 1 calc R C 1 C44 C 0.20871(10) 0.2387(5) 0.24174(18) 0.0348(14) Uani 1 1 d . C 1 C45 C 0.20255(10) 0.1203(5) 0.24646(18) 0.0361(14) Uani 1 1 d . C 1 H45A H 0.2061 0.0602 0.2307 0.043 Uiso 1 1 calc R C 1 C46 C 0.19114(10) 0.0846(5) 0.27377(17) 0.0329(14) Uani 1 1 d . C 1 C47 C 0.19030(13) 0.4024(6) 0.3231(2) 0.0512(19) Uani 1 1 d . C 1 C48 C 0.16479(14) 0.4352(7) 0.3174(3) 0.078(3) Uani 1 1 d . C 1 H48A H 0.1570 0.3665 0.3245 0.118 Uiso 1 1 calc R C 1 H48B H 0.1574 0.4560 0.2904 0.118 Uiso 1 1 calc R C 1 H48C H 0.1640 0.5038 0.3338 0.118 Uiso 1 1 calc R C 1 C49 C 0.20220(16) 0.3597(8) 0.3653(2) 0.080(3) Uani 1 1 d . C 1 H49A H 0.1948 0.2865 0.3704 0.119 Uiso 1 1 calc R C 1 H49B H 0.2009 0.4225 0.3834 0.119 Uiso 1 1 calc R C 1 H49C H 0.2183 0.3434 0.3686 0.119 Uiso 1 1 calc R C 1 C50 C 0.20346(15) 0.5188(6) 0.3178(3) 0.069(2) Uani 1 1 d . C 1 H50A H 0.2031 0.5773 0.3376 0.103 Uiso 1 1 calc R C 1 H50B H 0.1962 0.5530 0.2922 0.103 Uiso 1 1 calc R C 1 H50C H 0.2193 0.4985 0.3201 0.103 Uiso 1 1 calc R C 1 C51 C 0.22080(12) 0.2675(6) 0.2104(2) 0.0479(17) Uani 1 1 d . C 1 C52 C 0.23017(15) 0.3993(7) 0.2146(3) 0.071(2) Uani 1 1 d . C 1 H52A H 0.2389 0.4124 0.1964 0.107 Uiso 1 1 calc R C 1 H52B H 0.2401 0.4121 0.2410 0.107 Uiso 1 1 calc R C 1 H52C H 0.2174 0.4557 0.2090 0.107 Uiso 1 1 calc R C 1 C53 C 0.24189(14) 0.1857(7) 0.2152(3) 0.067(2) Uani 1 1 d . C 1 H53A H 0.2369 0.1026 0.2095 0.101 Uiso 1 1 calc R C 1 H53B H 0.2520 0.1913 0.2417 0.101 Uiso 1 1 calc R C 1 H53C H 0.2501 0.2117 0.1974 0.101 Uiso 1 1 calc R C 1 C54 C 0.20347(17) 0.2515(9) 0.1700(2) 0.092(3) Uani 1 1 d . C 1 H54A H 0.1966 0.1716 0.1680 0.138 Uiso 1 1 calc R C 1 H54B H 0.2113 0.2602 0.1503 0.138 Uiso 1 1 calc R C 1 H54C H 0.1915 0.3124 0.1659 0.138 Uiso 1 1 calc R C 1 C55 C 0.18895(12) -0.0533(6) 0.2810(2) 0.0454(17) Uani 1 1 d . C 1 C56 C 0.19851(15) -0.1341(7) 0.2560(3) 0.080(3) Uani 1 1 d . C 1 H56A H 0.1892 -0.1267 0.2291 0.120 Uiso 1 1 calc R C 1 H56B H 0.1983 -0.2174 0.2644 0.120 Uiso 1 1 calc R C 1 H56C H 0.2142 -0.1103 0.2585 0.120 Uiso 1 1 calc R C 1 C57 C 0.16507(16) -0.0992(7) 0.2804(4) 0.101(4) Uani 1 1 d . C 1 H57A H 0.1541 -0.0833 0.2550 0.152 Uiso 1 1 calc R C 1 H57B H 0.1602 -0.0578 0.3003 0.152 Uiso 1 1 calc R C 1 H57C H 0.1658 -0.1856 0.2854 0.152 Uiso 1 1 calc R C 1 C58 C 0.20599(18) -0.0767(8) 0.3242(3) 0.091(3) Uani 1 1 d . C 1 H58A H 0.2218 -0.0662 0.3242 0.137 Uiso 1 1 calc R C 1 H58B H 0.2039 -0.1586 0.3322 0.137 Uiso 1 1 calc R C 1 H58C H 0.2026 -0.0196 0.3421 0.137 Uiso 1 1 calc R C 1 C59 C 0.07211(9) 0.1732(5) 0.23057(16) 0.0297(13) Uani 1 1 d . C 1 C60 C 0.06392(10) 0.2948(5) 0.22060(18) 0.0345(14) Uani 1 1 d . C 1 C61 C 0.04942(11) 0.3159(6) 0.18252(19) 0.0414(16) Uani 1 1 d . C 1 H61A H 0.0442 0.3953 0.1758 0.050 Uiso 1 1 calc R C 1 C62 C 0.04238(10) 0.2263(6) 0.15422(18) 0.0393(15) Uani 1 1 d . C 1 C63 C 0.05025(10) 0.1084(5) 0.16509(17) 0.0342(14) Uani 1 1 d . C 1 H63A H 0.0456 0.0465 0.1465 0.041 Uiso 1 1 calc R C 1 C64 C 0.06471(10) 0.0777(5) 0.20220(17) 0.0308(13) Uani 1 1 d . C 1 C65 C 0.06912(12) 0.4021(6) 0.2499(2) 0.0468(17) Uani 1 1 d . C 1 C66 C 0.05456(16) 0.5153(7) 0.2330(3) 0.076(3) Uani 1 1 d . C 1 H66A H 0.0571 0.5376 0.2086 0.115 Uiso 1 1 calc R C 1 H66B H 0.0591 0.5819 0.2513 0.115 Uiso 1 1 calc R C 1 H66C H 0.0384 0.4975 0.2286 0.115 Uiso 1 1 calc R C 1 C67 C 0.06398(15) 0.3713(7) 0.2884(2) 0.065(2) Uani 1 1 d . C 1 H67A H 0.0664 0.4426 0.3049 0.097 Uiso 1 1 calc R C 1 H67B H 0.0742 0.3070 0.3018 0.097 Uiso 1 1 calc R C 1 H67C H 0.0481 0.3450 0.2827 0.097 Uiso 1 1 calc R C 1 C68 C 0.09488(14) 0.4412(7) 0.2604(3) 0.080(3) Uani 1 1 d . C 1 H68A H 0.0986 0.4615 0.2368 0.119 Uiso 1 1 calc R C 1 H68B H 0.1046 0.3752 0.2736 0.119 Uiso 1 1 calc R C 1 H68C H 0.0974 0.5113 0.2774 0.119 Uiso 1 1 calc R C 1 C69 C 0.02576(12) 0.2512(6) 0.11231(19) 0.0481(18) Uani 1 1 d . C 1 C70 C 0.03903(16) 0.2271(10) 0.0821(2) 0.092(3) Uani 1 1 d . C 1 H70A H 0.0282 0.2263 0.0561 0.139 Uiso 1 1 calc R C 1 H70B H 0.0468 0.1495 0.0875 0.139 Uiso 1 1 calc R C 1 H70C H 0.0503 0.2905 0.0840 0.139 Uiso 1 1 calc R C 1 C71 C 0.00512(13) 0.1653(7) 0.1031(2) 0.068(2) Uani 1 1 d . C 1 H71A H -0.0030 0.1759 0.1222 0.103 Uiso 1 1 calc R C 1 H71B H 0.0105 0.0824 0.1038 0.103 Uiso 1 1 calc R C 1 H71C H -0.0052 0.1831 0.0773 0.103 Uiso 1 1 calc R C 1 C72 C 0.01665(15) 0.3795(7) 0.1075(2) 0.073(2) Uani 1 1 d . C 1 H72A H 0.0087 0.3955 0.1266 0.110 Uiso 1 1 calc R C 1 H72B H 0.0060 0.3895 0.0815 0.110 Uiso 1 1 calc R C 1 H72C H 0.0294 0.4356 0.1112 0.110 Uiso 1 1 calc R C 1 C73 C 0.07125(11) -0.0586(6) 0.21014(19) 0.0427(16) Uani 1 1 d . C 1 C74 C 0.0687(4) -0.1034(8) 0.2479(3) 0.203(10) Uani 1 1 d . C 1 H74A H 0.0828 -0.0878 0.2688 0.305 Uiso 1 1 calc R C 1 H74B H 0.0657 -0.1898 0.2461 0.305 Uiso 1 1 calc R C 1 H74C H 0.0560 -0.0617 0.2534 0.305 Uiso 1 1 calc R C 1 C75 C 0.09618(18) -0.0838(9) 0.2124(5) 0.151(6) Uani 1 1 d . C 1 H75A H 0.1060 -0.0225 0.2284 0.226 Uiso 1 1 calc R C 1 H75B H 0.0978 -0.0821 0.1865 0.226 Uiso 1 1 calc R C 1 H75C H 0.1006 -0.1629 0.2239 0.226 Uiso 1 1 calc R C 1 C76 C 0.05570(19) -0.1433(7) 0.1797(3) 0.107(4) Uani 1 1 d . C 1 H76A H 0.0583 -0.2262 0.1888 0.161 Uiso 1 1 calc R C 1 H76B H 0.0593 -0.1354 0.1553 0.161 Uiso 1 1 calc R C 1 H76C H 0.0397 -0.1218 0.1756 0.161 Uiso 1 1 calc R C 1 C77 C 0.1410(2) -0.0337(14) 0.1292(5) 0.161(6) Uani 1 1 d D D 1 H77A H 0.1459 -0.0520 0.1571 0.193 Uiso 1 1 calc R D 1 H77B H 0.1531 0.0146 0.1235 0.193 Uiso 1 1 calc R D 1 O77 O 0.11983(14) 0.0329(7) 0.1189(2) 0.111(2) Uani 1 1 d D D 1 C78 C 0.13751(17) -0.1487(12) 0.1063(3) 0.105(3) Uani 1 1 d D D 1 H78A H 0.1445 -0.2178 0.1228 0.126 Uiso 1 1 calc R D 1 H78B H 0.1439 -0.1432 0.0845 0.126 Uiso 1 1 calc R D 1 C79 C 0.11177(17) -0.1583(9) 0.0924(3) 0.092(3) Uani 1 1 d D D 1 H79A H 0.1065 -0.2016 0.0676 0.110 Uiso 1 1 calc R D 1 H79B H 0.1060 -0.2001 0.1116 0.110 Uiso 1 1 calc R D 1 C80 C 0.1041(2) -0.0310(9) 0.0879(3) 0.106(4) Uani 1 1 d D D 1 H80A H 0.1045 0.0009 0.0627 0.128 Uiso 1 1 calc R D 1 H80B H 0.0884 -0.0239 0.0895 0.128 Uiso 1 1 calc R D 1 C81 C 0.1020(3) 0.4732(16) 0.0711(5) 0.215(11) Uani 1 1 d D E 1 H81A H 0.0972 0.5176 0.0909 0.258 Uiso 1 1 calc R E 1 H81B H 0.0912 0.4917 0.0454 0.258 Uiso 1 1 calc R E 1 O81 O 0.10242(18) 0.3468(12) 0.0784(3) 0.167(4) Uani 1 1 d D E 1 C82 C 0.1252(3) 0.5058(10) 0.0724(5) 0.193(9) Uani 1 1 d D E 1 H82A H 0.1252 0.5652 0.0522 0.232 Uiso 1 1 calc R E 1 H82B H 0.1337 0.5393 0.0979 0.232 Uiso 1 1 calc R E 1 C83 C 0.1351(3) 0.3939(12) 0.0656(7) 0.239(12) Uani 1 1 d D E 1 H83A H 0.1383 0.3973 0.0405 0.287 Uiso 1 1 calc R E 1 H83B H 0.1497 0.3803 0.0860 0.287 Uiso 1 1 calc R E 1 C84 C 0.1202(3) 0.2994(14) 0.0653(5) 0.194(9) Uani 1 1 d D E 1 H84A H 0.1282 0.2343 0.0826 0.233 Uiso 1 1 calc R E 1 H84B H 0.1139 0.2666 0.0390 0.233 Uiso 1 1 calc R E 1 C85 C 0.1473(2) 0.4615(11) 0.1939(4) 0.127(4) Uani 1 1 d D F 1 H85A H 0.1547 0.4276 0.1756 0.152 Uiso 1 1 calc R F 1 H85B H 0.1500 0.4071 0.2163 0.152 Uiso 1 1 calc R F 1 O85 O 0.12321(14) 0.4779(6) 0.1755(2) 0.106(2) Uani 1 1 d D F 1 C86 C 0.1562(2) 0.5840(11) 0.2065(4) 0.136(5) Uani 1 1 d D F 1 H86A H 0.1681 0.5807 0.2318 0.164 Uiso 1 1 calc R F 1 H86B H 0.1628 0.6204 0.1875 0.164 Uiso 1 1 calc R F 1 C87 C 0.1363(2) 0.6544(15) 0.2093(5) 0.198(9) Uani 1 1 d D F 1 H87A H 0.1344 0.6476 0.2352 0.237 Uiso 1 1 calc R F 1 H87B H 0.1379 0.7400 0.2034 0.237 Uiso 1 1 calc R F 1 C88 C 0.1173(2) 0.5993(9) 0.1803(4) 0.119(4) Uani 1 1 d D F 1 H88A H 0.1034 0.6022 0.1886 0.142 Uiso 1 1 calc R F 1 H88B H 0.1142 0.6430 0.1555 0.142 Uiso 1 1 calc R F 1 C89 C 0.23875(17) -0.1188(11) 0.4326(5) 0.147(6) Uani 1 1 d D G 1 H89A H 0.2462 -0.1114 0.4607 0.176 Uiso 1 1 calc R G 1 H89B H 0.2398 -0.0406 0.4204 0.176 Uiso 1 1 calc R G 1 O89 O 0.21597(11) -0.1520(6) 0.42534(19) 0.0889(19) Uani 1 1 d D G 1 C90 C 0.2499(3) -0.2117(13) 0.4165(7) 0.228(11) Uani 1 1 d D G 1 H90A H 0.2663 -0.2187 0.4313 0.274 Uiso 1 1 calc R G 1 H90B H 0.2485 -0.1954 0.3891 0.274 Uiso 1 1 calc R G 1 C91 C 0.2371(2) -0.3217(11) 0.4206(6) 0.244(13) Uani 1 1 d D G 1 H91A H 0.2347 -0.3739 0.3977 0.293 Uiso 1 1 calc R G 1 H91B H 0.2456 -0.3673 0.4438 0.293 Uiso 1 1 calc R G 1 C92 C 0.2148(2) -0.2802(10) 0.4242(4) 0.113(4) Uani 1 1 d D G 1 H92A H 0.2021 -0.3074 0.4018 0.136 Uiso 1 1 calc R G 1 H92B H 0.2123 -0.3120 0.4480 0.136 Uiso 1 1 calc R G 1 C93 C 0.0392(2) -0.2891(10) 0.3188(5) 0.161(7) Uani 1 1 d D H 1 H93A H 0.0523 -0.3118 0.3412 0.194 Uiso 1 1 calc R H 1 H93B H 0.0440 -0.2954 0.2952 0.194 Uiso 1 1 calc R H 1 O93 O 0.03253(12) -0.1709(6) 0.3232(2) 0.097(2) Uani 1 1 d D H 1 C94 C 0.01984(18) -0.3705(9) 0.3159(4) 0.113(4) Uani 1 1 d D H 1 H94A H 0.0250 -0.4431 0.3318 0.136 Uiso 1 1 calc R H 1 H94B H 0.0126 -0.3952 0.2888 0.136 Uiso 1 1 calc R H 1 C95 C 0.0037(2) -0.3011(9) 0.3304(5) 0.153(6) Uani 1 1 d D H 1 H95A H 0.0056 -0.3202 0.3577 0.184 Uiso 1 1 calc R H 1 H95B H -0.0122 -0.3181 0.3150 0.184 Uiso 1 1 calc R H 1 C96 C 0.00958(18) -0.1747(9) 0.3260(4) 0.121(4) Uani 1 1 d D H 1 H96A H -0.0012 -0.1402 0.3024 0.145 Uiso 1 1 calc R H 1 H96B H 0.0086 -0.1274 0.3485 0.145 Uiso 1 1 calc R H 1 O104 O 0.2318(2) 0.1683(12) 0.4696(4) 0.091(4) Uani 0.50 1 d PD . 1 C105 C 0.24176(18) 0.1617(9) 0.5098(4) 0.097(3) Uani 1 1 d D . 1 C106 C 0.2512(2) 0.2680(12) 0.5336(3) 0.111(4) Uani 1 1 d D . 1 O111 O 0.1518(3) -0.2498(14) 0.3700(5) 0.095(5) Uiso 0.443(3) 1 d PD A 2 C112 C 0.1475(4) -0.290(3) 0.4036(8) 0.128(10) Uiso 0.443(3) 1 d PD A 2 H11A H 0.1588 -0.2523 0.4259 0.154 Uiso 0.443(3) 1 calc PR A 2 H11B H 0.1502 -0.3776 0.4056 0.154 Uiso 0.443(3) 1 calc PR A 2 C113 C 0.1232(3) -0.265(2) 0.4066(6) 0.079(6) Uiso 0.443(3) 1 d PD A 2 H11C H 0.1201 -0.1797 0.4108 0.095 Uiso 0.443(3) 1 calc PR A 2 H11D H 0.1186 -0.3178 0.4249 0.095 Uiso 0.443(3) 1 calc PR A 2 C114 C 0.1142(8) -0.307(5) 0.3635(8) 0.23(2) Uiso 0.443(3) 1 d PD A 2 H11E H 0.1127 -0.3949 0.3624 0.279 Uiso 0.443(3) 1 calc PR A 2 H11F H 0.0990 -0.2715 0.3511 0.279 Uiso 0.443(3) 1 calc PR A 2 C115 C 0.1311(4) -0.265(2) 0.3414(6) 0.085(7) Uiso 0.443(3) 1 d PD A 2 H11G H 0.1325 -0.3272 0.3227 0.102 Uiso 0.443(3) 1 calc PR A 2 H11H H 0.1260 -0.1895 0.3275 0.102 Uiso 0.443(3) 1 calc PR A 2 O121 O 0.0995(3) -0.2475(15) 0.3419(5) 0.142(6) Uiso 0.557(3) 1 d PD A 1 C122 C 0.1002(4) -0.2723(19) 0.3786(6) 0.114(7) Uiso 0.557(3) 1 d PD A 1 H12D H 0.0878 -0.3278 0.3793 0.137 Uiso 0.557(3) 1 calc PR A 1 H12E H 0.0988 -0.1981 0.3927 0.137 Uiso 0.557(3) 1 calc PR A 1 C123 C 0.1239(4) -0.332(3) 0.3965(9) 0.152(10) Uiso 0.557(3) 1 d PD A 1 H12F H 0.1299 -0.3178 0.4246 0.183 Uiso 0.557(3) 1 calc PR A 1 H12G H 0.1237 -0.4185 0.3910 0.183 Uiso 0.557(3) 1 calc PR A 1 C124 C 0.1370(6) -0.260(3) 0.3740(7) 0.193(14) Uiso 0.557(3) 1 d PD A 1 H12H H 0.1514 -0.3012 0.3742 0.231 Uiso 0.557(3) 1 calc PR A 1 H12I H 0.1405 -0.1782 0.3843 0.231 Uiso 0.557(3) 1 calc PR A 1 C125 C 0.1195(4) -0.259(2) 0.3329(7) 0.133(9) Uiso 0.557(3) 1 d PD A 1 H12J H 0.1221 -0.1910 0.3174 0.160 Uiso 0.557(3) 1 calc PR A 1 H12K H 0.1200 -0.3352 0.3190 0.160 Uiso 0.557(3) 1 calc PR A 1 O97 O 0.0146(3) 0.1442(14) 0.2840(5) 0.107(4) Uiso 0.50 1 d PD . . C99 C -0.0190(4) 0.100(2) 0.2376(7) 0.102(7) Uiso 0.50 1 d PD . . C98 C -0.0083(3) 0.1532(19) 0.2748(6) 0.099(6) Uiso 0.50 1 d PD . . 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 Cs1 0.0406(7) 0.0544(8) 0.0349(5) 0.0033(5) 0.0125(4) 0.0122(6) Cs3 0.0419(7) 0.0744(10) 0.0432(6) -0.0177(6) 0.0175(5) -0.0239(7) Cs2 0.0416(9) 0.0644(13) 0.0336(6) 0.0070(7) 0.0127(6) 0.0224(9) Cs4 0.0411(9) 0.0573(10) 0.0373(7) -0.0062(6) 0.0132(6) -0.0170(7) Cs5 0.0610(3) 0.0858(4) 0.0456(3) -0.0015(3) 0.0211(2) -0.0123(3) P1 0.0328(9) 0.0481(10) 0.0270(9) -0.0049(8) 0.0118(7) -0.0025(7) C1 0.029(3) 0.028(3) 0.025(3) 0.001(3) 0.005(2) 0.001(2) N1 0.027(3) 0.030(3) 0.027(3) -0.001(2) 0.005(2) 0.002(2) N2 0.026(3) 0.034(3) 0.032(3) -0.004(2) 0.013(2) -0.003(2) P2 0.0275(8) 0.0313(8) 0.0250(8) -0.0003(7) 0.0095(6) -0.0008(6) C2 0.036(4) 0.027(3) 0.032(3) -0.001(3) 0.014(3) 0.000(3) C3 0.038(4) 0.023(3) 0.034(3) 0.001(3) 0.017(3) 0.000(2) P3 0.0306(8) 0.0305(8) 0.0254(8) -0.0002(7) 0.0102(7) -0.0001(6) N3 0.029(3) 0.032(3) 0.030(3) 0.000(2) 0.011(2) 0.001(2) C4 0.032(3) 0.028(3) 0.030(3) -0.005(3) 0.008(3) -0.001(3) P4 0.0293(8) 0.0327(8) 0.0272(9) -0.0015(7) 0.0108(7) -0.0019(6) N4 0.035(3) 0.035(3) 0.027(3) -0.005(2) 0.007(2) -0.004(2) C5 0.025(3) 0.032(3) 0.028(3) -0.002(3) 0.006(2) 0.003(2) P5 0.0361(9) 0.0641(12) 0.0270(9) 0.0050(8) 0.0135(7) 0.0022(8) C6 0.031(3) 0.035(3) 0.028(3) 0.002(3) 0.007(3) 0.002(3) C7 0.042(4) 0.036(4) 0.031(4) 0.006(3) 0.005(3) 0.005(3) C8 0.041(4) 0.044(4) 0.031(4) -0.002(3) 0.009(3) 0.004(3) C9 0.044(4) 0.038(4) 0.041(4) -0.009(3) 0.011(3) -0.005(3) C10 0.025(3) 0.035(4) 0.042(4) 0.000(3) 0.010(3) 0.001(3) C11 0.043(4) 0.027(3) 0.034(4) 0.000(3) 0.003(3) 0.000(3) C12 0.228(13) 0.044(5) 0.122(9) 0.000(5) 0.114(9) 0.026(7) C13 0.088(8) 0.035(5) 0.251(16) 0.022(7) -0.035(9) -0.020(5) C14 0.160(10) 0.041(5) 0.058(6) 0.005(4) -0.010(6) 0.024(5) C15 0.063(5) 0.059(5) 0.034(4) -0.011(4) 0.004(4) -0.009(4) C16 0.102(7) 0.113(8) 0.054(6) -0.030(5) 0.030(5) -0.033(6) C17 0.144(9) 0.076(6) 0.042(5) 0.004(5) -0.029(5) -0.010(6) C18 0.070(6) 0.090(6) 0.040(5) -0.015(4) 0.002(4) -0.023(5) C19 0.036(4) 0.036(4) 0.044(4) 0.001(3) 0.011(3) -0.002(3) C20 0.084(6) 0.037(4) 0.062(5) -0.001(4) 0.014(4) -0.014(4) C21 0.056(4) 0.044(4) 0.056(5) 0.005(3) 0.022(4) -0.004(3) C22 0.056(5) 0.038(4) 0.092(6) 0.030(4) 0.026(4) 0.017(3) C23 0.021(3) 0.035(3) 0.034(3) -0.002(3) 0.007(3) -0.004(2) C24 0.027(3) 0.029(3) 0.033(3) -0.003(3) 0.013(3) 0.000(2) C25 0.035(3) 0.036(4) 0.034(4) 0.001(3) 0.015(3) -0.005(3) C26 0.030(3) 0.041(4) 0.030(3) -0.005(3) 0.012(3) -0.003(3) C27 0.033(3) 0.032(3) 0.042(4) -0.005(3) 0.015(3) 0.000(3) C28 0.031(3) 0.028(3) 0.044(4) 0.000(3) 0.016(3) -0.001(2) C29 0.045(4) 0.030(3) 0.051(4) -0.001(3) 0.026(3) -0.006(3) C30 0.079(6) 0.036(4) 0.133(8) 0.001(5) 0.059(6) 0.005(4) C31 0.083(6) 0.057(5) 0.073(6) -0.019(4) 0.024(5) -0.014(4) C32 0.106(7) 0.039(4) 0.119(8) -0.009(5) 0.080(6) -0.017(4) C33 0.041(4) 0.041(4) 0.040(4) -0.008(3) 0.020(3) 0.005(3) C34 0.056(5) 0.071(5) 0.063(5) -0.007(4) 0.033(4) 0.014(4) C35 0.074(5) 0.063(5) 0.057(5) 0.002(4) 0.045(4) 0.008(4) C36 0.069(5) 0.083(6) 0.047(5) -0.017(4) 0.024(4) 0.008(4) C37 0.042(4) 0.030(3) 0.050(4) 0.005(3) 0.022(3) 0.004(3) C38 0.070(5) 0.036(4) 0.071(5) 0.008(4) 0.034(4) 0.010(3) C39 0.042(4) 0.043(4) 0.113(7) 0.028(4) 0.030(4) -0.001(3) C40 0.073(5) 0.052(4) 0.062(5) 0.017(4) 0.030(4) 0.016(4) C41 0.029(3) 0.034(3) 0.035(4) 0.002(3) 0.011(3) 0.007(3) C42 0.038(4) 0.039(4) 0.043(4) -0.001(3) 0.015(3) -0.001(3) C43 0.046(4) 0.033(3) 0.049(4) 0.001(3) 0.021(3) -0.002(3) C44 0.036(3) 0.040(4) 0.032(4) 0.003(3) 0.016(3) -0.004(3) C45 0.044(4) 0.033(3) 0.033(4) -0.004(3) 0.015(3) 0.002(3) C46 0.032(3) 0.037(3) 0.032(3) 0.000(3) 0.013(3) -0.002(3) C47 0.065(5) 0.038(4) 0.064(5) -0.018(4) 0.039(4) -0.012(3) C48 0.070(6) 0.046(5) 0.137(9) -0.027(5) 0.057(6) -0.001(4) C49 0.117(8) 0.072(6) 0.062(6) -0.029(5) 0.045(5) -0.027(5) C50 0.090(6) 0.046(4) 0.083(6) -0.028(4) 0.045(5) -0.023(4) C51 0.063(5) 0.050(4) 0.041(4) 0.005(3) 0.029(4) -0.002(3) C52 0.094(6) 0.059(5) 0.081(6) 0.016(4) 0.058(5) -0.005(4) C53 0.081(6) 0.056(5) 0.087(6) -0.001(4) 0.059(5) -0.004(4) C54 0.096(7) 0.133(9) 0.051(6) 0.001(6) 0.027(5) -0.028(6) C55 0.053(4) 0.035(4) 0.061(5) -0.002(3) 0.037(4) 0.000(3) C56 0.093(6) 0.048(5) 0.122(8) 0.002(5) 0.068(6) 0.011(4) C57 0.100(7) 0.039(5) 0.206(12) -0.017(6) 0.108(8) -0.012(4) C58 0.132(9) 0.059(5) 0.086(7) 0.019(5) 0.037(6) 0.025(5) C59 0.029(3) 0.036(3) 0.025(3) -0.001(3) 0.009(3) -0.006(3) C60 0.039(4) 0.027(3) 0.042(4) -0.003(3) 0.018(3) 0.002(3) C61 0.047(4) 0.038(4) 0.041(4) 0.005(3) 0.016(3) 0.010(3) C62 0.031(3) 0.061(4) 0.026(3) 0.004(3) 0.008(3) 0.006(3) C63 0.032(3) 0.037(4) 0.030(4) 0.001(3) 0.004(3) -0.005(3) C64 0.034(3) 0.032(3) 0.026(3) 0.000(3) 0.009(3) -0.002(3) C65 0.053(4) 0.034(4) 0.052(4) -0.007(3) 0.015(3) 0.005(3) C66 0.108(7) 0.044(5) 0.070(6) -0.016(4) 0.017(5) 0.024(5) C67 0.095(6) 0.052(5) 0.051(5) -0.003(4) 0.028(4) 0.016(4) C68 0.083(6) 0.057(5) 0.108(8) -0.038(5) 0.043(6) -0.025(4) C69 0.043(4) 0.065(5) 0.032(4) 0.008(3) 0.005(3) 0.009(3) C70 0.090(7) 0.155(9) 0.032(5) 0.024(5) 0.019(4) 0.039(6) C71 0.055(5) 0.079(6) 0.054(5) -0.006(4) -0.011(4) 0.012(4) C72 0.078(6) 0.069(5) 0.058(5) 0.029(4) -0.001(4) 0.014(4) C73 0.049(4) 0.035(4) 0.037(4) -0.002(3) 0.002(3) -0.003(3) C74 0.50(3) 0.040(6) 0.052(7) 0.009(5) 0.062(11) -0.017(10) C75 0.091(8) 0.052(6) 0.31(2) -0.019(9) 0.056(10) 0.022(6) C76 0.134(9) 0.039(5) 0.101(8) 0.003(5) -0.037(7) -0.020(5) C77 0.081(10) 0.190(16) 0.203(17) 0.013(14) 0.028(10) -0.028(10) O77 0.114(6) 0.100(5) 0.112(6) -0.040(5) 0.023(5) -0.008(4) C78 0.077(8) 0.149(11) 0.080(7) 0.010(7) 0.011(6) -0.009(7) C79 0.110(9) 0.093(8) 0.075(7) 0.007(6) 0.033(6) 0.002(6) C80 0.148(11) 0.091(8) 0.082(8) -0.007(6) 0.036(7) 0.015(7) C81 0.21(2) 0.27(2) 0.194(18) 0.141(18) 0.108(15) 0.166(19) O81 0.161(9) 0.230(12) 0.137(8) 0.002(8) 0.087(7) -0.023(9) C82 0.32(2) 0.073(8) 0.29(2) 0.014(10) 0.25(2) 0.025(11) C83 0.28(2) 0.104(11) 0.46(3) 0.068(16) 0.29(2) 0.064(13) C84 0.28(2) 0.138(13) 0.26(2) -0.014(13) 0.232(19) -0.001(14) C85 0.114(11) 0.121(11) 0.152(12) 0.011(9) 0.051(9) -0.003(8) O85 0.116(6) 0.065(4) 0.120(6) -0.005(4) 0.010(5) -0.019(4) C86 0.114(10) 0.112(10) 0.178(14) 0.009(9) 0.035(9) -0.041(9) C87 0.124(13) 0.167(15) 0.27(2) -0.111(15) 0.007(13) -0.002(11) C88 0.144(11) 0.073(8) 0.142(11) 0.053(7) 0.049(9) 0.013(7) C89 0.059(7) 0.113(9) 0.255(18) -0.053(10) 0.027(9) -0.004(7) O89 0.085(5) 0.082(5) 0.101(5) 0.006(4) 0.030(4) 0.031(4) C90 0.117(12) 0.130(13) 0.44(3) -0.022(17) 0.093(17) 0.041(11) C91 0.114(12) 0.085(10) 0.43(3) -0.109(14) -0.078(15) 0.043(9) C92 0.129(11) 0.103(9) 0.105(9) -0.002(7) 0.033(8) -0.010(8) C93 0.143(12) 0.100(10) 0.28(2) -0.074(11) 0.130(13) -0.041(9) O93 0.097(5) 0.076(4) 0.121(6) -0.016(4) 0.035(4) -0.028(4) C94 0.090(8) 0.068(7) 0.166(11) 0.013(7) 0.013(8) 0.012(6) C95 0.086(8) 0.078(8) 0.29(2) -0.027(10) 0.052(10) -0.010(7) C96 0.084(8) 0.088(8) 0.165(12) -0.032(8) -0.001(8) 0.003(6) O104 0.050(8) 0.094(9) 0.110(12) -0.042(8) -0.005(8) 0.007(7) C105 0.075(7) 0.071(7) 0.142(11) 0.005(7) 0.028(7) -0.009(5) C106 0.065(7) 0.150(11) 0.106(9) -0.029(8) 0.009(6) 0.008(7) _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 C1 1.805(6) . ? P1 C2 1.805(6) . ? C1 N1 1.286(7) . ? C1 P2 1.855(6) . ? N1 C5 1.435(7) . ? N2 C2 1.292(7) . ? N2 C23 1.416(7) . ? P2 C2 1.858(6) . ? P2 P3 2.175(2) . ? C3 N3 1.285(7) . ? C3 P5 1.804(6) . ? C3 P4 1.868(6) . ? P3 P4 2.170(2) . ? N3 C41 1.426(7) . ? C4 N4 1.297(7) . ? C4 P5 1.801(6) . ? C4 P4 1.852(6) . ? N4 C59 1.417(7) . ? C5 C6 1.404(8) . ? C5 C10 1.433(8) . ? C6 C7 1.401(8) . ? C6 C11 1.542(8) . ? C7 C8 1.395(8) . ? C8 C9 1.386(9) . ? C8 C15 1.524(9) . ? C9 C10 1.382(8) . ? C10 C19 1.548(8) . ? C11 C12 1.504(11) . ? C11 C14 1.517(9) . ? C11 C13 1.524(11) . ? C15 C18 1.518(10) . ? C15 C17 1.516(11) . ? C15 C16 1.544(11) . ? C19 C21 1.527(9) . ? C19 C22 1.539(9) . ? C19 C20 1.538(9) . ? C23 C24 1.411(8) . ? C23 C28 1.437(8) . ? C24 C25 1.396(8) . ? C24 C29 1.551(8) . ? C25 C26 1.383(8) . ? C26 C27 1.387(8) . ? C26 C33 1.545(8) . ? C27 C28 1.379(8) . ? C28 C37 1.544(8) . ? C29 C32 1.499(9) . ? C29 C30 1.522(9) . ? C29 C31 1.574(10) . ? C33 C36 1.505(9) . ? C33 C34 1.519(9) . ? C33 C35 1.527(9) . ? C37 C40 1.530(10) . ? C37 C38 1.530(8) . ? C37 C39 1.545(9) . ? C41 C42 1.416(8) . ? C41 C46 1.418(8) . ? C42 C43 1.391(8) . ? C42 C47 1.557(9) . ? C43 C44 1.373(8) . ? C44 C45 1.371(8) . ? C44 C51 1.538(8) . ? C45 C46 1.405(8) . ? C46 C55 1.542(8) . ? C47 C48 1.530(10) . ? C47 C49 1.533(11) . ? C47 C50 1.541(9) . ? C51 C54 1.514(11) . ? C51 C53 1.521(10) . ? C51 C52 1.538(10) . ? C55 C56 1.487(9) . ? C55 C57 1.517(10) . ? C55 C58 1.592(11) . ? C59 C60 1.426(8) . ? C59 C64 1.429(8) . ? C60 C61 1.394(8) . ? C60 C65 1.539(8) . ? C61 C62 1.378(9) . ? C62 C63 1.389(8) . ? C62 C69 1.551(9) . ? C63 C64 1.388(8) . ? C64 C73 1.546(8) . ? C65 C67 1.532(10) . ? C65 C66 1.532(9) . ? C65 C68 1.542(10) . ? C69 C72 1.497(10) . ? C69 C71 1.513(10) . ? C69 C70 1.544(10) . ? C73 C74 1.485(13) . ? C73 C75 1.504(12) . ? C73 C76 1.517(10) . ? C77 O77 1.418(11) . ? C77 C78 1.479(12) . ? O77 C80 1.405(10) . ? C78 C79 1.482(10) . ? C79 C80 1.459(10) . ? C81 O81 1.405(12) . ? C81 C82 1.432(13) . ? O81 C84 1.387(11) . ? C82 C83 1.413(11) . ? C83 C84 1.368(12) . ? C85 O85 1.409(10) . ? C85 C86 1.463(11) . ? O85 C88 1.399(10) . ? C86 C87 1.452(12) . ? C87 C88 1.424(12) . ? C89 O89 1.366(9) . ? C89 C90 1.430(12) . ? O89 C92 1.404(10) . ? C90 C91 1.461(13) . ? C91 C92 1.460(12) . ? C93 O93 1.376(10) . ? C93 C94 1.445(11) . ? O93 C96 1.415(10) . ? C94 C95 1.445(11) . ? C95 C96 1.446(11) . ? O104 C106 1.267(16) 7_556 ? O104 C105 1.376(12) . ? C105 C106 1.451(11) . ? C105 C106 1.884(17) 7_556 ? C106 O104 1.267(16) 7_556 ? C106 C105 1.884(17) 7_556 ? O111 C115 1.360(17) . ? O111 C112 1.371(19) . ? C112 C113 1.527(18) . ? C113 C114 1.537(19) . ? C114 C115 1.531(19) . ? O121 C122 1.324(17) . ? O121 C125 1.345(17) . ? C122 C123 1.522(18) . ? C123 C124 1.501(18) . ? C124 C125 1.525(19) . ? O97 C99 1.01(2) 2 ? O97 C98 1.322(13) . ? C99 O97 1.01(2) 2 ? C99 C98 1.414(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 C1 P1 C2 81.9(3) . . ? N1 C1 P1 136.1(4) . . ? N1 C1 P2 124.6(4) . . ? P1 C1 P2 99.1(3) . . ? C1 N1 C5 118.4(5) . . ? C2 N2 C23 116.0(5) . . ? C1 P2 C2 79.1(3) . . ? C1 P2 P3 110.33(18) . . ? C2 P2 P3 111.60(19) . . ? N2 C2 P1 133.8(4) . . ? N2 C2 P2 127.0(4) . . ? P1 C2 P2 99.0(3) . . ? N3 C3 P5 134.0(4) . . ? N3 C3 P4 126.9(4) . . ? P5 C3 P4 98.7(3) . . ? P4 P3 P2 94.64(8) . . ? C3 N3 C41 116.1(5) . . ? N4 C4 P5 136.2(5) . . ? N4 C4 P4 124.2(4) . . ? P5 C4 P4 99.4(3) . . ? C4 P4 C3 79.1(3) . . ? C4 P4 P3 110.82(18) . . ? C3 P4 P3 111.57(18) . . ? C4 N4 C59 121.7(5) . . ? C6 C5 C10 120.2(5) . . ? C6 C5 N1 120.2(5) . . ? C10 C5 N1 119.4(5) . . ? C4 P5 C3 82.1(3) . . ? C7 C6 C5 118.3(5) . . ? C7 C6 C11 116.8(5) . . ? C5 C6 C11 124.7(5) . . ? C8 C7 C6 123.1(6) . . ? C9 C8 C7 116.4(6) . . ? C9 C8 C15 121.6(6) . . ? C7 C8 C15 122.0(6) . . ? C10 C9 C8 124.4(6) . . ? C9 C10 C5 117.4(5) . . ? C9 C10 C19 119.6(5) . . ? C5 C10 C19 123.0(5) . . ? C12 C11 C14 105.4(7) . . ? C12 C11 C13 107.8(8) . . ? C14 C11 C13 105.4(7) . . ? C12 C11 C6 109.4(6) . . ? C14 C11 C6 113.9(5) . . ? C13 C11 C6 114.5(6) . . ? C18 C15 C17 108.9(7) . . ? C18 C15 C8 111.5(6) . . ? C17 C15 C8 112.5(6) . . ? C18 C15 C16 108.6(6) . . ? C17 C15 C16 107.1(7) . . ? C8 C15 C16 108.1(6) . . ? C21 C19 C22 108.1(6) . . ? C21 C19 C20 105.6(5) . . ? C22 C19 C20 106.3(6) . . ? C21 C19 C10 113.3(5) . . ? C22 C19 C10 111.8(5) . . ? C20 C19 C10 111.2(5) . . ? C24 C23 N2 120.9(5) . . ? C24 C23 C28 119.1(5) . . ? N2 C23 C28 120.0(5) . . ? C25 C24 C23 118.5(5) . . ? C25 C24 C29 118.3(5) . . ? C23 C24 C29 123.0(5) . . ? C26 C25 C24 123.4(5) . . ? C25 C26 C27 116.5(5) . . ? C25 C26 C33 122.5(5) . . ? C27 C26 C33 121.0(5) . . ? C28 C27 C26 124.1(5) . . ? C27 C28 C23 117.9(5) . . ? C27 C28 C37 119.6(5) . . ? C23 C28 C37 122.5(5) . . ? C32 C29 C30 107.9(6) . . ? C32 C29 C24 112.7(5) . . ? C30 C29 C24 116.5(5) . . ? C32 C29 C31 104.4(6) . . ? C30 C29 C31 108.2(6) . . ? C24 C29 C31 106.4(5) . . ? C36 C33 C34 109.2(6) . . ? C36 C33 C35 108.3(6) . . ? C34 C33 C35 107.5(5) . . ? C36 C33 C26 109.6(5) . . ? C34 C33 C26 110.0(5) . . ? C35 C33 C26 112.2(5) . . ? C40 C37 C38 105.4(6) . . ? C40 C37 C28 110.9(5) . . ? C38 C37 C28 111.5(5) . . ? C40 C37 C39 109.2(6) . . ? C38 C37 C39 107.1(5) . . ? C28 C37 C39 112.5(5) . . ? C42 C41 C46 120.7(5) . . ? C42 C41 N3 119.6(5) . . ? C46 C41 N3 119.7(5) . . ? C43 C42 C41 117.4(6) . . ? C43 C42 C47 119.9(5) . . ? C41 C42 C47 122.6(5) . . ? C44 C43 C42 123.7(6) . . ? C45 C44 C43 117.4(5) . . ? C45 C44 C51 119.2(5) . . ? C43 C44 C51 123.4(5) . . ? C44 C45 C46 123.6(6) . . ? C45 C46 C41 116.7(5) . . ? C45 C46 C55 118.1(5) . . ? C41 C46 C55 124.8(5) . . ? C48 C47 C49 110.8(7) . . ? C48 C47 C50 108.8(6) . . ? C49 C47 C50 105.5(6) . . ? C48 C47 C42 112.1(6) . . ? C49 C47 C42 108.8(6) . . ? C50 C47 C42 110.7(5) . . ? C54 C51 C53 110.6(7) . . ? C54 C51 C52 109.2(7) . . ? C53 C51 C52 105.7(6) . . ? C54 C51 C44 109.1(6) . . ? C53 C51 C44 111.1(5) . . ? C52 C51 C44 111.2(6) . . ? C56 C55 C57 109.3(6) . . ? C56 C55 C46 114.4(5) . . ? C57 C55 C46 116.7(6) . . ? C56 C55 C58 103.3(6) . . ? C57 C55 C58 107.0(7) . . ? C46 C55 C58 104.8(6) . . ? N4 C59 C60 119.1(5) . . ? N4 C59 C64 120.9(5) . . ? C60 C59 C64 119.7(5) . . ? C61 C60 C59 117.7(5) . . ? C61 C60 C65 118.4(5) . . ? C59 C60 C65 123.9(5) . . ? C62 C61 C60 124.0(6) . . ? C61 C62 C63 116.9(6) . . ? C61 C62 C69 123.2(6) . . ? C63 C62 C69 119.9(6) . . ? C62 C63 C64 123.6(6) . . ? C63 C64 C59 118.0(5) . . ? C63 C64 C73 117.4(5) . . ? C59 C64 C73 124.6(5) . . ? C67 C65 C66 106.5(6) . . ? C67 C65 C60 112.7(6) . . ? C66 C65 C60 111.9(6) . . ? C67 C65 C68 107.6(6) . . ? C66 C65 C68 106.6(6) . . ? C60 C65 C68 111.1(5) . . ? C72 C69 C71 108.0(6) . . ? C72 C69 C70 109.2(7) . . ? C71 C69 C70 107.8(7) . . ? C72 C69 C62 112.5(6) . . ? C71 C69 C62 110.5(6) . . ? C70 C69 C62 108.8(6) . . ? C74 C73 C75 105.3(10) . . ? C74 C73 C76 103.8(8) . . ? C75 C73 C76 108.5(8) . . ? C74 C73 C64 113.2(7) . . ? C75 C73 C64 112.4(6) . . ? C76 C73 C64 112.9(5) . . ? O77 C77 C78 109.1(10) . . ? C80 O77 C77 106.6(9) . . ? C77 C78 C79 101.9(9) . . ? C80 C79 C78 103.4(9) . . ? O77 C80 C79 105.9(8) . . ? O81 C81 C82 105.9(11) . . ? C84 O81 C81 106.2(11) . . ? C83 C82 C81 103.6(12) . . ? C84 C83 C82 110.2(13) . . ? C83 C84 O81 106.7(12) . . ? O85 C85 C86 104.9(9) . . ? C88 O85 C85 109.2(8) . . ? C87 C86 C85 105.7(11) . . ? C88 C87 C86 103.1(11) . . ? O85 C88 C87 108.1(10) . . ? O89 C89 C90 107.6(10) . . ? C89 O89 C92 108.1(8) . . ? C89 C90 C91 102.6(12) . . ? C92 C91 C90 106.4(10) . . ? O89 C92 C91 105.8(9) . . ? O93 C93 C94 109.3(9) . . ? C93 O93 C96 107.7(7) . . ? C93 C94 C95 105.3(9) . . ? C94 C95 C96 104.6(10) . . ? O93 C96 C95 108.1(8) . . ? C106 O104 C105 90.8(10) 7_556 . ? O104 C105 C106 122.5(10) . . ? O104 C105 C106 42.3(7) . 7_556 ? C106 C105 C106 90.4(8) . 7_556 ? O104 C106 C105 125.0(11) 7_556 . ? O104 C106 C105 46.9(7) 7_556 7_556 ? C105 C106 C105 89.6(8) . 7_556 ? C115 O111 C112 104.0(19) . . ? O111 C112 C113 116(2) . . ? C112 C113 C114 86(2) . . ? C115 C114 C113 110(2) . . ? O111 C115 C114 105(2) . . ? C122 O121 C125 117(2) . . ? O121 C122 C123 104.4(19) . . ? C124 C123 C122 98(2) . . ? C123 C124 C125 101(2) . . ? O121 C125 C124 100(2) . . ? C99 O97 C98 109.9(19) 2 . ? O97 C99 C98 112(2) 2 . ? O97 C98 C99 110.4(17) . . ? 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 C2 P1 C1 N1 178.4(6) . . . . ? C2 P1 C1 P2 -7.4(3) . . . . ? P1 C1 N1 C5 -2.6(9) . . . . ? P2 C1 N1 C5 -175.6(4) . . . . ? N1 C1 P2 C2 -177.7(5) . . . . ? P1 C1 P2 C2 7.2(2) . . . . ? N1 C1 P2 P3 -68.5(5) . . . . ? P1 C1 P2 P3 116.4(2) . . . . ? C23 N2 C2 P1 1.5(8) . . . . ? C23 N2 C2 P2 175.4(4) . . . . ? C1 P1 C2 N2 -177.6(6) . . . . ? C1 P1 C2 P2 7.4(3) . . . . ? C1 P2 C2 N2 177.3(6) . . . . ? P3 P2 C2 N2 69.6(5) . . . . ? C1 P2 C2 P1 -7.2(2) . . . . ? P3 P2 C2 P1 -115.0(2) . . . . ? C1 P2 P3 P4 134.6(2) . . . . ? C2 P2 P3 P4 -139.4(2) . . . . ? P5 C3 N3 C41 2.7(8) . . . . ? P4 C3 N3 C41 173.9(4) . . . . ? N4 C4 P4 C3 -177.9(5) . . . . ? P5 C4 P4 C3 6.2(2) . . . . ? N4 C4 P4 P3 -68.8(5) . . . . ? P5 C4 P4 P3 115.3(2) . . . . ? N3 C3 P4 C4 -179.8(5) . . . . ? P5 C3 P4 C4 -6.2(2) . . . . ? N3 C3 P4 P3 71.9(5) . . . . ? P5 C3 P4 P3 -114.4(2) . . . . ? P2 P3 P4 C4 136.9(2) . . . . ? P2 P3 P4 C3 -137.0(2) . . . . ? P5 C4 N4 C59 -1.4(9) . . . . ? P4 C4 N4 C59 -175.5(4) . . . . ? C1 N1 C5 C6 91.4(6) . . . . ? C1 N1 C5 C10 -93.4(6) . . . . ? N4 C4 P5 C3 178.6(6) . . . . ? P4 C4 P5 C3 -6.4(3) . . . . ? N3 C3 P5 C4 179.2(6) . . . . ? P4 C3 P5 C4 6.3(3) . . . . ? C10 C5 C6 C7 4.0(8) . . . . ? N1 C5 C6 C7 179.1(5) . . . . ? C10 C5 C6 C11 -170.0(5) . . . . ? N1 C5 C6 C11 5.2(8) . . . . ? C5 C6 C7 C8 -0.5(9) . . . . ? C11 C6 C7 C8 173.9(6) . . . . ? C6 C7 C8 C9 -1.8(9) . . . . ? C6 C7 C8 C15 178.9(6) . . . . ? C7 C8 C9 C10 0.7(9) . . . . ? C15 C8 C9 C10 180.0(6) . . . . ? C8 C9 C10 C5 2.7(9) . . . . ? C8 C9 C10 C19 -176.2(6) . . . . ? C6 C5 C10 C9 -5.0(8) . . . . ? N1 C5 C10 C9 179.8(5) . . . . ? C6 C5 C10 C19 173.8(5) . . . . ? N1 C5 C10 C19 -1.4(8) . . . . ? C7 C6 C11 C12 -112.7(8) . . . . ? C5 C6 C11 C12 61.4(9) . . . . ? C7 C6 C11 C14 4.9(9) . . . . ? C5 C6 C11 C14 178.9(7) . . . . ? C7 C6 C11 C13 126.3(8) . . . . ? C5 C6 C11 C13 -59.7(10) . . . . ? C9 C8 C15 C18 -45.7(9) . . . . ? C7 C8 C15 C18 133.6(7) . . . . ? C9 C8 C15 C17 -168.5(7) . . . . ? C7 C8 C15 C17 10.8(10) . . . . ? C9 C8 C15 C16 73.6(8) . . . . ? C7 C8 C15 C16 -107.1(7) . . . . ? C9 C10 C19 C21 127.8(6) . . . . ? C5 C10 C19 C21 -51.0(7) . . . . ? C9 C10 C19 C22 -109.7(7) . . . . ? C5 C10 C19 C22 71.5(7) . . . . ? C9 C10 C19 C20 9.0(8) . . . . ? C5 C10 C19 C20 -169.8(6) . . . . ? C2 N2 C23 C24 -89.2(6) . . . . ? C2 N2 C23 C28 91.7(6) . . . . ? N2 C23 C24 C25 173.5(5) . . . . ? C28 C23 C24 C25 -7.3(8) . . . . ? N2 C23 C24 C29 -12.1(8) . . . . ? C28 C23 C24 C29 167.1(5) . . . . ? C23 C24 C25 C26 2.6(9) . . . . ? C29 C24 C25 C26 -172.1(6) . . . . ? C24 C25 C26 C27 1.8(9) . . . . ? C24 C25 C26 C33 -177.5(5) . . . . ? C25 C26 C27 C28 -1.3(9) . . . . ? C33 C26 C27 C28 178.0(6) . . . . ? C26 C27 C28 C23 -3.4(9) . . . . ? C26 C27 C28 C37 175.3(5) . . . . ? C24 C23 C28 C27 7.7(8) . . . . ? N2 C23 C28 C27 -173.1(5) . . . . ? C24 C23 C28 C37 -171.0(5) . . . . ? N2 C23 C28 C37 8.2(8) . . . . ? C25 C24 C29 C32 -2.3(9) . . . . ? C23 C24 C29 C32 -176.8(6) . . . . ? C25 C24 C29 C30 -127.8(7) . . . . ? C23 C24 C29 C30 57.7(9) . . . . ? C25 C24 C29 C31 111.5(6) . . . . ? C23 C24 C29 C31 -62.9(7) . . . . ? C25 C26 C33 C36 114.4(7) . . . . ? C27 C26 C33 C36 -64.9(7) . . . . ? C25 C26 C33 C34 -125.5(6) . . . . ? C27 C26 C33 C34 55.2(8) . . . . ? C25 C26 C33 C35 -5.9(8) . . . . ? C27 C26 C33 C35 174.8(6) . . . . ? C27 C28 C37 C40 -128.6(6) . . . . ? C23 C28 C37 C40 50.2(7) . . . . ? C27 C28 C37 C38 -11.5(8) . . . . ? C23 C28 C37 C38 167.2(6) . . . . ? C27 C28 C37 C39 108.8(7) . . . . ? C23 C28 C37 C39 -72.4(8) . . . . ? C3 N3 C41 C42 95.6(6) . . . . ? C3 N3 C41 C46 -87.0(6) . . . . ? C46 C41 C42 C43 7.3(9) . . . . ? N3 C41 C42 C43 -175.2(5) . . . . ? C46 C41 C42 C47 -169.2(6) . . . . ? N3 C41 C42 C47 8.2(9) . . . . ? C41 C42 C43 C44 -1.0(10) . . . . ? C47 C42 C43 C44 175.7(6) . . . . ? C42 C43 C44 C45 -4.2(10) . . . . ? C42 C43 C44 C51 178.1(6) . . . . ? C43 C44 C45 C46 3.2(9) . . . . ? C51 C44 C45 C46 -179.0(6) . . . . ? C44 C45 C46 C41 2.8(9) . . . . ? C44 C45 C46 C55 -169.8(6) . . . . ? C42 C41 C46 C45 -8.2(8) . . . . ? N3 C41 C46 C45 174.4(5) . . . . ? C42 C41 C46 C55 163.9(6) . . . . ? N3 C41 C46 C55 -13.5(9) . . . . ? C43 C42 C47 C48 117.2(7) . . . . ? C41 C42 C47 C48 -66.3(9) . . . . ? C43 C42 C47 C49 -119.9(7) . . . . ? C41 C42 C47 C49 56.5(8) . . . . ? C43 C42 C47 C50 -4.5(9) . . . . ? C41 C42 C47 C50 172.0(6) . . . . ? C45 C44 C51 C54 69.7(8) . . . . ? C43 C44 C51 C54 -112.6(8) . . . . ? C45 C44 C51 C53 -52.4(8) . . . . ? C43 C44 C51 C53 125.2(7) . . . . ? C45 C44 C51 C52 -169.8(6) . . . . ? C43 C44 C51 C52 7.8(9) . . . . ? C45 C46 C55 C56 -2.8(9) . . . . ? C41 C46 C55 C56 -174.8(7) . . . . ? C45 C46 C55 C57 -132.2(7) . . . . ? C41 C46 C55 C57 55.8(10) . . . . ? C45 C46 C55 C58 109.6(7) . . . . ? C41 C46 C55 C58 -62.3(8) . . . . ? C4 N4 C59 C60 -94.3(7) . . . . ? C4 N4 C59 C64 92.0(7) . . . . ? N4 C59 C60 C61 -175.9(5) . . . . ? C64 C59 C60 C61 -2.1(8) . . . . ? N4 C59 C60 C65 0.9(8) . . . . ? C64 C59 C60 C65 174.7(5) . . . . ? C59 C60 C61 C62 0.7(9) . . . . ? C65 C60 C61 C62 -176.2(6) . . . . ? C60 C61 C62 C63 0.6(9) . . . . ? C60 C61 C62 C69 178.5(6) . . . . ? C61 C62 C63 C64 -0.6(9) . . . . ? C69 C62 C63 C64 -178.5(6) . . . . ? C62 C63 C64 C59 -0.8(9) . . . . ? C62 C63 C64 C73 177.9(6) . . . . ? N4 C59 C64 C63 175.8(5) . . . . ? C60 C59 C64 C63 2.1(8) . . . . ? N4 C59 C64 C73 -2.8(8) . . . . ? C60 C59 C64 C73 -176.5(5) . . . . ? C61 C60 C65 C67 127.0(6) . . . . ? C59 C60 C65 C67 -49.7(8) . . . . ? C61 C60 C65 C66 7.0(9) . . . . ? C59 C60 C65 C66 -169.7(6) . . . . ? C61 C60 C65 C68 -112.1(7) . . . . ? C59 C60 C65 C68 71.2(8) . . . . ? C61 C62 C69 C72 -5.2(9) . . . . ? C63 C62 C69 C72 172.6(6) . . . . ? C61 C62 C69 C71 -126.0(7) . . . . ? C63 C62 C69 C71 51.8(8) . . . . ? C61 C62 C69 C70 115.9(8) . . . . ? C63 C62 C69 C70 -66.3(8) . . . . ? C63 C64 C73 C74 -133.0(9) . . . . ? C59 C64 C73 C74 45.6(11) . . . . ? C63 C64 C73 C75 107.8(9) . . . . ? C59 C64 C73 C75 -73.6(10) . . . . ? C63 C64 C73 C76 -15.5(9) . . . . ? C59 C64 C73 C76 163.1(7) . . . . ? C78 C77 O77 C80 -5.7(15) . . . . ? O77 C77 C78 C79 -16.7(14) . . . . ? C77 C78 C79 C80 31.7(12) . . . . ? C77 O77 C80 C79 26.4(13) . . . . ? C78 C79 C80 O77 -36.9(11) . . . . ? C82 C81 O81 C84 -27.9(19) . . . . ? O81 C81 C82 C83 21(2) . . . . ? C81 C82 C83 C84 -7(2) . . . . ? C82 C83 C84 O81 -10(2) . . . . ? C81 O81 C84 C83 23(2) . . . . ? C86 C85 O85 C88 -6.1(13) . . . . ? O85 C85 C86 C87 22.6(16) . . . . ? C85 C86 C87 C88 -30.0(18) . . . . ? C85 O85 C88 C87 -13.1(15) . . . . ? C86 C87 C88 O85 26.7(17) . . . . ? C90 C89 O89 C92 29.4(16) . . . . ? O89 C89 C90 C91 -31.0(19) . . . . ? C89 C90 C91 C92 21(2) . . . . ? C89 O89 C92 C91 -14.9(15) . . . . ? C90 C91 C92 O89 -4.7(19) . . . . ? C94 C93 O93 C96 4.0(16) . . . . ? O93 C93 C94 C95 -16.6(17) . . . . ? C93 C94 C95 C96 22.0(16) . . . . ? C93 O93 C96 C95 10.3(15) . . . . ? C94 C95 C96 O93 -20.3(15) . . . . ? C106 O104 C105 C106 46.5(14) 7_556 . . . ? O104 C105 C106 O104 -62.3(18) . . . 7_556 ? C106 C105 C106 O104 -33.1(11) 7_556 . . 7_556 ? O104 C105 C106 C105 -29.2(10) . . . 7_556 ? C106 C105 C106 C105 0.000(2) 7_556 . . 7_556 ? C115 O111 C112 C113 -35(3) . . . . ? O111 C112 C113 C114 44(3) . . . . ? C112 C113 C114 C115 -36(4) . . . . ? C112 O111 C115 C114 6(3) . . . . ? C113 C114 C115 O111 23(5) . . . . ? C125 O121 C122 C123 -11(3) . . . . ? O121 C122 C123 C124 33(3) . . . . ? C122 C123 C124 C125 -42(3) . . . . ? C122 O121 C125 C124 -17(3) . . . . ? C123 C124 C125 O121 37(3) . . . . ? C99 O97 C98 C99 -1(3) 2 . . . ? O97 C99 C98 O97 -63(3) 2 . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 24.77 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.783 _refine_diff_density_min -0.809 _refine_diff_density_rms 0.126 #===END data_08138 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C128 H220 Cs2 N4 O26 P6' _chemical_formula_weight 2682.72 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cs' 'Cs' -0.3680 2.1192 '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 14.607(4) _cell_length_b 21.454(6) _cell_length_c 23.662(7) _cell_angle_alpha 92.847(7) _cell_angle_beta 91.262(7) _cell_angle_gamma 103.893(7) _cell_volume 7185(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6449 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 19.95 _exptl_crystal_description irreg.block _exptl_crystal_colour gold _exptl_crystal_size_min 0.33 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_max 0.40 _exptl_crystal_density_diffrn 1.240 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2848 _exptl_absorpt_coefficient_mu 0.639 _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 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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 35862 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.2161 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 0.86 _diffrn_reflns_theta_max 26.51 _reflns_number_total 35875 _reflns_number_gt 15194 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.1000P)^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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 35875 _refine_ls_number_parameters 1496 _refine_ls_number_restraints 94 _refine_ls_R_factor_all 0.1833 _refine_ls_R_factor_gt 0.0841 _refine_ls_wR_factor_ref 0.2434 _refine_ls_wR_factor_gt 0.1986 _refine_ls_goodness_of_fit_ref 0.965 _refine_ls_restrained_S_all 0.965 _refine_ls_shift/su_max 0.190 _refine_ls_shift/su_mean 0.002 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 Cs1 Cs -0.12831(4) -0.05389(3) -0.43305(3) 0.03579(18) Uani 1 1 d . . 2 P1 P -0.02450(15) -0.21544(11) -0.46267(11) 0.0325(6) Uani 1 1 d . A 1 N1 N -0.2099(5) -0.2655(3) -0.4987(3) 0.0313(18) Uani 1 1 d . A 1 C1 C -0.1279(5) -0.2175(4) -0.5043(3) 0.027(2) Uani 1 1 d . A 1 Cs2 Cs -0.13748(4) -0.06135(3) -0.06827(3) 0.03736(18) Uani 1 1 d . . 2 P2 P -0.13297(16) -0.15958(11) -0.55266(11) 0.0324(6) Uani 1 1 d . A 1 N2 N 0.1466(4) -0.1359(3) -0.4719(3) 0.0291(17) Uani 1 1 d . A 1 C2 C 0.0498(5) -0.1503(4) -0.4920(4) 0.027(2) Uani 1 1 d . A 1 P3 P 0.01011(15) -0.10463(11) -0.54259(11) 0.0331(6) Uani 1 1 d . A 1 C3 C -0.2049(5) -0.3255(4) -0.4724(4) 0.033(2) Uani 1 1 d . A 1 C4 C -0.1712(6) -0.3731(4) -0.5036(4) 0.033(2) Uani 1 1 d . A 1 C5 C -0.1570(6) -0.4250(4) -0.4733(5) 0.050(3) Uani 1 1 d . A 1 H5A H -0.1354 -0.4571 -0.4929 0.060 Uiso 1 1 calc R A 1 C6 C -0.1735(6) -0.4313(4) -0.4148(4) 0.039(2) Uani 1 1 d . A 1 C7 C -0.2135(6) -0.3854(4) -0.3886(4) 0.037(2) Uani 1 1 d . A 1 H7A H -0.2303 -0.3904 -0.3511 0.044 Uiso 1 1 calc R A 1 C8 C -0.2297(6) -0.3329(4) -0.4147(4) 0.032(2) Uani 1 1 d . A 1 C9 C -0.1520(6) -0.3758(4) -0.5670(4) 0.036(2) Uani 1 1 d . A 1 C10 C -0.2112(8) -0.3407(6) -0.6041(4) 0.065(3) Uani 1 1 d . A 1 H10U H -0.1999 -0.2965 -0.5908 0.098 Uiso 1 1 calc R A 1 H10V H -0.2770 -0.3610 -0.6017 0.098 Uiso 1 1 calc R A 1 H10W H -0.1932 -0.3432 -0.6428 0.098 Uiso 1 1 calc R A 1 C11 C -0.0453(7) -0.3451(6) -0.5767(5) 0.074(4) Uani 1 1 d . A 1 H11U H -0.0289 -0.3016 -0.5610 0.110 Uiso 1 1 calc R A 1 H11V H -0.0344 -0.3455 -0.6166 0.110 Uiso 1 1 calc R A 1 H11W H -0.0072 -0.3695 -0.5585 0.110 Uiso 1 1 calc R A 1 C12 C -0.1776(7) -0.4452(5) -0.5929(5) 0.060(3) Uani 1 1 d . A 1 H12Y H -0.1435 -0.4707 -0.5726 0.090 Uiso 1 1 calc R A 1 H12Z H -0.1611 -0.4453 -0.6319 0.090 Uiso 1 1 calc R A 1 H13A H -0.2442 -0.4630 -0.5903 0.090 Uiso 1 1 calc R A 1 C13 C -0.1534(7) -0.4882(5) -0.3866(4) 0.045(3) Uani 1 1 d . A 1 C14 C -0.0509(8) -0.4923(6) -0.3959(5) 0.079(4) Uani 1 1 d . A 1 H14A H -0.0403 -0.4948 -0.4357 0.119 Uiso 1 1 calc R A 1 H14B H -0.0402 -0.5299 -0.3792 0.119 Uiso 1 1 calc R A 1 H14C H -0.0083 -0.4547 -0.3785 0.119 Uiso 1 1 calc R A 1 C15 C -0.2174(9) -0.5498(5) -0.4106(6) 0.085(4) Uani 1 1 d . A 1 H15A H -0.2114 -0.5531 -0.4509 0.127 Uiso 1 1 calc R A 1 H15B H -0.2816 -0.5502 -0.4022 0.127 Uiso 1 1 calc R A 1 H15C H -0.2003 -0.5856 -0.3941 0.127 Uiso 1 1 calc R A 1 C16 C -0.1647(8) -0.4841(6) -0.3208(5) 0.069(4) Uani 1 1 d . A 1 H16A H -0.2280 -0.4817 -0.3128 0.103 Uiso 1 1 calc R A 1 H16B H -0.1210 -0.4465 -0.3044 0.103 Uiso 1 1 calc R A 1 H16C H -0.1522 -0.5217 -0.3050 0.103 Uiso 1 1 calc R A 1 C17 C -0.2849(6) -0.2865(5) -0.3831(4) 0.041(2) Uani 1 1 d . A 1 C18 C -0.3024(8) -0.3070(5) -0.3208(4) 0.067(3) Uani 1 1 d . A 1 H18A H -0.3356 -0.2790 -0.3016 0.100 Uiso 1 1 calc R A 1 H18B H -0.2429 -0.3038 -0.3014 0.100 Uiso 1 1 calc R A 1 H18C H -0.3394 -0.3505 -0.3213 0.100 Uiso 1 1 calc R A 1 C19 C -0.3786(6) -0.2905(5) -0.4128(5) 0.055(3) Uani 1 1 d . A 1 H19A H -0.3685 -0.2776 -0.4508 0.083 Uiso 1 1 calc R A 1 H19B H -0.4109 -0.2626 -0.3929 0.083 Uiso 1 1 calc R A 1 H19C H -0.4161 -0.3340 -0.4134 0.083 Uiso 1 1 calc R A 1 C20 C -0.2261(7) -0.2174(4) -0.3774(4) 0.052(3) Uani 1 1 d . A 1 H20A H -0.2129 -0.2017 -0.4144 0.078 Uiso 1 1 calc R A 1 H20B H -0.1678 -0.2159 -0.3572 0.078 Uiso 1 1 calc R A 1 H20C H -0.2604 -0.1911 -0.3570 0.078 Uiso 1 1 calc R A 1 C21 C 0.2157(6) -0.0830(4) -0.4929(4) 0.028(2) Uani 1 1 d . A 1 C22 C 0.2564(5) -0.0871(4) -0.5465(4) 0.030(2) Uani 1 1 d . A 1 C23 C 0.3179(6) -0.0324(4) -0.5633(4) 0.037(2) Uani 1 1 d . A 1 H23A H 0.3416 -0.0339 -0.5994 0.045 Uiso 1 1 calc R A 1 C24 C 0.3469(5) 0.0245(4) -0.5308(4) 0.028(2) Uani 1 1 d . A 1 C25 C 0.3121(5) 0.0257(4) -0.4744(4) 0.030(2) Uani 1 1 d . A 1 H25A H 0.3325 0.0625 -0.4506 0.035 Uiso 1 1 calc R A 1 C26 C 0.2480(5) -0.0276(4) -0.4549(4) 0.028(2) Uani 1 1 d . A 1 C27 C 0.2423(6) -0.1469(4) -0.5878(4) 0.036(2) Uani 1 1 d . A 1 C28 C 0.3424(6) -0.1607(5) -0.5947(4) 0.049(3) Uani 1 1 d . A 1 H28A H 0.3859 -0.1227 -0.6061 0.074 Uiso 1 1 calc R A 1 H28B H 0.3385 -0.1950 -0.6230 0.074 Uiso 1 1 calc R A 1 H28C H 0.3642 -0.1729 -0.5592 0.074 Uiso 1 1 calc R A 1 C29 C 0.1764(7) -0.2116(5) -0.5706(4) 0.051(3) Uani 1 1 d . A 1 H29A H 0.1134 -0.2064 -0.5666 0.076 Uiso 1 1 calc R A 1 H29B H 0.1991 -0.2234 -0.5352 0.076 Uiso 1 1 calc R A 1 H29C H 0.1763 -0.2448 -0.5993 0.076 Uiso 1 1 calc R A 1 C30 C 0.2086(6) -0.1315(5) -0.6461(4) 0.049(3) Uani 1 1 d . A 1 H30A H 0.1473 -0.1228 -0.6434 0.073 Uiso 1 1 calc R A 1 H30B H 0.2050 -0.1676 -0.6724 0.073 Uiso 1 1 calc R A 1 H30C H 0.2523 -0.0945 -0.6591 0.073 Uiso 1 1 calc R A 1 C31 C 0.4196(6) 0.0821(4) -0.5516(4) 0.032(2) Uani 1 1 d . A 1 C32 C 0.5133(6) 0.0637(5) -0.5570(5) 0.050(3) Uani 1 1 d . A 1 H32A H 0.5046 0.0250 -0.5807 0.074 Uiso 1 1 calc R A 1 H32B H 0.5366 0.0567 -0.5201 0.074 Uiso 1 1 calc R A 1 H32C H 0.5579 0.0978 -0.5734 0.074 Uiso 1 1 calc R A 1 C33 C 0.4319(6) 0.1453(4) -0.5137(5) 0.052(3) Uani 1 1 d . A 1 H33A H 0.4512 0.1383 -0.4760 0.078 Uiso 1 1 calc R A 1 H33B H 0.3730 0.1577 -0.5128 0.078 Uiso 1 1 calc R A 1 H33C H 0.4790 0.1788 -0.5291 0.078 Uiso 1 1 calc R A 1 C34 C 0.3888(6) 0.0977(5) -0.6109(4) 0.055(3) Uani 1 1 d . A 1 H34A H 0.3809 0.0604 -0.6363 0.083 Uiso 1 1 calc R A 1 H34B H 0.4363 0.1322 -0.6247 0.083 Uiso 1 1 calc R A 1 H34C H 0.3302 0.1104 -0.6087 0.083 Uiso 1 1 calc R A 1 C35 C 0.2189(5) -0.0219(5) -0.3927(4) 0.033(2) Uani 1 1 d . A 1 C36 C 0.2472(7) -0.0774(5) -0.3594(4) 0.048(3) Uani 1 1 d . A 1 H36A H 0.3140 -0.0730 -0.3610 0.072 Uiso 1 1 calc R A 1 H36B H 0.2146 -0.1185 -0.3765 0.072 Uiso 1 1 calc R A 1 H36C H 0.2300 -0.0743 -0.3207 0.072 Uiso 1 1 calc R A 1 C37 C 0.1124(6) -0.0282(5) -0.3896(4) 0.043(3) Uani 1 1 d . A 1 H37A H 0.0957 0.0058 -0.4093 0.065 Uiso 1 1 calc R A 1 H37B H 0.0957 -0.0253 -0.3507 0.065 Uiso 1 1 calc R A 1 H37C H 0.0791 -0.0690 -0.4069 0.065 Uiso 1 1 calc R A 1 C38 C 0.2702(6) 0.0428(5) -0.3618(4) 0.042(3) Uani 1 1 d . A 1 H38A H 0.2547 0.0776 -0.3807 0.062 Uiso 1 1 calc R A 1 H38B H 0.3371 0.0471 -0.3621 0.062 Uiso 1 1 calc R A 1 H38C H 0.2506 0.0437 -0.3234 0.062 Uiso 1 1 calc R A 1 P41 P 0.03705(15) 0.22082(12) 0.04029(11) 0.0340(6) Uani 1 1 d . B 1 N41 N -0.1364(4) 0.1408(3) 0.0291(3) 0.0326(18) Uani 1 1 d . B 1 C41 C -0.0447(5) 0.1505(4) 0.0102(4) 0.032(2) Uani 1 1 d . B 1 P42 P -0.01008(15) 0.10009(12) -0.04163(10) 0.0331(6) Uani 1 1 d . B 1 N42 N 0.2177(5) 0.2673(3) 0.0040(3) 0.0315(18) Uani 1 1 d . B 1 C42 C 0.1359(6) 0.2171(4) -0.0021(4) 0.032(2) Uani 1 1 d . B 1 P43 P 0.13209(15) 0.15246(12) -0.05018(11) 0.0333(6) Uani 1 1 d . B 1 C43 C -0.2097(6) 0.0871(5) 0.0085(4) 0.034(2) Uani 1 1 d . B 1 C44 C -0.2547(6) 0.0854(4) -0.0448(4) 0.033(2) Uani 1 1 d . B 1 C45 C -0.3229(6) 0.0284(4) -0.0618(4) 0.034(2) Uani 1 1 d . B 1 H45A H -0.3528 0.0268 -0.0971 0.040 Uiso 1 1 calc R B 1 C46 C -0.3493(5) -0.0258(4) -0.0300(4) 0.033(2) Uani 1 1 d . B 1 C47 C -0.3064(5) -0.0199(4) 0.0230(4) 0.034(2) Uani 1 1 d . B 1 H47A H -0.3236 -0.0542 0.0463 0.041 Uiso 1 1 calc R B 1 C48 C -0.2384(5) 0.0345(4) 0.0441(4) 0.026(2) Uani 1 1 d . B 1 C49 C -0.2469(6) 0.1396(5) -0.0860(4) 0.042(3) Uani 1 1 d . B 1 C50 C -0.1776(7) 0.2039(4) -0.0695(5) 0.055(3) Uani 1 1 d . B 1 H50A H -0.1148 0.1976 -0.0662 0.083 Uiso 1 1 calc R B 1 H50B H -0.1944 0.2207 -0.0339 0.083 Uiso 1 1 calc R B 1 H50C H -0.1800 0.2337 -0.0981 0.083 Uiso 1 1 calc R B 1 C51 C -0.3467(7) 0.1563(5) -0.0912(5) 0.059(3) Uani 1 1 d . B 1 H51A H -0.3942 0.1179 -0.1018 0.088 Uiso 1 1 calc R B 1 H51B H -0.3450 0.1871 -0.1195 0.088 Uiso 1 1 calc R B 1 H51C H -0.3611 0.1741 -0.0554 0.088 Uiso 1 1 calc R B 1 C52 C -0.2215(7) 0.1168(5) -0.1451(4) 0.058(3) Uani 1 1 d . B 1 H52A H -0.1612 0.1064 -0.1427 0.087 Uiso 1 1 calc R B 1 H52B H -0.2188 0.1505 -0.1707 0.087 Uiso 1 1 calc R B 1 H52C H -0.2687 0.0794 -0.1586 0.087 Uiso 1 1 calc R B 1 C53 C -0.4244(6) -0.0840(5) -0.0517(4) 0.041(3) Uani 1 1 d . B 1 C54 C -0.5210(6) -0.0699(6) -0.0555(5) 0.071(4) Uani 1 1 d . B 1 H54A H -0.5374 -0.0559 -0.0187 0.107 Uiso 1 1 calc R B 1 H54B H -0.5668 -0.1081 -0.0689 0.107 Uiso 1 1 calc R B 1 H54C H -0.5200 -0.0366 -0.0813 0.107 Uiso 1 1 calc R B 1 C55 C -0.4048(8) -0.1069(6) -0.1110(5) 0.087(5) Uani 1 1 d . B 1 H55A H -0.3445 -0.1173 -0.1108 0.131 Uiso 1 1 calc R B 1 H55B H -0.4046 -0.0735 -0.1366 0.131 Uiso 1 1 calc R B 1 H55C H -0.4530 -0.1444 -0.1231 0.131 Uiso 1 1 calc R B 1 C56 C -0.4309(9) -0.1394(5) -0.0158(5) 0.087(5) Uani 1 1 d . B 1 H56A H -0.4440 -0.1273 0.0223 0.131 Uiso 1 1 calc R B 1 H56B H -0.3723 -0.1522 -0.0159 0.131 Uiso 1 1 calc R B 1 H56C H -0.4808 -0.1747 -0.0304 0.131 Uiso 1 1 calc R B 1 C57 C -0.2034(6) 0.0390(4) 0.1068(4) 0.032(2) Uani 1 1 d . B 1 C58 C -0.2489(6) -0.0226(5) 0.1363(4) 0.043(3) Uani 1 1 d . B 1 H58A H -0.3163 -0.0288 0.1350 0.065 Uiso 1 1 calc R B 1 H58B H -0.2263 -0.0187 0.1750 0.065 Uiso 1 1 calc R B 1 H58C H -0.2326 -0.0588 0.1173 0.065 Uiso 1 1 calc R B 1 C59 C -0.0972(6) 0.0444(5) 0.1110(4) 0.047(3) Uani 1 1 d . B 1 H59A H -0.0646 0.0822 0.0930 0.071 Uiso 1 1 calc R B 1 H59B H -0.0835 0.0070 0.0924 0.071 Uiso 1 1 calc R B 1 H59C H -0.0768 0.0474 0.1501 0.071 Uiso 1 1 calc R B 1 C60 C -0.2301(6) 0.0953(5) 0.1396(4) 0.051(3) Uani 1 1 d . B 1 H60A H -0.2025 0.1347 0.1224 0.077 Uiso 1 1 calc R B 1 H60B H -0.2071 0.0978 0.1782 0.077 Uiso 1 1 calc R B 1 H60C H -0.2975 0.0887 0.1388 0.077 Uiso 1 1 calc R B 1 C61 C 0.2135(6) 0.3301(5) 0.0267(4) 0.035(2) Uani 1 1 d . B 1 C62 C 0.1740(6) 0.3715(5) -0.0055(4) 0.035(2) Uani 1 1 d . B 1 C63 C 0.1591(7) 0.4270(5) 0.0236(5) 0.052(3) Uani 1 1 d . B 1 H63A H 0.1297 0.4537 0.0039 0.063 Uiso 1 1 calc R B 1 C64 C 0.1862(7) 0.4443(5) 0.0812(5) 0.046(3) Uani 1 1 d . B 1 C65 C 0.2337(7) 0.4050(5) 0.1071(4) 0.048(3) Uani 1 1 d . B 1 H65A H 0.2566 0.4170 0.1441 0.057 Uiso 1 1 calc R B 1 C66 C 0.2506(6) 0.3481(4) 0.0824(4) 0.035(2) Uani 1 1 d . B 1 C67 C 0.1463(6) 0.3626(5) -0.0674(4) 0.042(3) Uani 1 1 d . B 1 C68 C 0.2121(8) 0.3291(6) -0.1026(4) 0.064(3) Uani 1 1 d . B 1 H68A H 0.2092 0.2873 -0.0889 0.096 Uiso 1 1 calc R B 1 H68B H 0.2758 0.3547 -0.0988 0.096 Uiso 1 1 calc R B 1 H68C H 0.1917 0.3247 -0.1417 0.096 Uiso 1 1 calc R B 1 C69 C 0.0455(7) 0.3258(6) -0.0793(4) 0.068(4) Uani 1 1 d . B 1 H69A H 0.0043 0.3456 -0.0575 0.101 Uiso 1 1 calc R B 1 H69B H 0.0381 0.2822 -0.0690 0.101 Uiso 1 1 calc R B 1 H69C H 0.0300 0.3263 -0.1189 0.101 Uiso 1 1 calc R B 1 C70 C 0.1583(8) 0.4275(5) -0.0944(5) 0.072(4) Uani 1 1 d . B 1 H70A H 0.1198 0.4520 -0.0755 0.109 Uiso 1 1 calc R B 1 H70B H 0.1393 0.4203 -0.1337 0.109 Uiso 1 1 calc R B 1 H70C H 0.2232 0.4507 -0.0908 0.109 Uiso 1 1 calc R B 1 C71 C 0.1668(9) 0.5046(6) 0.1102(5) 0.065(3) Uani 1 1 d . B 1 C72 C 0.0863(15) 0.5226(11) 0.0872(9) 0.223(14) Uani 1 1 d . B 1 H72A H 0.0788 0.5610 0.1072 0.334 Uiso 1 1 calc R B 1 H72B H 0.0311 0.4885 0.0912 0.334 Uiso 1 1 calc R B 1 H72C H 0.0950 0.5303 0.0479 0.334 Uiso 1 1 calc R B 1 C73 C 0.2521(11) 0.5576(7) 0.1053(9) 0.184(11) Uani 1 1 d . B 1 H73A H 0.2421 0.5964 0.1232 0.277 Uiso 1 1 calc R B 1 H73B H 0.2643 0.5640 0.0660 0.277 Uiso 1 1 calc R B 1 H73C H 0.3052 0.5468 0.1234 0.277 Uiso 1 1 calc R B 1 C74 C 0.1561(17) 0.4965(9) 0.1718(7) 0.208(12) Uani 1 1 d . B 1 H74A H 0.1444 0.5349 0.1897 0.312 Uiso 1 1 calc R B 1 H74B H 0.2129 0.4887 0.1879 0.312 Uiso 1 1 calc R B 1 H74C H 0.1040 0.4607 0.1776 0.312 Uiso 1 1 calc R B 1 C75 C 0.3120(6) 0.3109(5) 0.1150(4) 0.044(3) Uani 1 1 d . B 1 C76 C 0.2564(7) 0.2429(5) 0.1289(5) 0.065(3) Uani 1 1 d . B 1 H76A H 0.2320 0.2186 0.0945 0.098 Uiso 1 1 calc R B 1 H76B H 0.2051 0.2464 0.1526 0.098 Uiso 1 1 calc R B 1 H76C H 0.2975 0.2217 0.1484 0.098 Uiso 1 1 calc R B 1 C77 C 0.3987(6) 0.3069(5) 0.0806(5) 0.057(3) Uani 1 1 d . B 1 H77A H 0.3783 0.2854 0.0444 0.086 Uiso 1 1 calc R B 1 H77B H 0.4360 0.2833 0.1006 0.086 Uiso 1 1 calc R B 1 H77C H 0.4358 0.3495 0.0754 0.086 Uiso 1 1 calc R B 1 C78 C 0.3492(8) 0.3471(5) 0.1736(5) 0.067(4) Uani 1 1 d . B 1 H78A H 0.3847 0.3899 0.1675 0.101 Uiso 1 1 calc R B 1 H78B H 0.3891 0.3243 0.1925 0.101 Uiso 1 1 calc R B 1 H78C H 0.2967 0.3490 0.1967 0.101 Uiso 1 1 calc R B 1 O80 O -0.4802(6) -0.2746(5) 0.1768(4) 0.098(3) Uani 1 1 d D C 1 C80 C -0.3828(9) -0.2409(7) 0.1733(6) 0.110(5) Uani 1 1 d D C 1 H80A H -0.3432 -0.2712 0.1752 0.132 Uiso 1 1 calc R C 1 H80B H -0.3653 -0.2098 0.2052 0.132 Uiso 1 1 calc R C 1 O81 O -0.3897(5) -0.2535(4) 0.0748(3) 0.064(2) Uani 1 1 d D C 1 C81 C -0.3667(8) -0.2080(6) 0.1211(5) 0.086(5) Uani 1 1 d D C 1 H81A H -0.4055 -0.1772 0.1192 0.103 Uiso 1 1 calc R C 1 H81B H -0.3011 -0.1848 0.1200 0.103 Uiso 1 1 calc R C 1 O82 O 0.4615(8) -0.0492(5) 0.3025(4) 0.122(4) Uani 1 1 d D D 1 C82 C -0.4851(8) -0.2872(6) 0.0757(6) 0.081(4) Uani 1 1 d D C 1 H82A H -0.4995 -0.3191 0.0442 0.097 Uiso 1 1 calc R C 1 H82B H -0.5252 -0.2576 0.0715 0.097 Uiso 1 1 calc R C 1 O83 O 0.5100(7) -0.0623(5) 0.1914(4) 0.117(4) Uani 1 1 d D D 1 C83 C -0.5038(10) -0.3183(6) 0.1279(7) 0.111(6) Uani 1 1 d D C 1 H83A H -0.4679 -0.3508 0.1299 0.133 Uiso 1 1 calc R C 1 H83B H -0.5702 -0.3399 0.1282 0.133 Uiso 1 1 calc R C 1 O84 O 0.0718(9) 0.2185(4) -0.2403(5) 0.138(4) Uani 1 1 d D E 1 C84 C 0.4799(11) 0.0011(5) 0.2650(8) 0.145(8) Uani 1 1 d D D 1 H84A H 0.4227 0.0012 0.2435 0.174 Uiso 1 1 calc R D 1 H84B H 0.5004 0.0420 0.2864 0.174 Uiso 1 1 calc R D 1 O85 O 0.0757(8) 0.0894(4) -0.2526(5) 0.116(3) Uani 1 1 d D E 1 C85 C 0.5503(9) -0.0071(6) 0.2280(5) 0.106(5) Uani 1 1 d D D 1 H85A H 0.6047 -0.0136 0.2490 0.127 Uiso 1 1 calc R D 1 H85B H 0.5704 0.0306 0.2061 0.127 Uiso 1 1 calc R D 1 O86 O -0.1241(7) -0.0567(5) -0.3060(3) 0.100(3) Uani 1 1 d . F 1 C86 C 0.5001(12) -0.1131(6) 0.2282(6) 0.134(7) Uani 1 1 d D D 1 H86A H 0.5590 -0.1105 0.2489 0.161 Uiso 1 1 calc R D 1 H86B H 0.4821 -0.1543 0.2069 0.161 Uiso 1 1 calc R D 1 O87 O -0.1687(6) -0.0837(4) -0.1947(3) 0.082(3) Uani 1 1 d . F 1 C87 C 0.4280(10) -0.1060(5) 0.2661(6) 0.114(6) Uani 1 1 d D D 1 H87A H 0.3721 -0.1027 0.2447 0.137 Uiso 1 1 calc R D 1 H87B H 0.4112 -0.1434 0.2886 0.137 Uiso 1 1 calc R D 1 O88 O -0.3852(4) -0.2654(4) -0.5738(3) 0.058(2) Uani 1 1 d . G 1 C88 C 0.0732(13) 0.1917(7) -0.2926(5) 0.122(6) Uani 1 1 d D E 1 H88A H 0.1177 0.2215 -0.3143 0.147 Uiso 1 1 calc R E 1 H88B H 0.0112 0.1862 -0.3106 0.147 Uiso 1 1 calc R E 1 O89 O -0.5326(6) -0.2781(5) -0.6552(4) 0.081(3) Uani 1 1 d . G 1 C89 C 0.0973(15) 0.1317(8) -0.2961(6) 0.158(8) Uani 1 1 d D E 1 H89A H 0.0677 0.1089 -0.3307 0.190 Uiso 1 1 calc R E 1 H89B H 0.1650 0.1404 -0.3008 0.190 Uiso 1 1 calc R E 1 O90 O 0.2523(7) 0.6191(6) -0.0597(6) 0.139(5) Uani 1 1 d . H 1 C90 C 0.0755(12) 0.1176(6) -0.2009(5) 0.108(6) Uani 1 1 d D E 1 H90A H 0.1374 0.1223 -0.1831 0.129 Uiso 1 1 calc R E 1 H90B H 0.0307 0.0885 -0.1788 0.129 Uiso 1 1 calc R E 1 O91 O 0.2004(6) 0.7338(4) -0.0743(3) 0.073(2) Uani 1 1 d . H 1 C91 C 0.0534(12) 0.1782(7) -0.1972(5) 0.116(6) Uani 1 1 d D E 1 H91A H -0.0136 0.1706 -0.1906 0.140 Uiso 1 1 calc R E 1 H91B H 0.0862 0.2014 -0.1635 0.140 Uiso 1 1 calc R E 1 O92 O 0.2320(6) 0.7512(4) 0.2327(4) 0.099(3) Uani 1 1 d . I 1 C92 C -0.1722(10) -0.0163(6) -0.2697(6) 0.093(4) Uani 1 1 d . F 1 H92A H -0.1257 0.0185 -0.2501 0.111 Uiso 1 1 calc R F 1 H92B H -0.2133 0.0022 -0.2929 0.111 Uiso 1 1 calc R F 1 O93 O 0.1496(6) 0.6314(4) 0.2721(4) 0.100(3) Uani 1 1 d . I 1 C93 C -0.2262(9) -0.0565(7) -0.2294(6) 0.085(4) Uani 1 1 d . F 1 H93A H -0.2591 -0.0312 -0.2060 0.102 Uiso 1 1 calc R F 1 H93B H -0.2732 -0.0906 -0.2495 0.102 Uiso 1 1 calc R F 1 O94 O 0.4092(7) -0.2281(6) 0.8049(4) 0.117(4) Uani 1 1 d . J 1 C94 C -0.1187(9) -0.1227(6) -0.2278(5) 0.077(4) Uani 1 1 d . F 1 H94A H -0.1629 -0.1588 -0.2473 0.093 Uiso 1 1 calc R F 1 H94B H -0.0768 -0.1393 -0.2034 0.093 Uiso 1 1 calc R F 1 O95 O 0.4220(7) -0.1865(6) 0.6984(4) 0.131(4) Uani 1 1 d . J 1 C95 C -0.0647(9) -0.0812(6) -0.2685(5) 0.082(4) Uani 1 1 d . F 1 H95A H -0.0209 -0.0455 -0.2482 0.099 Uiso 1 1 calc R F 1 H95B H -0.0281 -0.1053 -0.2905 0.099 Uiso 1 1 calc R F 1 O96 O -0.2170(6) 0.2593(4) 0.4270(3) 0.073(2) Uani 1 1 d . K 1 C96 C -0.4677(9) -0.3167(7) -0.5774(6) 0.096(5) Uani 1 1 d . G 1 H96A H -0.4543 -0.3524 -0.5997 0.115 Uiso 1 1 calc R G 1 H96B H -0.4816 -0.3310 -0.5395 0.115 Uiso 1 1 calc R G 1 O97 O -0.2718(7) 0.3774(5) 0.4355(5) 0.114(4) Uani 1 1 d . K 1 C97 C -0.5481(9) -0.3024(7) -0.6009(7) 0.096(5) Uani 1 1 d . G 1 H97A H -0.5674 -0.2708 -0.5760 0.115 Uiso 1 1 calc R G 1 H97B H -0.5991 -0.3410 -0.6036 0.115 Uiso 1 1 calc R G 1 O98 O -0.0820(8) 0.2106(5) 0.2450(5) 0.133(4) Uani 1 1 d . L 1 C98 C -0.4495(9) -0.2269(8) -0.6539(7) 0.103(5) Uani 1 1 d . G 1 H98A H -0.4347 -0.2162 -0.6925 0.124 Uiso 1 1 calc R G 1 H98B H -0.4629 -0.1894 -0.6345 0.124 Uiso 1 1 calc R G 1 O99 O 0.0462(7) 0.3278(6) 0.2605(6) 0.136(4) Uani 1 1 d . L 1 C99 C -0.3729(8) -0.2394(7) -0.6286(5) 0.075(4) Uani 1 1 d . G 1 H99A H -0.3239 -0.1998 -0.6250 0.089 Uiso 1 1 calc R G 1 H99B H -0.3503 -0.2694 -0.6534 0.089 Uiso 1 1 calc R G 1 O100 O -0.196(2) 0.5172(10) 0.2281(11) 0.328(18) Uani 1 1 d D M 1 C100 C 0.3135(13) 0.6784(12) -0.0609(17) 0.36(3) Uani 1 1 d . H 1 H10A H 0.3415 0.6879 -0.0230 0.426 Uiso 1 1 calc R H 1 H10B H 0.3638 0.6723 -0.0851 0.426 Uiso 1 1 calc R H 1 O101 O -0.1988(11) 0.3918(5) 0.2423(7) 0.173(6) Uani 1 1 d D M 1 C101 C 0.2948(10) 0.7275(7) -0.0747(8) 0.111(6) Uani 1 1 d . H 1 H10C H 0.3166 0.7347 -0.1128 0.134 Uiso 1 1 calc R H 1 H10D H 0.3324 0.7623 -0.0503 0.134 Uiso 1 1 calc R H 1 O102 O -0.4923(6) -0.4413(4) 0.5301(5) 0.103(3) Uani 1 1 d . N 1 C102 C 0.1417(10) 0.6764(7) -0.0765(12) 0.191(13) Uani 1 1 d . H 1 H10E H 0.0837 0.6819 -0.0601 0.230 Uiso 1 1 calc R H 1 H10F H 0.1271 0.6641 -0.1163 0.230 Uiso 1 1 calc R H 1 O103 O -0.5223(8) -0.4453(5) 0.0234(6) 0.135(5) Uani 1 1 d . . 1 C103 C 0.1607(10) 0.6281(10) -0.0543(12) 0.223(15) Uani 1 1 d . H 1 H10G H 0.1166 0.5898 -0.0705 0.267 Uiso 1 1 calc R H 1 H10H H 0.1487 0.6312 -0.0142 0.267 Uiso 1 1 calc R H 1 O104 O -0.5515(14) 0.5593(8) 0.3184(8) 0.238(9) Uani 1 1 d D O 1 C104 C 0.1322(9) 0.7157(7) 0.2207(6) 0.087(4) Uani 1 1 d . I 1 H10I H 0.0935 0.7463 0.2167 0.105 Uiso 1 1 calc R I 1 H10J H 0.1278 0.6904 0.1852 0.105 Uiso 1 1 calc R I 1 O105 O -0.4668(15) 0.5007(12) 0.2379(9) 0.248(10) Uani 1 1 d D O 1 C105 C 0.0978(8) 0.6750(6) 0.2641(6) 0.078(4) Uani 1 1 d . I 1 H10K H 0.0984 0.7008 0.2991 0.094 Uiso 1 1 calc R I 1 H10L H 0.0329 0.6525 0.2548 0.094 Uiso 1 1 calc R I 1 C106 C 0.2484(8) 0.6633(6) 0.2830(6) 0.087(4) Uani 1 1 d . I 1 H10M H 0.2554 0.6880 0.3190 0.105 Uiso 1 1 calc R I 1 H10N H 0.2848 0.6312 0.2858 0.105 Uiso 1 1 calc R I 1 C107 C 0.2844(7) 0.7050(5) 0.2395(6) 0.069(3) Uani 1 1 d . I 1 H10O H 0.3497 0.7265 0.2489 0.083 Uiso 1 1 calc R I 1 H10P H 0.2826 0.6798 0.2042 0.083 Uiso 1 1 calc R I 1 C108 C 0.4795(9) -0.2419(10) 0.7675(7) 0.142(8) Uani 1 1 d . J 1 H10Q H 0.5360 -0.2439 0.7889 0.170 Uiso 1 1 calc R J 1 H10R H 0.4556 -0.2828 0.7464 0.170 Uiso 1 1 calc R J 1 C109 C 0.4982(8) -0.1944(9) 0.7327(8) 0.131(7) Uani 1 1 d . J 1 H10S H 0.5476 -0.2012 0.7082 0.157 Uiso 1 1 calc R J 1 H10T H 0.5232 -0.1546 0.7551 0.157 Uiso 1 1 calc R J 1 C110 C 0.3445(9) -0.1830(8) 0.7319(8) 0.127(7) Uani 1 1 d . J 1 H11A H 0.3560 -0.1404 0.7504 0.153 Uiso 1 1 calc R J 1 H11B H 0.2886 -0.1890 0.7073 0.153 Uiso 1 1 calc R J 1 C111 C 0.3273(10) -0.2273(10) 0.7720(9) 0.149(8) Uani 1 1 d . J 1 H11C H 0.3022 -0.2696 0.7536 0.179 Uiso 1 1 calc R J 1 H11D H 0.2797 -0.2180 0.7968 0.179 Uiso 1 1 calc R J 1 C112 C -0.3092(13) 0.2602(10) 0.4264(9) 0.149(9) Uani 1 1 d . K 1 H11E H -0.3335 0.2489 0.4634 0.179 Uiso 1 1 calc R K 1 H11F H -0.3428 0.2269 0.3991 0.179 Uiso 1 1 calc R K 1 C113 C -0.3302(12) 0.3175(11) 0.4137(13) 0.223(15) Uani 1 1 d . K 1 H11G H -0.3937 0.3157 0.4260 0.267 Uiso 1 1 calc R K 1 H11H H -0.3323 0.3187 0.3727 0.267 Uiso 1 1 calc R K 1 C114 C -0.1799(10) 0.3741(7) 0.4305(9) 0.136(8) Uani 1 1 d . K 1 H11I H -0.1623 0.3829 0.3919 0.163 Uiso 1 1 calc R K 1 H11J H -0.1409 0.4082 0.4550 0.163 Uiso 1 1 calc R K 1 C115 C -0.1584(9) 0.3182(7) 0.4429(7) 0.107(5) Uani 1 1 d . K 1 H11K H -0.1490 0.3194 0.4837 0.128 Uiso 1 1 calc R K 1 H11L H -0.0977 0.3188 0.4268 0.128 Uiso 1 1 calc R K 1 C116 C -0.0705(10) 0.2404(8) 0.2991(7) 0.120(6) Uani 1 1 d . L 1 H11M H -0.0688 0.2084 0.3263 0.144 Uiso 1 1 calc R L 1 H11N H -0.1249 0.2576 0.3067 0.144 Uiso 1 1 calc R L 1 C117 C 0.0115(10) 0.2905(7) 0.3073(7) 0.102(5) Uani 1 1 d . L 1 H11O H 0.0616 0.2719 0.3209 0.122 Uiso 1 1 calc R L 1 H11P H 0.0000 0.3197 0.3373 0.122 Uiso 1 1 calc R L 1 C118 C 0.0305(11) 0.2964(7) 0.2100(7) 0.109(6) Uani 1 1 d . L 1 H11Q H 0.0844 0.2786 0.2027 0.131 Uiso 1 1 calc R L 1 H11R H 0.0302 0.3281 0.1822 0.131 Uiso 1 1 calc R L 1 C119 C -0.0516(10) 0.2462(7) 0.1991(6) 0.107(6) Uani 1 1 d . L 1 H11S H -0.1021 0.2646 0.1859 0.129 Uiso 1 1 calc R L 1 H11T H -0.0393 0.2175 0.1688 0.129 Uiso 1 1 calc R L 1 C120 C -0.108(2) 0.5070(11) 0.2356(12) 0.25(2) Uani 1 1 d D M 1 H12A H -0.0700 0.5409 0.2606 0.299 Uiso 1 1 calc R M 1 H12B H -0.0779 0.5074 0.1995 0.299 Uiso 1 1 calc R M 1 C121 C -0.1163(13) 0.4464(12) 0.2594(9) 0.234(16) Uani 1 1 d D M 1 H12C H -0.0595 0.4324 0.2509 0.280 Uiso 1 1 calc R M 1 H12D H -0.1165 0.4534 0.3002 0.280 Uiso 1 1 calc R M 1 C122 C -0.2782(12) 0.4193(11) 0.2389(12) 0.277(19) Uani 1 1 d D M 1 H12E H -0.2841 0.4444 0.2733 0.333 Uiso 1 1 calc R M 1 H12F H -0.3364 0.3868 0.2308 0.333 Uiso 1 1 calc R M 1 C123 C -0.2525(19) 0.460(2) 0.192(2) 1.08(13) Uani 1 1 d D M 1 H12G H -0.3067 0.4686 0.1723 1.298 Uiso 1 1 calc R M 1 H12H H -0.2143 0.4425 0.1649 1.298 Uiso 1 1 calc R M 1 C124 C -0.4151(8) -0.4594(8) 0.5030(8) 0.122(7) Uani 1 1 d . . 1 H12I H -0.4104 -0.4438 0.4651 0.146 Uiso 1 1 calc R . 1 H12J H -0.3569 -0.4390 0.5239 0.146 Uiso 1 1 calc R . 1 C125 C -0.5748(9) -0.4751(8) 0.5005(9) 0.138(8) Uani 1 1 d . . 1 H12K H -0.6288 -0.4656 0.5190 0.165 Uiso 1 1 calc R . 1 H12L H -0.5744 -0.4600 0.4625 0.165 Uiso 1 1 calc R . 1 C126 C -0.5850(10) -0.4874(9) -0.0092(10) 0.155(9) Uani 1 1 d . P 1 H12M H -0.6262 -0.4653 -0.0285 0.187 Uiso 1 1 calc R P 1 H12N H -0.6235 -0.5187 0.0141 0.187 Uiso 1 1 calc R P 1 C127 C -0.5392(15) -0.5204(12) -0.0509(9) 0.180(10) Uani 1 1 d . . 1 H12O H -0.5866 -0.5506 -0.0744 0.216 Uiso 1 1 calc R . 1 H12P H -0.5024 -0.4894 -0.0751 0.216 Uiso 1 1 calc R . 1 C128 C -0.5507(18) 0.4976(11) 0.3147(11) 0.257(16) Uani 1 1 d D O 1 H12Q H -0.6037 0.4754 0.2900 0.309 Uiso 1 1 calc R O 1 H12R H -0.5624 0.4812 0.3520 0.309 Uiso 1 1 calc R O 1 C129 C -0.4702(19) 0.4801(13) 0.2950(15) 0.271(19) Uani 1 1 d D O 1 H12S H -0.4769 0.4340 0.2957 0.325 Uiso 1 1 calc R O 1 H12T H -0.4142 0.5022 0.3173 0.325 Uiso 1 1 calc R O 1 C130 C -0.4258(18) 0.5748(11) 0.2584(18) 0.35(3) Uani 1 1 d D O 1 H13B H -0.3961 0.5818 0.2960 0.419 Uiso 1 1 calc R O 1 H13C H -0.3876 0.6007 0.2311 0.419 Uiso 1 1 calc R O 1 C131 C -0.5225(19) 0.5760(14) 0.2564(14) 0.271(18) Uani 1 1 d D O 1 H13D H -0.5585 0.5441 0.2287 0.325 Uiso 1 1 calc R O 1 H13E H -0.5307 0.6181 0.2478 0.325 Uiso 1 1 calc R O 1 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 Cs1 0.0279(3) 0.0398(4) 0.0397(4) 0.0051(3) 0.0078(3) 0.0071(3) P1 0.0252(12) 0.0301(14) 0.0407(16) 0.0064(12) 0.0060(11) 0.0024(10) N1 0.028(4) 0.021(4) 0.040(5) 0.006(3) 0.007(3) -0.004(3) C1 0.023(4) 0.032(5) 0.028(5) 0.005(4) 0.010(4) 0.006(4) Cs2 0.0290(3) 0.0449(4) 0.0378(4) -0.0026(3) 0.0032(3) 0.0089(3) P2 0.0295(12) 0.0288(14) 0.0371(16) 0.0042(11) 0.0052(11) 0.0028(10) N2 0.019(3) 0.030(4) 0.039(5) -0.001(3) 0.006(3) 0.008(3) C2 0.024(4) 0.023(5) 0.035(6) 0.002(4) 0.004(4) 0.007(4) P3 0.0274(12) 0.0316(14) 0.0400(16) 0.0067(12) 0.0082(11) 0.0051(11) C3 0.020(4) 0.024(5) 0.053(7) -0.003(5) 0.000(4) 0.003(4) C4 0.025(4) 0.031(5) 0.043(6) 0.005(5) 0.003(4) 0.003(4) C5 0.039(6) 0.022(5) 0.091(10) -0.004(6) 0.010(6) 0.013(4) C6 0.048(6) 0.022(5) 0.048(7) 0.009(5) 0.005(5) 0.010(4) C7 0.035(5) 0.038(6) 0.041(6) 0.012(5) 0.008(4) 0.011(4) C8 0.026(4) 0.026(5) 0.046(7) 0.006(5) 0.007(4) 0.007(4) C9 0.030(5) 0.034(6) 0.040(6) -0.015(5) -0.002(4) 0.006(4) C10 0.106(9) 0.074(8) 0.031(7) -0.004(6) 0.009(6) 0.051(7) C11 0.063(7) 0.082(9) 0.063(9) -0.015(7) 0.025(6) -0.006(7) C12 0.064(7) 0.047(7) 0.068(8) -0.016(6) 0.015(6) 0.013(6) C13 0.059(6) 0.031(6) 0.052(7) 0.007(5) 0.001(5) 0.023(5) C14 0.071(8) 0.099(10) 0.088(10) 0.041(8) 0.022(7) 0.053(8) C15 0.117(11) 0.044(7) 0.091(11) 0.021(7) 0.001(9) 0.010(7) C16 0.072(8) 0.063(8) 0.082(10) 0.017(7) 0.004(7) 0.032(7) C17 0.040(5) 0.041(6) 0.048(7) 0.015(5) 0.021(5) 0.019(5) C18 0.078(8) 0.077(9) 0.058(8) 0.022(7) 0.045(6) 0.034(7) C19 0.026(5) 0.065(7) 0.078(9) 0.004(6) 0.005(5) 0.016(5) C20 0.064(7) 0.039(6) 0.056(7) -0.010(5) 0.023(6) 0.019(5) C21 0.026(4) 0.027(5) 0.030(5) 0.001(4) 0.010(4) 0.005(4) C22 0.023(4) 0.036(6) 0.028(6) 0.001(4) 0.007(4) 0.003(4) C23 0.030(5) 0.040(6) 0.049(7) -0.001(5) 0.013(4) 0.021(4) C24 0.014(4) 0.030(5) 0.043(6) 0.010(4) 0.007(4) 0.009(4) C25 0.016(4) 0.030(5) 0.045(6) 0.005(4) 0.007(4) 0.010(4) C26 0.022(4) 0.044(6) 0.025(5) 0.006(4) 0.005(4) 0.020(4) C27 0.026(5) 0.035(6) 0.048(7) -0.012(5) 0.006(4) 0.011(4) C28 0.042(6) 0.048(7) 0.061(8) -0.001(6) 0.010(5) 0.018(5) C29 0.047(6) 0.045(7) 0.060(8) -0.011(6) 0.005(5) 0.016(5) C30 0.027(5) 0.071(8) 0.050(7) -0.003(6) 0.010(5) 0.015(5) C31 0.032(5) 0.026(5) 0.039(6) 0.008(4) 0.010(4) 0.004(4) C32 0.031(5) 0.039(6) 0.083(9) 0.013(6) 0.015(5) 0.014(5) C33 0.036(5) 0.030(6) 0.087(9) 0.010(6) 0.034(5) -0.002(5) C34 0.035(6) 0.070(8) 0.060(8) 0.017(6) 0.012(5) 0.009(5) C35 0.021(4) 0.056(7) 0.024(5) 0.001(5) 0.010(4) 0.012(4) C36 0.050(6) 0.058(7) 0.033(6) 0.011(5) 0.014(5) 0.004(6) C37 0.043(6) 0.048(6) 0.041(6) -0.009(5) 0.003(5) 0.015(5) C38 0.039(5) 0.054(7) 0.027(6) -0.012(5) 0.002(4) 0.005(5) P41 0.0241(11) 0.0352(14) 0.0412(16) -0.0052(12) 0.0067(11) 0.0053(10) N41 0.021(4) 0.043(5) 0.031(5) -0.001(4) 0.003(3) 0.003(3) C41 0.022(4) 0.040(6) 0.034(6) -0.009(4) 0.003(4) 0.008(4) P42 0.0252(12) 0.0371(15) 0.0353(16) -0.0050(12) 0.0043(10) 0.0050(11) N42 0.026(4) 0.027(4) 0.040(5) -0.008(4) 0.004(3) 0.006(3) C42 0.027(5) 0.029(5) 0.042(6) -0.001(4) 0.002(4) 0.012(4) P43 0.0285(12) 0.0355(14) 0.0353(15) -0.0028(12) 0.0083(11) 0.0066(10) C43 0.024(5) 0.046(6) 0.040(6) 0.007(5) 0.011(4) 0.020(4) C44 0.033(5) 0.026(5) 0.044(7) -0.003(5) 0.010(4) 0.015(4) C45 0.025(5) 0.037(6) 0.037(6) -0.009(5) 0.005(4) 0.005(4) C46 0.018(4) 0.036(6) 0.043(6) -0.005(5) 0.006(4) 0.004(4) C47 0.017(4) 0.025(5) 0.061(7) 0.009(5) 0.019(4) 0.003(4) C48 0.019(4) 0.025(5) 0.035(6) 0.005(4) 0.008(4) 0.008(4) C49 0.037(5) 0.043(6) 0.042(7) 0.002(5) -0.016(5) 0.001(5) C50 0.057(7) 0.022(5) 0.084(9) -0.005(5) -0.011(6) 0.006(5) C51 0.045(6) 0.054(7) 0.078(9) 0.006(6) -0.014(6) 0.015(5) C52 0.056(7) 0.077(9) 0.035(7) 0.021(6) 0.009(5) 0.001(6) C53 0.023(5) 0.048(6) 0.049(7) -0.013(5) 0.000(4) 0.004(4) C54 0.029(6) 0.065(8) 0.114(11) -0.009(7) 0.002(6) 0.001(6) C55 0.056(8) 0.090(11) 0.102(11) -0.048(8) 0.009(7) 0.000(7) C56 0.092(10) 0.054(8) 0.091(11) 0.024(8) -0.019(8) -0.034(7) C57 0.028(5) 0.030(5) 0.040(6) -0.007(4) 0.007(4) 0.010(4) C58 0.041(6) 0.045(6) 0.045(7) 0.008(5) 0.015(5) 0.011(5) C59 0.024(5) 0.079(8) 0.042(7) 0.020(6) 0.002(4) 0.015(5) C60 0.030(5) 0.081(9) 0.050(7) 0.002(6) 0.016(5) 0.025(5) C61 0.022(4) 0.044(6) 0.036(6) -0.005(5) 0.005(4) 0.004(4) C62 0.028(5) 0.037(6) 0.044(7) -0.002(5) 0.009(4) 0.014(4) C63 0.040(6) 0.055(7) 0.063(8) 0.015(6) 0.000(5) 0.013(5) C64 0.050(6) 0.041(6) 0.051(8) 0.000(6) 0.017(5) 0.015(5) C65 0.050(6) 0.041(6) 0.048(7) -0.012(5) 0.000(5) 0.008(5) C66 0.028(5) 0.033(5) 0.043(6) -0.003(5) 0.002(4) 0.005(4) C67 0.038(5) 0.041(6) 0.047(7) 0.009(5) 0.003(5) 0.009(5) C68 0.078(8) 0.075(8) 0.049(8) 0.010(6) 0.004(6) 0.036(7) C69 0.061(7) 0.088(9) 0.042(7) 0.020(6) -0.010(6) -0.008(7) C70 0.091(9) 0.065(8) 0.062(9) 0.020(7) -0.003(7) 0.020(7) C71 0.095(9) 0.050(7) 0.054(8) -0.018(6) 0.012(7) 0.029(7) C72 0.26(3) 0.26(3) 0.22(2) -0.13(2) -0.11(2) 0.24(2) C73 0.114(13) 0.060(10) 0.36(3) -0.117(15) 0.075(16) -0.006(10) C74 0.43(4) 0.18(2) 0.096(14) 0.026(13) 0.120(19) 0.21(2) C75 0.037(5) 0.034(6) 0.063(8) 0.002(5) -0.002(5) 0.013(5) C76 0.053(7) 0.063(8) 0.083(10) 0.007(7) -0.024(6) 0.024(6) C77 0.034(5) 0.069(8) 0.071(8) 0.001(6) 0.004(5) 0.017(5) C78 0.083(8) 0.058(8) 0.064(9) -0.021(6) -0.034(7) 0.033(7) O80 0.090(7) 0.090(7) 0.110(8) 0.025(6) 0.065(6) 0.006(6) C80 0.067(9) 0.115(14) 0.147(16) 0.000(12) 0.020(10) 0.023(9) O81 0.051(5) 0.069(5) 0.070(6) 0.006(5) 0.028(4) 0.011(4) C81 0.095(10) 0.058(8) 0.090(11) -0.008(8) 0.062(8) -0.015(7) O82 0.161(10) 0.099(8) 0.091(8) -0.030(7) 0.045(7) 0.006(7) C82 0.054(8) 0.093(11) 0.089(11) -0.008(9) 0.010(7) 0.007(7) O83 0.107(8) 0.151(10) 0.063(7) -0.040(7) 0.020(6) -0.017(7) C83 0.087(11) 0.055(10) 0.180(19) -0.018(11) 0.049(11) -0.002(8) O84 0.274(14) 0.094(7) 0.071(8) 0.002(7) 0.026(9) 0.091(8) C84 0.163(15) 0.046(8) 0.24(2) 0.047(12) 0.093(16) 0.033(10) O85 0.208(11) 0.095(7) 0.072(7) 0.000(7) 0.019(8) 0.087(7) C85 0.083(9) 0.155(15) 0.058(10) -0.013(9) 0.039(8) -0.012(9) O86 0.139(8) 0.110(8) 0.028(5) 0.016(5) -0.009(6) -0.019(7) C86 0.27(2) 0.081(10) 0.088(12) 0.026(10) 0.088(14) 0.105(13) O87 0.119(7) 0.086(6) 0.044(5) 0.009(5) 0.012(5) 0.032(6) C87 0.151(13) 0.056(8) 0.108(13) -0.028(9) 0.061(11) -0.025(9) O88 0.038(4) 0.074(5) 0.060(5) 0.000(4) -0.002(4) 0.008(4) C88 0.25(2) 0.103(12) 0.034(9) 0.008(9) 0.016(11) 0.072(13) O89 0.066(6) 0.109(8) 0.068(6) 0.020(6) -0.013(5) 0.018(5) C89 0.29(3) 0.155(17) 0.084(13) 0.031(13) 0.081(15) 0.157(18) O90 0.077(7) 0.105(9) 0.257(15) 0.065(9) 0.009(8) 0.055(7) C90 0.229(19) 0.074(10) 0.044(9) 0.004(8) 0.018(10) 0.082(11) O91 0.082(6) 0.070(6) 0.072(6) 0.011(5) 0.017(5) 0.026(5) C91 0.225(19) 0.126(14) 0.031(8) 0.023(9) 0.043(10) 0.098(14) O92 0.077(6) 0.081(6) 0.135(9) 0.037(6) 0.001(6) 0.003(5) C92 0.143(13) 0.087(10) 0.058(10) 0.018(9) -0.006(9) 0.043(10) O93 0.098(7) 0.071(6) 0.137(9) 0.033(6) 0.002(6) 0.024(6) C93 0.095(10) 0.103(11) 0.065(10) 0.025(9) 0.000(8) 0.036(9) O94 0.083(7) 0.192(12) 0.077(7) 0.011(7) 0.004(6) 0.035(7) C94 0.124(11) 0.063(8) 0.056(9) 0.012(7) 0.010(8) 0.040(8) O95 0.068(6) 0.210(13) 0.106(9) 0.081(8) 0.005(6) 0.001(7) C95 0.088(9) 0.103(11) 0.049(9) 0.019(8) 0.010(8) 0.007(8) O96 0.075(6) 0.048(5) 0.084(6) -0.004(4) -0.004(5) -0.006(5) C96 0.088(10) 0.087(11) 0.109(13) 0.031(9) -0.008(9) 0.009(9) O97 0.074(7) 0.106(8) 0.179(11) 0.009(8) 0.041(7) 0.053(6) C97 0.064(9) 0.097(11) 0.130(15) 0.049(11) -0.003(9) 0.018(8) O98 0.174(10) 0.099(7) 0.080(8) -0.012(7) 0.016(7) -0.057(7) C98 0.068(9) 0.120(14) 0.121(14) 0.060(11) 0.009(9) 0.010(10) O99 0.112(8) 0.147(10) 0.118(11) 0.006(9) 0.011(8) -0.029(7) C99 0.050(7) 0.100(11) 0.072(10) 0.030(8) 0.000(7) 0.010(7) O100 0.54(4) 0.37(3) 0.24(2) 0.16(2) 0.24(3) 0.39(3) C100 0.050(11) 0.13(2) 0.89(9) 0.18(4) -0.01(2) 0.000(13) O101 0.154(12) 0.119(10) 0.251(18) 0.042(10) -0.020(12) 0.038(9) C101 0.090(12) 0.081(11) 0.159(16) -0.019(11) 0.076(11) 0.013(9) O102 0.062(6) 0.066(6) 0.175(10) -0.034(6) 0.023(6) 0.009(5) C102 0.057(10) 0.044(10) 0.47(4) -0.032(16) -0.033(15) 0.025(8) O103 0.084(7) 0.077(7) 0.238(15) -0.061(8) -0.008(8) 0.021(6) C103 0.038(8) 0.126(17) 0.52(5) 0.16(2) 0.024(15) 0.016(10) O104 0.34(2) 0.115(12) 0.24(2) -0.046(13) 0.106(17) 0.022(15) C104 0.089(10) 0.122(12) 0.066(10) 0.044(9) 0.011(8) 0.048(9) O105 0.28(2) 0.28(2) 0.196(19) -0.032(17) 0.112(17) 0.079(19) C105 0.060(7) 0.069(9) 0.111(12) 0.008(8) 0.018(7) 0.024(7) C106 0.077(9) 0.064(8) 0.116(13) 0.029(9) -0.039(9) 0.007(7) C107 0.061(7) 0.064(8) 0.090(10) -0.013(8) 0.005(7) 0.032(6) C108 0.065(9) 0.26(2) 0.143(16) 0.108(16) 0.050(10) 0.099(12) C109 0.047(8) 0.216(19) 0.156(17) 0.097(16) 0.038(10) 0.063(10) C110 0.072(10) 0.145(15) 0.19(2) 0.089(15) 0.046(11) 0.060(10) C111 0.062(10) 0.20(2) 0.20(2) 0.080(18) 0.046(12) 0.053(12) C112 0.097(14) 0.129(17) 0.20(2) 0.059(16) -0.060(14) -0.020(13) C113 0.053(11) 0.13(2) 0.48(5) -0.03(3) -0.008(18) 0.022(13) C114 0.089(11) 0.060(10) 0.27(2) 0.009(12) 0.057(13) 0.040(9) C115 0.052(8) 0.081(12) 0.186(18) 0.028(11) 0.004(9) 0.011(8) C116 0.079(10) 0.166(17) 0.085(13) -0.008(11) 0.013(9) -0.026(11) C117 0.091(11) 0.093(12) 0.107(14) -0.002(10) -0.002(10) -0.006(9) C118 0.135(13) 0.087(11) 0.084(12) -0.034(9) 0.040(10) -0.011(10) C119 0.121(12) 0.119(13) 0.047(9) 0.015(9) -0.001(8) -0.041(10) C120 0.41(5) 0.110(18) 0.16(2) 0.063(19) -0.06(3) -0.08(2) C121 0.133(19) 0.43(5) 0.17(3) -0.12(3) -0.008(18) 0.16(3) C122 0.129(17) 0.21(3) 0.53(6) 0.16(3) 0.05(3) 0.097(19) C123 0.12(2) 1.16(15) 2.0(3) 1.47(19) 0.00(6) -0.06(5) C124 0.038(7) 0.103(14) 0.22(2) -0.027(13) 0.010(9) 0.015(8) C125 0.041(8) 0.093(13) 0.28(2) -0.061(14) -0.034(11) 0.032(8) C126 0.046(9) 0.132(16) 0.28(3) -0.105(17) -0.026(12) 0.023(10) C127 0.142(17) 0.24(3) 0.17(2) -0.093(19) -0.053(16) 0.095(19) C128 0.26(3) 0.12(2) 0.38(5) -0.05(2) 0.07(3) 0.04(2) C129 0.31(4) 0.31(4) 0.31(4) 0.09(3) 0.09(3) 0.28(4) C130 0.21(3) 0.102(18) 0.74(9) -0.03(4) 0.13(4) 0.04(2) C131 0.30(4) 0.29(4) 0.25(3) 0.22(3) 0.06(3) 0.07(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 Cs1 Cs1 5.1503(15) 2_554 ? P1 C2 1.737(8) . ? P1 C1 1.775(8) . ? N1 C1 1.394(9) . ? N1 C3 1.473(11) . ? C1 P2 1.744(9) . ? Cs2 Cs2 5.1967(15) 2 ? P2 P3 2.141(3) . ? N2 C2 1.439(10) . ? N2 C21 1.442(10) . ? C2 P3 1.756(9) . ? C3 C4 1.419(12) . ? C3 C8 1.426(12) . ? C4 C5 1.407(13) . ? C4 C9 1.534(12) . ? C5 C6 1.419(13) . ? C6 C7 1.389(12) . ? C6 C13 1.505(13) . ? C7 C8 1.378(12) . ? C8 C17 1.593(12) . ? C9 C12 1.538(12) . ? C9 C10 1.558(13) . ? C9 C11 1.566(12) . ? C13 C15 1.502(14) . ? C13 C14 1.540(13) . ? C13 C16 1.570(14) . ? C17 C19 1.506(12) . ? C17 C20 1.522(13) . ? C17 C18 1.567(13) . ? C21 C22 1.420(11) . ? C21 C26 1.432(12) . ? C22 C23 1.379(12) . ? C22 C27 1.544(12) . ? C23 C24 1.381(12) . ? C24 C25 1.439(11) . ? C24 C31 1.532(11) . ? C25 C26 1.397(11) . ? C26 C35 1.547(11) . ? C27 C30 1.534(13) . ? C27 C29 1.566(13) . ? C27 C28 1.571(11) . ? C31 C32 1.518(11) . ? C31 C34 1.542(13) . ? C31 C33 1.558(12) . ? C35 C37 1.532(11) . ? C35 C38 1.548(12) . ? C35 C36 1.589(13) . ? P41 C41 1.789(8) . ? P41 C42 1.791(9) . ? N41 C41 1.393(10) . ? N41 C43 1.429(11) . ? C41 P42 1.757(9) . ? P42 P43 2.130(3) . ? N42 C42 1.404(10) . ? N42 C61 1.439(11) . ? C42 P43 1.739(9) . ? C43 C44 1.405(12) . ? C43 C48 1.428(12) . ? C44 C45 1.415(11) . ? C44 C49 1.537(13) . ? C45 C46 1.395(12) . ? C46 C47 1.376(12) . ? C46 C53 1.510(12) . ? C47 C48 1.401(11) . ? C48 C57 1.551(12) . ? C49 C50 1.530(12) . ? C49 C52 1.540(13) . ? C49 C51 1.586(13) . ? C53 C56 1.482(14) . ? C53 C54 1.514(13) . ? C53 C55 1.520(14) . ? C57 C59 1.528(11) . ? C57 C58 1.538(12) . ? C57 C60 1.536(12) . ? C61 C66 1.415(12) . ? C61 C62 1.413(13) . ? C62 C63 1.410(13) . ? C62 C67 1.501(13) . ? C63 C64 1.418(14) . ? C64 C65 1.372(14) . ? C64 C71 1.524(14) . ? C65 C66 1.406(13) . ? C66 C75 1.553(13) . ? C67 C69 1.507(12) . ? C67 C70 1.534(14) . ? C67 C68 1.563(14) . ? C71 C72 1.427(18) . ? C71 C73 1.482(17) . ? C71 C74 1.484(18) . ? C75 C77 1.536(13) . ? C75 C76 1.544(14) . ? C75 C78 1.575(13) . ? O80 C83 1.435(15) . ? O80 C80 1.439(13) . ? C80 C81 1.447(14) . ? O81 C81 1.410(12) . ? O81 C82 1.409(12) . ? O82 C84 1.411(12) . ? O82 C87 1.434(11) . ? C82 C83 1.433(14) . ? O83 C86 1.409(11) . ? O83 C85 1.428(11) . ? O84 C88 1.342(14) . ? O84 C91 1.361(14) . ? C84 C85 1.402(13) . ? O85 C90 1.337(13) . ? O85 C89 1.399(16) . ? O86 C95 1.432(14) . ? O86 C92 1.492(15) . ? C86 C87 1.429(13) . ? O87 C93 1.406(13) . ? O87 C94 1.449(13) . ? O88 C96 1.422(13) . ? O88 C99 1.433(13) . ? C88 C89 1.412(13) . ? O89 C97 1.414(15) . ? O89 C98 1.426(14) . ? O90 C100 1.37(2) . ? O90 C103 1.405(17) . ? C90 C91 1.414(12) . ? O91 C102 1.320(15) . ? O91 C101 1.419(15) . ? O92 C107 1.404(12) . ? O92 C104 1.488(13) . ? C92 C93 1.437(16) . ? O93 C105 1.355(12) . ? O93 C106 1.452(12) . ? O94 C111 1.417(16) . ? O94 C108 1.444(16) . ? C94 C95 1.458(15) . ? O95 C110 1.410(16) . ? O95 C109 1.412(15) . ? O96 C112 1.352(18) . ? O96 C115 1.374(15) . ? C96 C97 1.395(16) . ? O97 C114 1.368(15) . ? O97 C113 1.43(2) . ? O98 C119 1.379(14) . ? O98 C116 1.390(16) . ? C98 C99 1.347(15) . ? O99 C118 1.328(15) . ? O99 C117 1.430(16) . ? O100 C120 1.36(3) . ? O100 C123 1.53(5) . ? C100 C101 1.21(2) . ? O101 C121 1.50(2) . ? O101 C122 1.424(18) . ? O102 C125 1.401(14) . ? O102 C124 1.433(15) . ? C102 C103 1.27(2) . ? O103 C126 1.324(16) . ? O103 C127 1.45(2) 2_445 ? O104 C128 1.33(2) . ? O104 C131 1.57(3) . ? C104 C105 1.405(15) . ? O105 C129 1.44(3) . ? O105 C130 1.61(3) . ? C106 C107 1.423(16) . ? C108 C109 1.322(18) . ? C110 C111 1.361(19) . ? C112 C113 1.38(2) . ? C114 C115 1.355(18) . ? C116 C117 1.405(16) . ? C118 C119 1.416(16) . ? C120 C121 1.422(16) . ? C122 C123 1.447(16) . ? C124 C125 1.377(19) 2_446 ? C125 C124 1.376(19) 2_446 ? C126 C127 1.45(2) . ? C127 O103 1.45(2) 2_445 ? C128 C129 1.400(17) . ? C130 C131 1.419(18) . ? 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 C2 P1 C1 98.0(4) . . ? C1 N1 C3 120.0(7) . . ? N1 C1 P2 117.0(6) . . ? N1 C1 P1 120.7(6) . . ? P2 C1 P1 122.3(4) . . ? C1 P2 P3 98.3(3) . . ? C2 N2 C21 120.9(7) . . ? N2 C2 P1 115.3(6) . . ? N2 C2 P3 122.0(6) . . ? P1 C2 P3 122.7(5) . . ? C2 P3 P2 98.4(3) . . ? C4 C3 C8 121.2(8) . . ? C4 C3 N1 119.9(8) . . ? C8 C3 N1 118.8(8) . . ? C5 C4 C3 116.4(9) . . ? C5 C4 C9 116.2(9) . . ? C3 C4 C9 127.4(8) . . ? C4 C5 C6 123.8(9) . . ? C7 C6 C5 116.0(9) . . ? C7 C6 C13 124.7(9) . . ? C5 C6 C13 119.1(9) . . ? C8 C7 C6 123.9(9) . . ? C7 C8 C3 118.2(8) . . ? C7 C8 C17 120.2(8) . . ? C3 C8 C17 121.3(8) . . ? C4 C9 C12 111.7(8) . . ? C4 C9 C10 114.8(8) . . ? C12 C9 C10 103.5(8) . . ? C4 C9 C11 110.0(7) . . ? C12 C9 C11 109.0(8) . . ? C10 C9 C11 107.5(9) . . ? C15 C13 C6 110.9(9) . . ? C15 C13 C14 107.8(10) . . ? C6 C13 C14 110.6(9) . . ? C15 C13 C16 108.3(9) . . ? C6 C13 C16 112.7(8) . . ? C14 C13 C16 106.3(8) . . ? C19 C17 C20 111.1(9) . . ? C19 C17 C18 108.9(8) . . ? C20 C17 C18 105.1(8) . . ? C19 C17 C8 110.8(8) . . ? C20 C17 C8 111.5(7) . . ? C18 C17 C8 109.3(7) . . ? C22 C21 C26 120.9(7) . . ? C22 C21 N2 122.3(7) . . ? C26 C21 N2 116.7(7) . . ? C23 C22 C21 117.0(8) . . ? C23 C22 C27 115.6(8) . . ? C21 C22 C27 127.4(8) . . ? C22 C23 C24 125.1(9) . . ? C23 C24 C25 117.0(8) . . ? C23 C24 C31 121.7(8) . . ? C25 C24 C31 121.1(8) . . ? C26 C25 C24 121.1(8) . . ? C25 C26 C21 118.3(8) . . ? C25 C26 C35 116.5(8) . . ? C21 C26 C35 125.1(8) . . ? C30 C27 C22 109.8(8) . . ? C30 C27 C29 108.5(7) . . ? C22 C27 C29 118.6(8) . . ? C30 C27 C28 107.3(7) . . ? C22 C27 C28 106.3(7) . . ? C29 C27 C28 105.7(8) . . ? C32 C31 C24 108.6(7) . . ? C32 C31 C34 107.6(8) . . ? C24 C31 C34 109.7(7) . . ? C32 C31 C33 110.6(7) . . ? C24 C31 C33 114.3(7) . . ? C34 C31 C33 105.8(8) . . ? C37 C35 C26 110.8(7) . . ? C37 C35 C38 108.0(8) . . ? C26 C35 C38 112.7(7) . . ? C37 C35 C36 109.7(7) . . ? C26 C35 C36 108.5(7) . . ? C38 C35 C36 107.1(7) . . ? C41 P41 C42 98.4(4) . . ? C41 N41 C43 121.9(7) . . ? N41 C41 P42 123.6(6) . . ? N41 C41 P41 115.4(6) . . ? P42 C41 P41 121.0(4) . . ? C41 P42 P43 99.2(3) . . ? C42 N42 C61 120.7(7) . . ? N42 C42 P43 119.8(6) . . ? N42 C42 P41 119.0(6) . . ? P43 C42 P41 121.2(5) . . ? C42 P43 P42 99.9(3) . . ? C44 C43 C48 119.8(8) . . ? C44 C43 N41 121.9(8) . . ? C48 C43 N41 118.3(8) . . ? C43 C44 C45 116.6(8) . . ? C43 C44 C49 128.9(8) . . ? C45 C44 C49 114.2(8) . . ? C46 C45 C44 125.6(9) . . ? C47 C46 C45 115.0(8) . . ? C47 C46 C53 123.6(8) . . ? C45 C46 C53 121.3(9) . . ? C46 C47 C48 124.0(8) . . ? C47 C48 C43 118.8(8) . . ? C47 C48 C57 119.4(8) . . ? C43 C48 C57 121.5(7) . . ? C50 C49 C44 117.4(8) . . ? C50 C49 C52 107.7(8) . . ? C44 C49 C52 110.1(8) . . ? C50 C49 C51 104.7(8) . . ? C44 C49 C51 108.2(8) . . ? C52 C49 C51 108.3(8) . . ? C56 C53 C46 112.4(8) . . ? C56 C53 C54 107.9(9) . . ? C46 C53 C54 112.0(8) . . ? C56 C53 C55 106.4(10) . . ? C46 C53 C55 111.7(8) . . ? C54 C53 C55 106.1(9) . . ? C59 C57 C58 105.4(8) . . ? C59 C57 C60 111.6(8) . . ? C58 C57 C60 107.3(8) . . ? C59 C57 C48 110.7(7) . . ? C58 C57 C48 111.0(7) . . ? C60 C57 C48 110.6(7) . . ? C66 C61 C62 121.8(9) . . ? C66 C61 N42 116.9(8) . . ? C62 C61 N42 121.3(8) . . ? C63 C62 C61 116.6(9) . . ? C63 C62 C67 116.6(9) . . ? C61 C62 C67 126.8(8) . . ? C62 C63 C64 123.7(10) . . ? C65 C64 C63 115.4(9) . . ? C65 C64 C71 123.6(10) . . ? C63 C64 C71 120.9(10) . . ? C64 C65 C66 125.3(10) . . ? C65 C66 C61 116.3(9) . . ? C65 C66 C75 119.9(9) . . ? C61 C66 C75 123.7(8) . . ? C62 C67 C69 113.5(8) . . ? C62 C67 C70 111.3(8) . . ? C69 C67 C70 107.0(8) . . ? C62 C67 C68 112.7(8) . . ? C69 C67 C68 108.5(9) . . ? C70 C67 C68 103.0(9) . . ? C72 C71 C73 109.7(16) . . ? C72 C71 C74 109.5(15) . . ? C73 C71 C74 105.6(14) . . ? C72 C71 C64 114.0(11) . . ? C73 C71 C64 107.5(10) . . ? C74 C71 C64 110.1(11) . . ? C77 C75 C76 110.4(9) . . ? C77 C75 C66 109.7(8) . . ? C76 C75 C66 112.6(7) . . ? C77 C75 C78 107.4(8) . . ? C76 C75 C78 105.9(9) . . ? C66 C75 C78 110.7(8) . . ? C83 O80 C80 107.5(9) . . ? O80 C80 C81 111.2(11) . . ? C81 O81 C82 110.4(8) . . ? O81 C81 C80 109.3(10) . . ? C84 O82 C87 104.0(10) . . ? O81 C82 C83 110.4(10) . . ? C86 O83 C85 102.7(9) . . ? C82 C83 O80 113.0(11) . . ? C88 O84 C91 117.3(10) . . ? C85 C84 O82 109.9(11) . . ? C90 O85 C89 115.0(10) . . ? C84 C85 O83 106.7(11) . . ? C95 O86 C92 106.0(9) . . ? O83 C86 C87 106.2(11) . . ? C93 O87 C94 111.4(10) . . ? O82 C87 C86 109.4(10) . . ? C96 O88 C99 107.6(9) . . ? O84 C88 C89 116.1(11) . . ? C97 O89 C98 110.3(10) . . ? O85 C89 C88 120.5(11) . . ? C100 O90 C103 108.1(15) . . ? O85 C90 C91 117.4(10) . . ? C102 O91 C101 109.8(11) . . ? O84 C91 C90 120.8(10) . . ? C107 O92 C104 107.0(9) . . ? C93 C92 O86 108.2(11) . . ? C105 O93 C106 110.8(9) . . ? O87 C93 C92 111.7(11) . . ? C111 O94 C108 108.6(12) . . ? O87 C94 C95 106.8(10) . . ? C110 O95 C109 110.4(12) . . ? O86 C95 C94 112.1(10) . . ? C112 O96 C115 112.8(13) . . ? C97 C96 O88 115.6(12) . . ? C114 O97 C113 107.6(12) . . ? C96 C97 O89 112.1(12) . . ? C119 O98 C116 119.6(11) . . ? C99 C98 O89 115.1(12) . . ? C118 O99 C117 115.3(12) . . ? C98 C99 O88 116.7(11) . . ? C120 O100 C123 106(3) . . ? C101 C100 O90 126.8(19) . . ? C121 O101 C122 105.8(13) . . ? C100 C101 O91 120.4(16) . . ? C125 O102 C124 106.7(11) . . ? C103 C102 O91 123.3(17) . . ? C126 O103 C127 108.1(14) . 2_445 ? C102 C103 O90 117.8(16) . . ? C128 O104 C131 98.3(16) . . ? C105 C104 O92 111.5(10) . . ? C129 O105 C130 92.6(17) . . ? O93 C105 C104 112.1(11) . . ? C107 C106 O93 111.6(10) . . ? O92 C107 C106 111.5(10) . . ? C109 C108 O94 106.1(14) . . ? C108 C109 O95 116.4(13) . . ? C111 C110 O95 113.8(13) . . ? C110 C111 O94 112.6(14) . . ? O96 C112 C113 116.4(16) . . ? C112 C113 O97 120.5(19) . . ? C115 C114 O97 117.3(14) . . ? C114 C115 O96 122.1(13) . . ? O98 C116 C117 114.2(13) . . ? C116 C117 O99 118.9(13) . . ? O99 C118 C119 120.3(13) . . ? O98 C119 C118 114.7(12) . . ? O100 C120 C121 109(2) . . ? O101 C121 C120 119.4(18) . . ? O101 C122 C123 100(2) . . ? C122 C123 O100 95(3) . . ? C125 C124 O102 112.4(13) 2_446 . ? C124 C125 O102 113.4(13) 2_446 . ? O103 C126 C127 111.2(13) . . ? O103 C127 C126 110.8(18) 2_445 . ? O104 C128 C129 119(2) . . ? C128 C129 O105 102(2) . . ? C131 C130 O105 83(2) . . ? C130 C131 O104 101(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 C3 N1 C1 P2 162.1(6) . . . . ? C3 N1 C1 P1 -19.2(11) . . . . ? C2 P1 C1 N1 176.7(7) . . . . ? C2 P1 C1 P2 -4.7(6) . . . . ? N1 C1 P2 P3 -178.6(6) . . . . ? P1 C1 P2 P3 2.7(6) . . . . ? C21 N2 C2 P1 180.0(6) . . . . ? C21 N2 C2 P3 -0.2(11) . . . . ? C1 P1 C2 N2 -175.0(6) . . . . ? C1 P1 C2 P3 5.2(6) . . . . ? N2 C2 P3 P2 176.4(6) . . . . ? P1 C2 P3 P2 -3.9(6) . . . . ? C1 P2 P3 C2 0.5(4) . . . . ? C1 N1 C3 C4 -76.3(10) . . . . ? C1 N1 C3 C8 100.5(9) . . . . ? C8 C3 C4 C5 -4.8(12) . . . . ? N1 C3 C4 C5 172.0(7) . . . . ? C8 C3 C4 C9 172.8(8) . . . . ? N1 C3 C4 C9 -10.5(12) . . . . ? C3 C4 C5 C6 -0.5(13) . . . . ? C9 C4 C5 C6 -178.3(8) . . . . ? C4 C5 C6 C7 5.5(13) . . . . ? C4 C5 C6 C13 -178.4(8) . . . . ? C5 C6 C7 C8 -5.5(13) . . . . ? C13 C6 C7 C8 178.6(9) . . . . ? C6 C7 C8 C3 0.6(13) . . . . ? C6 C7 C8 C17 174.1(8) . . . . ? C4 C3 C8 C7 4.8(12) . . . . ? N1 C3 C8 C7 -172.0(7) . . . . ? C4 C3 C8 C17 -168.6(8) . . . . ? N1 C3 C8 C17 14.6(11) . . . . ? C5 C4 C9 C12 33.8(11) . . . . ? C3 C4 C9 C12 -143.7(9) . . . . ? C5 C4 C9 C10 151.2(8) . . . . ? C3 C4 C9 C10 -26.3(12) . . . . ? C5 C4 C9 C11 -87.4(10) . . . . ? C3 C4 C9 C11 95.1(11) . . . . ? C7 C6 C13 C15 111.1(11) . . . . ? C5 C6 C13 C15 -64.6(12) . . . . ? C7 C6 C13 C14 -129.4(10) . . . . ? C5 C6 C13 C14 54.9(12) . . . . ? C7 C6 C13 C16 -10.6(13) . . . . ? C5 C6 C13 C16 173.7(8) . . . . ? C7 C8 C17 C19 -113.6(10) . . . . ? C3 C8 C17 C19 59.7(10) . . . . ? C7 C8 C17 C20 122.1(9) . . . . ? C3 C8 C17 C20 -64.6(11) . . . . ? C7 C8 C17 C18 6.4(11) . . . . ? C3 C8 C17 C18 179.7(8) . . . . ? C2 N2 C21 C22 -77.9(11) . . . . ? C2 N2 C21 C26 107.4(9) . . . . ? C26 C21 C22 C23 -8.9(13) . . . . ? N2 C21 C22 C23 176.6(8) . . . . ? C26 C21 C22 C27 168.9(8) . . . . ? N2 C21 C22 C27 -5.6(14) . . . . ? C21 C22 C23 C24 4.1(14) . . . . ? C27 C22 C23 C24 -174.0(8) . . . . ? C22 C23 C24 C25 1.8(13) . . . . ? C22 C23 C24 C31 176.7(8) . . . . ? C23 C24 C25 C26 -3.1(12) . . . . ? C31 C24 C25 C26 -178.0(8) . . . . ? C24 C25 C26 C21 -1.6(12) . . . . ? C24 C25 C26 C35 177.4(7) . . . . ? C22 C21 C26 C25 7.8(12) . . . . ? N2 C21 C26 C25 -177.5(7) . . . . ? C22 C21 C26 C35 -171.1(8) . . . . ? N2 C21 C26 C35 3.7(12) . . . . ? C23 C22 C27 C30 -56.7(10) . . . . ? C21 C22 C27 C30 125.4(9) . . . . ? C23 C22 C27 C29 177.8(8) . . . . ? C21 C22 C27 C29 -0.1(14) . . . . ? C23 C22 C27 C28 59.1(11) . . . . ? C21 C22 C27 C28 -118.8(9) . . . . ? C23 C24 C31 C32 -65.2(11) . . . . ? C25 C24 C31 C32 109.4(9) . . . . ? C23 C24 C31 C34 52.1(11) . . . . ? C25 C24 C31 C34 -133.3(8) . . . . ? C23 C24 C31 C33 170.8(8) . . . . ? C25 C24 C31 C33 -14.6(12) . . . . ? C25 C26 C35 C37 119.1(9) . . . . ? C21 C26 C35 C37 -62.0(11) . . . . ? C25 C26 C35 C38 -2.1(11) . . . . ? C21 C26 C35 C38 176.8(8) . . . . ? C25 C26 C35 C36 -120.4(8) . . . . ? C21 C26 C35 C36 58.4(10) . . . . ? C43 N41 C41 P42 1.8(12) . . . . ? C43 N41 C41 P41 179.3(6) . . . . ? C42 P41 C41 N41 -173.4(7) . . . . ? C42 P41 C41 P42 4.1(7) . . . . ? N41 C41 P42 P43 175.2(7) . . . . ? P41 C41 P42 P43 -2.2(6) . . . . ? C61 N42 C42 P43 157.7(7) . . . . ? C61 N42 C42 P41 -22.6(11) . . . . ? C41 P41 C42 N42 175.4(7) . . . . ? C41 P41 C42 P43 -5.0(7) . . . . ? N42 C42 P43 P42 -176.5(6) . . . . ? P41 C42 P43 P42 3.9(6) . . . . ? C41 P42 P43 C42 -0.9(4) . . . . ? C41 N41 C43 C44 -77.3(11) . . . . ? C41 N41 C43 C48 103.8(10) . . . . ? C48 C43 C44 C45 -4.2(12) . . . . ? N41 C43 C44 C45 176.9(7) . . . . ? C48 C43 C44 C49 169.7(9) . . . . ? N41 C43 C44 C49 -9.2(14) . . . . ? C43 C44 C45 C46 0.3(13) . . . . ? C49 C44 C45 C46 -174.5(8) . . . . ? C44 C45 C46 C47 3.0(13) . . . . ? C44 C45 C46 C53 179.0(8) . . . . ? C45 C46 C47 C48 -2.4(12) . . . . ? C53 C46 C47 C48 -178.3(8) . . . . ? C46 C47 C48 C43 -1.3(12) . . . . ? C46 C47 C48 C57 173.0(8) . . . . ? C44 C43 C48 C47 4.7(12) . . . . ? N41 C43 C48 C47 -176.3(7) . . . . ? C44 C43 C48 C57 -169.4(7) . . . . ? N41 C43 C48 C57 9.6(11) . . . . ? C43 C44 C49 C50 3.5(14) . . . . ? C45 C44 C49 C50 177.5(8) . . . . ? C43 C44 C49 C52 127.2(9) . . . . ? C45 C44 C49 C52 -58.9(10) . . . . ? C43 C44 C49 C51 -114.6(10) . . . . ? C45 C44 C49 C51 59.4(10) . . . . ? C47 C46 C53 C56 -13.3(13) . . . . ? C45 C46 C53 C56 171.1(10) . . . . ? C47 C46 C53 C54 108.4(11) . . . . ? C45 C46 C53 C54 -67.3(11) . . . . ? C47 C46 C53 C55 -132.8(10) . . . . ? C45 C46 C53 C55 51.6(12) . . . . ? C47 C48 C57 C59 119.6(9) . . . . ? C43 C48 C57 C59 -66.3(10) . . . . ? C47 C48 C57 C58 2.9(10) . . . . ? C43 C48 C57 C58 176.9(8) . . . . ? C47 C48 C57 C60 -116.1(8) . . . . ? C43 C48 C57 C60 58.0(10) . . . . ? C42 N42 C61 C66 106.7(9) . . . . ? C42 N42 C61 C62 -73.2(11) . . . . ? C66 C61 C62 C63 -10.1(12) . . . . ? N42 C61 C62 C63 169.8(8) . . . . ? C66 C61 C62 C67 169.8(8) . . . . ? N42 C61 C62 C67 -10.3(13) . . . . ? C61 C62 C63 C64 3.7(14) . . . . ? C67 C62 C63 C64 -176.3(8) . . . . ? C62 C63 C64 C65 3.4(14) . . . . ? C62 C63 C64 C71 -179.3(9) . . . . ? C63 C64 C65 C66 -4.7(15) . . . . ? C71 C64 C65 C66 178.1(10) . . . . ? C64 C65 C66 C61 -1.2(14) . . . . ? C64 C65 C66 C75 175.3(9) . . . . ? C62 C61 C66 C65 9.0(12) . . . . ? N42 C61 C66 C65 -170.9(7) . . . . ? C62 C61 C66 C75 -167.4(8) . . . . ? N42 C61 C66 C75 12.7(12) . . . . ? C63 C62 C67 C69 -89.6(11) . . . . ? C61 C62 C67 C69 90.5(11) . . . . ? C63 C62 C67 C70 31.3(11) . . . . ? C61 C62 C67 C70 -148.7(9) . . . . ? C63 C62 C67 C68 146.5(9) . . . . ? C61 C62 C67 C68 -33.5(12) . . . . ? C65 C64 C71 C72 -154.6(16) . . . . ? C63 C64 C71 C72 28.4(19) . . . . ? C65 C64 C71 C73 83.6(16) . . . . ? C63 C64 C71 C73 -93.5(15) . . . . ? C65 C64 C71 C74 -31.0(17) . . . . ? C63 C64 C71 C74 152.0(13) . . . . ? C65 C66 C75 C77 -119.7(9) . . . . ? C61 C66 C75 C77 56.6(11) . . . . ? C65 C66 C75 C76 116.8(10) . . . . ? C61 C66 C75 C76 -66.8(12) . . . . ? C65 C66 C75 C78 -1.4(12) . . . . ? C61 C66 C75 C78 174.9(9) . . . . ? C83 O80 C80 C81 57.1(15) . . . . ? C82 O81 C81 C80 59.9(14) . . . . ? O80 C80 C81 O81 -60.7(15) . . . . ? C81 O81 C82 C83 -57.7(14) . . . . ? O81 C82 C83 O80 56.6(16) . . . . ? C80 O80 C83 C82 -55.4(16) . . . . ? C87 O82 C84 C85 -62.1(16) . . . . ? O82 C84 C85 O83 69.0(18) . . . . ? C86 O83 C85 C84 -69.6(15) . . . . ? C85 O83 C86 C87 69.0(14) . . . . ? C84 O82 C87 C86 61.5(16) . . . . ? O83 C86 C87 O82 -68.3(17) . . . . ? C91 O84 C88 C89 -27(2) . . . . ? C90 O85 C89 C88 -31(3) . . . . ? O84 C88 C89 O85 30(3) . . . . ? C89 O85 C90 C91 28(2) . . . . ? C88 O84 C91 C90 27(2) . . . . ? O85 C90 C91 O84 -28(3) . . . . ? C95 O86 C92 C93 -60.3(13) . . . . ? C94 O87 C93 C92 -59.6(14) . . . . ? O86 C92 C93 O87 60.2(14) . . . . ? C93 O87 C94 C95 57.0(13) . . . . ? C92 O86 C95 C94 63.2(13) . . . . ? O87 C94 C95 O86 -61.1(13) . . . . ? C99 O88 C96 C97 -50.7(17) . . . . ? O88 C96 C97 O89 55.2(19) . . . . ? C98 O89 C97 C96 -50.4(17) . . . . ? C97 O89 C98 C99 48.7(18) . . . . ? O89 C98 C99 O88 -49(2) . . . . ? C96 O88 C99 C98 47.8(17) . . . . ? C103 O90 C100 C101 -24(5) . . . . ? O90 C100 C101 O91 21(6) . . . . ? C102 O91 C101 C100 -21(3) . . . . ? C101 O91 C102 C103 33(3) . . . . ? O91 C102 C103 O90 -41(4) . . . . ? C100 O90 C103 C102 32(4) . . . . ? C107 O92 C104 C105 57.5(15) . . . . ? C106 O93 C105 C104 55.6(15) . . . . ? O92 C104 C105 O93 -58.5(15) . . . . ? C105 O93 C106 C107 -54.7(16) . . . . ? C104 O92 C107 C106 -56.9(13) . . . . ? O93 C106 C107 O92 57.1(14) . . . . ? C111 O94 C108 C109 62(2) . . . . ? O94 C108 C109 O95 -61(2) . . . . ? C110 O95 C109 C108 52(2) . . . . ? C109 O95 C110 C111 -44(2) . . . . ? O95 C110 C111 O94 50(2) . . . . ? C108 O94 C111 C110 -59(2) . . . . ? C115 O96 C112 C113 31(3) . . . . ? O96 C112 C113 O97 -40(4) . . . . ? C114 O97 C113 C112 43(3) . . . . ? C113 O97 C114 C115 -41(3) . . . . ? O97 C114 C115 O96 40(3) . . . . ? C112 O96 C115 C114 -32(2) . . . . ? C119 O98 C116 C117 -34(2) . . . . ? O98 C116 C117 O99 32(2) . . . . ? C118 O99 C117 C116 -32(2) . . . . ? C117 O99 C118 C119 32(2) . . . . ? C116 O98 C119 C118 34(2) . . . . ? O99 C118 C119 O98 -34(2) . . . . ? C123 O100 C120 C121 -56(3) . . . . ? C122 O101 C121 C120 -40(3) . . . . ? O100 C120 C121 O101 35(4) . . . . ? C121 O101 C122 C123 66(3) . . . . ? O101 C122 C123 O100 -87(3) . . . . ? C120 O100 C123 C122 84(3) . . . . ? C125 O102 C124 C125 -55(2) . . . 2_446 ? C124 O102 C125 C124 56(2) . . . 2_446 ? C127 O103 C126 C127 -58(3) 2_445 . . . ? O103 C126 C127 O103 60(3) . . . 2_445 ? C131 O104 C128 C129 53(3) . . . . ? O104 C128 C129 O105 -64(4) . . . . ? C130 O105 C129 C128 77(2) . . . . ? C129 O105 C130 C131 -94(2) . . . . ? O105 C130 C131 O104 91(2) . . . . ? C128 O104 C131 C130 -72(3) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 26.51 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 1.087 _refine_diff_density_min -2.075 _refine_diff_density_rms 0.151 #===END data_08135 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C19 H28 N' _chemical_formula_weight 270.42 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Cmcm loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-x+1/2, y+1/2, z' _cell_length_a 16.888(10) _cell_length_b 11.023(7) _cell_length_c 9.623(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1791.3(18) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 515 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 23.69 _exptl_crystal_description irre.plate _exptl_crystal_colour colourless _exptl_crystal_size_min 0.05 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_max 0.32 _exptl_crystal_density_diffrn 1.003 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 596 _exptl_absorpt_coefficient_mu 0.057 _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 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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 2946 _diffrn_reflns_av_R_equivalents 0.0619 _diffrn_reflns_av_sigmaI/netI 0.0595 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 25.23 _reflns_number_total 884 _reflns_number_gt 470 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0800P)^2^+1.0000P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 884 _refine_ls_number_parameters 89 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1236 _refine_ls_R_factor_gt 0.0717 _refine_ls_wR_factor_ref 0.1993 _refine_ls_wR_factor_gt 0.1705 _refine_ls_goodness_of_fit_ref 1.103 _refine_ls_restrained_S_all 1.103 _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 C1 C 0.0000 0.2208(4) 0.2500 0.0593(17) Uani 1 4 d S . . C2 C 0.0738(3) 0.2811(3) 0.2500 0.0541(11) Uani 1 2 d S . . C3 C 0.0701(2) 0.4065(3) 0.2500 0.0446(10) Uani 1 2 d S . . H3A H 0.1174 0.4495 0.2500 0.054 Uiso 1 2 calc SR . . C4 C 0.0000 0.4715(4) 0.2500 0.0334(11) Uani 1 4 d S . . N1 N 0.0000 0.0932(5) 0.2500 0.088(2) Uani 1 4 d S . . C6 C 0.0000 -0.0121(7) 0.2500 0.139(4) Uani 1 4 d S . . C7 C 0.1565(3) 0.2176(4) 0.2500 0.0826(17) Uani 1 2 d S . . C8 C 0.1646(2) 0.1382(3) 0.1194(4) 0.1005(15) Uani 1 1 d . . . H8A H 0.2152 0.0983 0.1202 0.151 Uiso 1 1 calc R . . H8B H 0.1605 0.1882 0.0380 0.151 Uiso 1 1 calc R . . H8C H 0.1233 0.0784 0.1185 0.151 Uiso 1 1 calc R . . C9 C 0.2247(4) 0.3124(6) 0.2500 0.111(2) Uani 1 2 d S . . H9A H 0.271(5) 0.267(7) 0.2500 0.166 Uiso 1 2 d S . . H9B H 0.217(6) 0.359(9) 0.140(12) 0.166 Uiso 0.50 1 d P . . C10 C 0.0000 0.6102(4) 0.2500 0.0356(12) Uani 1 4 d S . . C11 C -0.0453(4) 0.6554(5) 0.1200(6) 0.0528(14) Uani 0.50 1 d P . . C12 C -0.0817(5) 0.6627(8) 0.2500 0.055(2) Uani 0.50 2 d SP . . H11' H 0.0000 0.628(4) 0.040(6) 0.095(15) Uiso 1 2 d S . . H12 H -0.072(4) 0.769(7) 0.2500 0.18(3) Uiso 1 2 d S . . H12' H -0.109(2) 0.627(3) 0.145(4) 0.097(11) Uiso 1 1 d . . . H11 H -0.044(2) 0.750(5) 0.121(5) 0.049(13) Uiso 0.50 1 d P . . 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 C1 0.125(6) 0.018(3) 0.035(3) 0.000 0.000 0.000 C2 0.083(3) 0.039(2) 0.040(2) 0.000 0.000 0.017(2) C3 0.054(2) 0.037(2) 0.043(2) 0.000 0.000 0.0042(18) C4 0.038(2) 0.032(3) 0.030(2) 0.000 0.000 0.000 N1 0.157(6) 0.035(3) 0.072(4) 0.000 0.000 0.000 C6 0.224(12) 0.036(4) 0.156(9) 0.000 0.000 0.000 C7 0.115(4) 0.055(3) 0.077(3) 0.000 0.000 0.055(3) C8 0.138(3) 0.074(2) 0.089(3) -0.005(2) 0.019(2) 0.056(2) C9 0.067(4) 0.085(4) 0.181(7) 0.000 0.000 0.036(3) C10 0.038(3) 0.030(3) 0.039(3) 0.000 0.000 0.000 C11 0.073(4) 0.037(3) 0.049(3) 0.006(3) -0.005(3) 0.003(3) C12 0.044(4) 0.043(5) 0.078(6) 0.000 0.000 0.006(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 C1 N1 1.406(7) . ? C1 C2 1.413(5) . ? C1 C2 1.413(5) 3 ? C2 C3 1.383(5) . ? C2 C7 1.562(6) . ? C3 C4 1.384(4) . ? C4 C3 1.384(4) 3 ? C4 C10 1.529(6) . ? N1 C6 1.161(9) . ? C7 C8 1.538(4) . ? C7 C8 1.538(4) 10_556 ? C7 C9 1.555(8) . ? C10 C12 1.497(8) 3 ? C10 C12 1.497(8) . ? C10 C11 1.548(5) 3 ? C10 C11 1.548(5) 10_556 ? C10 C11 1.548(5) 12 ? C10 C11 1.548(5) . ? C11 C12 1.397(7) . ? C11 C11 1.529(13) 12 ? C12 C11 1.397(7) 10_556 ? 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 N1 C1 C2 118.1(2) . . ? N1 C1 C2 118.1(2) . 3 ? C2 C1 C2 123.8(4) . 3 ? C3 C2 C1 115.5(4) . . ? C3 C2 C7 119.2(4) . . ? C1 C2 C7 125.3(4) . . ? C2 C3 C4 123.8(4) . . ? C3 C4 C3 117.6(4) . 3 ? C3 C4 C10 121.2(2) . . ? C3 C4 C10 121.2(2) 3 . ? C6 N1 C1 180.000(1) . . ? C8 C7 C8 109.6(4) . 10_556 ? C8 C7 C9 108.4(3) . . ? C8 C7 C9 108.4(3) 10_556 . ? C8 C7 C2 109.6(3) . . ? C8 C7 C2 109.6(3) 10_556 . ? C9 C7 C2 111.2(4) . . ? C12 C10 C12 134.5(7) 3 . ? C12 C10 C4 112.7(4) 3 . ? C12 C10 C4 112.7(4) . . ? C12 C10 C11 54.6(3) 3 3 ? C12 C10 C11 109.3(3) . 3 ? C4 C10 C11 108.8(3) . 3 ? C12 C10 C11 109.3(3) 3 10_556 ? C12 C10 C11 54.6(3) . 10_556 ? C4 C10 C11 108.8(3) . 10_556 ? C11 C10 C11 59.2(5) 3 10_556 ? C12 C10 C11 54.6(3) 3 12 ? C12 C10 C11 109.3(3) . 12 ? C4 C10 C11 108.8(3) . 12 ? C11 C10 C11 107.8(5) 3 12 ? C11 C10 C11 142.5(5) 10_556 12 ? C12 C10 C11 109.3(3) 3 . ? C12 C10 C11 54.6(3) . . ? C4 C10 C11 108.8(3) . . ? C11 C10 C11 142.5(5) 3 . ? C11 C10 C11 107.8(5) 10_556 . ? C11 C10 C11 59.2(5) 12 . ? C12 C11 C11 116.2(4) . 12 ? C12 C11 C10 60.8(4) . . ? C11 C11 C10 60.4(2) 12 . ? C11 C12 C11 127.2(8) 10_556 . ? C11 C12 C10 64.6(4) 10_556 . ? C11 C12 C10 64.6(4) . . ? 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 N1 C1 C2 C3 180.0 . . . . ? C2 C1 C2 C3 0.0 3 . . . ? N1 C1 C2 C7 0.0 . . . . ? C2 C1 C2 C7 180.0 3 . . . ? C1 C2 C3 C4 0.0 . . . . ? C7 C2 C3 C4 180.0 . . . . ? C2 C3 C4 C3 0.0 . . . 3 ? C2 C3 C4 C10 180.0 . . . . ? C2 C1 N1 C6 0(100) . . . . ? C2 C1 N1 C6 0(100) 3 . . . ? C3 C2 C7 C8 -119.8(3) . . . . ? C1 C2 C7 C8 60.2(3) . . . . ? C3 C2 C7 C8 119.8(3) . . . 10_556 ? C1 C2 C7 C8 -60.2(3) . . . 10_556 ? C3 C2 C7 C9 0.0 . . . . ? C1 C2 C7 C9 180.0 . . . . ? C3 C4 C10 C12 0.0 . . . 3 ? C3 C4 C10 C12 180.0 3 . . 3 ? C3 C4 C10 C12 180.0 . . . . ? C3 C4 C10 C12 0.0 3 . . . ? C3 C4 C10 C11 -58.6(3) . . . 3 ? C3 C4 C10 C11 121.4(3) 3 . . 3 ? C3 C4 C10 C11 -121.4(3) . . . 10_556 ? C3 C4 C10 C11 58.6(3) 3 . . 10_556 ? C3 C4 C10 C11 58.6(3) . . . 12 ? C3 C4 C10 C11 -121.4(3) 3 . . 12 ? C3 C4 C10 C11 121.4(3) . . . . ? C3 C4 C10 C11 -58.6(3) 3 . . . ? C12 C10 C11 C12 -131.5(8) 3 . . . ? C4 C10 C11 C12 105.0(4) . . . . ? C11 C10 C11 C12 -75.0(4) 3 . . . ? C11 C10 C11 C12 -12.7(6) 10_556 . . . ? C11 C10 C11 C12 -153.8(4) 12 . . . ? C12 C10 C11 C11 22.4(3) 3 . . 12 ? C12 C10 C11 C11 153.8(4) . . . 12 ? C4 C10 C11 C11 -101.12(18) . . . 12 ? C11 C10 C11 C11 78.88(18) 3 . . 12 ? C11 C10 C11 C11 141.1(5) 10_556 . . 12 ? C11 C11 C12 C11 -8.3(11) 12 . . 10_556 ? C10 C11 C12 C11 17.0(8) . . . 10_556 ? C11 C11 C12 C10 -25.3(4) 12 . . . ? C12 C10 C12 C11 -82.5(4) 3 . . 10_556 ? C4 C10 C12 C11 97.5(4) . . . 10_556 ? C11 C10 C12 C11 -23.6(4) 3 . . 10_556 ? C11 C10 C12 C11 -141.4(5) 12 . . 10_556 ? C11 C10 C12 C11 -165.1(7) . . . 10_556 ? C12 C10 C12 C11 82.5(4) 3 . . . ? C4 C10 C12 C11 -97.5(4) . . . . ? C11 C10 C12 C11 141.4(5) 3 . . . ? C11 C10 C12 C11 165.1(7) 10_556 . . . ? C11 C10 C12 C11 23.6(4) 12 . . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 25.23 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.287 _refine_diff_density_min -0.252 _refine_diff_density_rms 0.049 #===END