data_20181203_shao_0m _audit_creation_date 2019-05-24 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number '2016/6' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'Na, C38 H58 Cl O10' _chemical_formula_sum 'C38 H58 Cl Na O10' _chemical_formula_weight 733.28 _chemical_absolute_configuration ad _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' 0.0218 0.0150 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'orthorhombic' _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 17.3673(10) _cell_length_b 18.6159(11) _cell_length_c 53.386(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 17260.0(17) _cell_formula_units_Z 16 _cell_measurement_reflns_used 9892 _cell_measurement_temperature 100 _cell_measurement_theta_max 15.87 _cell_measurement_theta_min 2.21 _shelx_estimated_absorpt_T_max 0.957 _shelx_estimated_absorpt_T_min 0.925 _exptl_absorpt_coefficient_mu 0.084 _exptl_absorpt_correction_T_max 0.7440 _exptl_absorpt_correction_T_min 0.6826 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1094 before and 0.0771 after correction. The Ratio of minimum to maximum transmission is 0.9175. The \l/2 correction factor is Not present.' _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.129 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 6304 _exptl_crystal_recrystallization_method Acetonitril _exptl_crystal_size_max 0.951 _exptl_crystal_size_mid 0.647 _exptl_crystal_size_min 0.53 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0694 _diffrn_reflns_av_unetI/netI 0.0532 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 53 _diffrn_reflns_limit_l_min -54 _diffrn_reflns_number 110795 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 16.664 _diffrn_reflns_theta_max 16.664 _diffrn_reflns_theta_min 0.914 _diffrn_ambient_temperature 100 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type AgK\a _diffrn_radiation_wavelength 0.56086 _diffrn_source 'sealed tube' _diffrn_special_details ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.828 _reflns_Friedel_fraction_full 0.995 _reflns_Friedel_fraction_max 0.994 _reflns_number_gt 15573 _reflns_number_total 19216 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.38A (Bruker, 2016)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.38A (Bruker, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'XT (Sheldrick, 2015)' _refine_diff_density_max 1.146 _refine_diff_density_min -0.365 _refine_diff_density_rms 0.085 _refine_ls_abs_structure_details ; Flack x determined using 5801 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.04(5) _refine_ls_extinction_coef 0.0076(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_extinction_method 'SHELXL-2016/6 (Sheldrick 2016)' _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1834 _refine_ls_number_reflns 19216 _refine_ls_number_restraints 1576 _refine_ls_R_factor_all 0.0925 _refine_ls_R_factor_gt 0.0805 _refine_ls_restrained_S_all 0.980 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1872P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2188 _refine_ls_wR_factor_ref 0.2365 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All C(H,H,H,H,H) groups, All O(H) groups 2. Restrained distances O10C-C34C = O10B-C34B = O10-C34 = O10A-C34A 1.44 with sigma of 0.005 3. Uiso/Uaniso restraints and constraints Uanis(C1) = Uanis(C1C) 4. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Fixed X: H10A(0.463429) H10(0.236508) Fixed Y: H10A(0.483469) H10(0.59638) Fixed Z: H10A(0.46074) H10(0.436289) 6.a Riding coordinates: O6C(H6C) 6.b Ternary CH refined with riding coordinates: C17A(H17A), C9A(H9A), C31A(H31A), C14A(H14A), C18(H18), C12A(H12A), C17(H17), C18A(H18A), C24A(H24A), C8A(H8A), C25(H25), C35A(H35A), C21(H21), C21A(H21A), C15A(H15A), C14(H14), C24(H24), C15(H15), C12(H12), C25A(H25A), C8(H8), C8B(H8B), C8C(H8C), C31B(H31B), C17C(H17C), C21C(H21C), C12B(H12B), C17B(H17B), C14B(H14B), C35C(H35C), C35B(H35B), C15C(H15C), C14C(H14C), C25B(H25B), C15B(H15B), C31C(H31C), C24C(H24C), C18B(H18B), C21B(H21B), C18C(H18C), C31(H31), C9B(H9B), C9C(H9C), C25C(H25C), C24B(H24B), C12C(H12C), C35(H35), C9(H9) 6.c Secondary CH2 refined with riding coordinates: C27A(H27A,H27B), C11A(H11A,H11B), C33A(H33A,H33B), C22A(H22A,H22B), C7A(H7AA, H7AB), C37A(H37A,H37B), C32A(H32A,H32B), C22(H22C,H22D), C29A(H29A,H29B), C22B(H22E,H22F), C27(H27C,H27D), C7(H7A,H7B), C11(H11C,H11D), C7B(H7BA,H7BB), C32B(H32E,H32F), C22C(H22G,H22H), C29(H29C,H29D), C32C(H32G,H32H), C7C(H7CA, H7CB), C33B(H33E,H33F), C32(H32C,H32D), C33C(H33G,H33H), C27B(H27E,H27F), C11C(H11G,H11H), C33(H33C,H33D), C11B(H11E,H11F), C37B(H37E,H37F), C27C(H27G, H27H), C29C(H29G,H29H), C29B(H29E,H29F), C37C(H37G,H37H), C37(H37C,H37D) 6.d Me refined with riding coordinates: C16B(H16G,H16H,H16I), C38(H38D,H38E,H38F) 6.e Aromatic/amide H refined with riding coordinates: C1B(H1B), C1(H1), C1A(H1A), C1C(H1C) 6.f Idealised Me refined with riding coordinates: C16(H16D,H16E,H16F) 6.g Idealised Me refined as rotating group: C36A(H36A,H36B,H36C), C16A(H16A,H16B,H16C), C13A(H13A,H13B,H13C), C26(H26D, H26E,H26F), C10A(H10B,H10C,H10D), C19(H19D,H19E,H19F), C19A(H19A,H19B,H19C), C38A(H38A,H38B,H38C), C30A(H30A,H30B,H30C), C23(H23D,H23E,H23F), C13B(H13G, H13H,H13I), C23A(H23A,H23B,H23C), C13(H13D,H13E,H13F), C23B(H23G,H23H,H23I), C26A(H26A,H26B,H26C), C13C(H13J,H13K,H13L), C23C(H23J,H23K,H23L), C36C(H36J, H36K,H36L), C19B(H19G,H19H,H19I), C19C(H19J,H19K,H19L), C10B(H10I,H10J,H10K), C26B(H26G,H26H,H26I), C30(H30D,H30E,H30F), C10C(H10M,H10N,H10O), C36B(H36G, H36H,H36I), C26C(H26J,H26K,H26L), C38B(H38G,H38H,H38I), C16C(H16J,H16K,H16L), C38C(H38J,H38K,H38L), C36(H36D,H36E,H36F), C30B(H30G,H30H,H30I), C30C(H30J, H30K,H30L), C10(H10E,H10F,H10G) 6.h Idealised tetrahedral OH refined as rotating group: O6A(H6A), O6(H6), O6B(H6B), O10B(H10H), O10C(H10L) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Na1A Na 0.39174(12) 0.52012(11) 0.50370(4) 0.0165(5) Uani 1 1 d . U . . . Na1 Na 0.18980(13) 0.48328(13) 0.46633(4) 0.0252(6) Uani 1 1 d . U . . . Na1B Na 0.77968(14) 0.67743(13) 0.24920(4) 0.0282(6) Uani 1 1 d . U . . . Na1C Na 0.73295(15) 0.48886(14) 0.28308(4) 0.0338(7) Uani 1 1 d . U . . . Cl1A Cl 0.47165(15) 0.26830(19) 0.40037(5) 0.0869(9) Uani 1 1 d . U . . . Cl1 Cl 0.3348(2) 0.8599(2) 0.44965(9) 0.1275(14) Uani 1 1 d . U . . . Cl1B Cl 0.5067(3) 0.7495(4) 0.35079(8) 0.171(2) Uani 1 1 d . U . . . O7A O 0.4771(4) 0.4651(3) 0.54421(12) 0.0647(16) Uani 1 1 d . U . . . O6A O 0.3024(4) 0.4664(3) 0.55321(12) 0.0634(16) Uani 1 1 d . U . . . H6A H 0.281021 0.449939 0.540320 0.095 Uiso 1 1 calc GR . . . . O9A O 0.4744(3) 0.6344(3) 0.47953(10) 0.0529(14) Uani 1 1 d . U . . . O6 O 0.0987(4) 0.4443(3) 0.51689(13) 0.0687(17) Uani 1 1 d . U . . . H6 H 0.136105 0.472829 0.516179 0.103 Uiso 1 1 calc GR . . . . O4A O 0.2778(4) 0.4042(3) 0.50557(12) 0.0637(16) Uani 1 1 d . U . . . O5A O 0.2829(4) 0.2797(3) 0.54777(11) 0.0588(15) Uani 1 1 d . U . . . O4 O 0.2121(4) 0.5503(3) 0.51345(12) 0.0658(17) Uani 1 1 d . U . . . Cl1C Cl 1.1264(5) 0.6030(3) 0.31231(17) 0.242(4) Uani 1 1 d . U . . . O10A O 0.5093(3) 0.4914(3) 0.46498(10) 0.0589(15) Uani 1 1 d D U . . . O5 O 0.0699(4) 0.6032(3) 0.54845(12) 0.0673(17) Uani 1 1 d . U . . . O7 O 0.0212(4) 0.4969(4) 0.46822(12) 0.0739(19) Uani 1 1 d . U . . . O3A O 0.2996(5) 0.1919(4) 0.47206(14) 0.081(2) Uani 1 1 d . U . . . O1A O 0.3675(4) 0.4352(4) 0.46124(12) 0.0731(19) Uani 1 1 d . U . . . O4B O 0.6564(4) 0.5782(4) 0.24513(12) 0.0686(17) Uani 1 1 d . U . . . O1C O 0.8687(5) 0.5684(4) 0.28376(15) 0.084(2) Uani 1 1 d . U . . . O6B O 0.7256(4) 0.6035(4) 0.19870(12) 0.0732(18) Uani 1 1 d . U . . . H6B H 0.705431 0.581535 0.210784 0.110 Uiso 1 1 calc GR . . . . O8 O 0.0990(4) 0.3909(4) 0.43681(11) 0.0746(19) Uani 1 1 d . U . . . O9C O 0.6837(4) 0.5207(4) 0.33227(12) 0.0770(18) Uani 1 1 d . U . . . O5B O 0.5250(4) 0.5910(4) 0.20155(13) 0.0766(18) Uani 1 1 d . U . . . O4C O 0.8115(5) 0.5143(4) 0.23694(13) 0.086(2) Uani 1 1 d . U . . . O5C O 0.8690(5) 0.3875(4) 0.19982(14) 0.090(2) Uani 1 1 d . U . . . O10B O 0.7471(4) 0.7881(5) 0.28979(13) 0.087(2) Uani 1 1 d D U . . . H10H H 0.728614 0.750133 0.295801 0.131 Uiso 1 1 calc GR . . . . O7B O 0.7284(5) 0.7680(4) 0.21030(14) 0.086(2) Uani 1 1 d . U . . . O1 O 0.2798(4) 0.6087(4) 0.46850(15) 0.084(2) Uani 1 1 d . U . . . O10C O 0.8422(4) 0.4922(4) 0.32574(12) 0.085(2) Uani 1 1 d D U . . . H10L H 0.846619 0.526302 0.315529 0.128 Uiso 1 1 calc GR . . . . O3B O 0.4255(5) 0.5884(5) 0.27741(15) 0.092(2) Uani 1 1 d . U . . . O9B O 0.8986(5) 0.7456(4) 0.27534(15) 0.087(2) Uani 1 1 d . U . . . O6C O 0.6931(5) 0.4169(5) 0.22702(14) 0.099(2) Uani 1 1 d . U . . . H6C H 0.726092 0.448781 0.230054 0.148 Uiso 1 1 d R . . . . O1B O 0.6823(5) 0.6552(5) 0.29115(13) 0.086(2) Uani 1 1 d . U . . . O9 O 0.2341(5) 0.4454(6) 0.41748(14) 0.105(3) Uani 1 1 d . U . . . O8B O 0.8870(5) 0.7646(4) 0.22490(15) 0.089(2) Uani 1 1 d . U . . . O8C O 0.6204(5) 0.4020(5) 0.30833(14) 0.095(2) Uani 1 1 d . U . . . O7C O 0.7365(5) 0.3417(5) 0.27592(15) 0.097(2) Uani 1 1 d . U . . . O2A O 0.3742(5) 0.2501(5) 0.44525(15) 0.096(2) Uani 1 1 d . U . . . C17A C 0.3433(5) 0.4095(5) 0.56588(16) 0.053(2) Uani 1 1 d . U . . . H17A H 0.369020 0.378326 0.553109 0.064 Uiso 1 1 calc R . . . . C9A C 0.1884(5) 0.1891(5) 0.53847(19) 0.061(2) Uani 1 1 d . U . . . H9A H 0.216403 0.153879 0.549292 0.074 Uiso 1 1 calc R . . . . C20A C 0.4545(5) 0.4909(5) 0.56414(17) 0.056(2) Uani 1 1 d . U . . . C27A C 0.5873(6) 0.7021(6) 0.53420(18) 0.070(3) Uani 1 1 d . U . . . H27A H 0.591115 0.755082 0.534938 0.084 Uiso 1 1 calc R . . . . H27B H 0.636606 0.682277 0.527946 0.084 Uiso 1 1 calc R . . . . O2B O 0.4849(5) 0.6611(5) 0.30534(16) 0.101(2) Uani 1 1 d . U . . . C31A C 0.5456(5) 0.6547(5) 0.49259(17) 0.055(2) Uani 1 1 d . U . . . H31A H 0.569491 0.696293 0.483628 0.066 Uiso 1 1 calc R . . . . C4A C 0.3196(5) 0.3215(5) 0.47582(17) 0.053(2) Uani 1 1 d . U . . . C20 C -0.0034(5) 0.4437(5) 0.47787(17) 0.057(2) Uani 1 1 d . U . . . C14A C 0.2331(5) 0.3205(5) 0.56309(17) 0.058(2) Uani 1 1 d . U . . . H14A H 0.205619 0.355537 0.552062 0.069 Uiso 1 1 calc R . . . . C18 C -0.0310(6) 0.4437(5) 0.50438(17) 0.063(2) Uani 1 1 d . U . . . H18 H -0.033555 0.392905 0.510428 0.075 Uiso 1 1 calc R . . . . C28A C 0.5209(5) 0.6788(5) 0.51789(17) 0.057(2) Uani 1 1 d . U . . . C12A C 0.1722(5) 0.2725(5) 0.57536(17) 0.060(2) Uani 1 1 d . U . . . H12A H 0.133444 0.304407 0.583589 0.072 Uiso 1 1 calc R . . . . O3C O 1.0601(6) 0.5315(5) 0.2230(2) 0.126(3) Uani 1 1 d . U . . . C17 C 0.0283(5) 0.4845(5) 0.52026(17) 0.061(2) Uani 1 1 d . U . . . H17 H 0.035484 0.533543 0.512943 0.073 Uiso 1 1 calc R . . . . C18A C 0.4031(5) 0.4462(5) 0.58100(16) 0.056(2) Uani 1 1 d . U . . . H18A H 0.377607 0.478259 0.593539 0.067 Uiso 1 1 calc R . . . . C5A C 0.3272(6) 0.2491(6) 0.4663(2) 0.067(2) Uani 1 1 d . U . . . C24A C 0.5301(5) 0.6019(5) 0.55286(16) 0.056(2) Uani 1 1 d . U . . . H24A H 0.571881 0.567391 0.548239 0.068 Uiso 1 1 calc R . . . . C6A C 0.2725(5) 0.3430(5) 0.49735(17) 0.055(2) Uani 1 1 d . U . . . C8A C 0.2478(5) 0.2407(4) 0.52821(18) 0.055(2) Uani 1 1 d . U . . . H8A H 0.289056 0.210904 0.520279 0.066 Uiso 1 1 calc R . . . . O10 O 0.2054(6) 0.5955(6) 0.42355(16) 0.128(3) Uani 1 1 d D U . . . C34A C 0.5389(5) 0.5520(4) 0.45101(15) 0.052(2) Uani 1 1 d D U . . . C6B C 0.5897(6) 0.5704(5) 0.25274(18) 0.063(2) Uani 1 1 d . U . . . C25 C 0.0016(6) 0.3202(6) 0.41780(19) 0.069(3) Uani 1 1 d . U . . . H25 H 0.013213 0.273256 0.426120 0.083 Uiso 1 1 calc R . . . . C11A C 0.1303(6) 0.2285(5) 0.5553(2) 0.068(2) Uani 1 1 d . U . . . H11A H 0.098189 0.260875 0.544927 0.082 Uiso 1 1 calc R . . . . H11B H 0.095986 0.193128 0.563439 0.082 Uiso 1 1 calc R . . . . C35A C 0.4839(5) 0.6143(5) 0.45312(16) 0.059(2) Uani 1 1 d . U . . . H35A H 0.432657 0.597534 0.446913 0.071 Uiso 1 1 calc R . . . . C21 C -0.0122(6) 0.3738(5) 0.46310(17) 0.061(2) Uani 1 1 d . U . . . H21 H -0.068575 0.363362 0.462018 0.073 Uiso 1 1 calc R . . . . C21A C 0.4766(5) 0.5648(5) 0.57176(16) 0.059(2) Uani 1 1 d . U . . . H21A H 0.506966 0.559649 0.587573 0.070 Uiso 1 1 calc R . . . . C33A C 0.6154(6) 0.5700(5) 0.46403(17) 0.061(2) Uani 1 1 d . U . . . H33A H 0.641230 0.609766 0.455019 0.074 Uiso 1 1 calc R . . . . H33B H 0.649739 0.527611 0.463594 0.074 Uiso 1 1 calc R . . . . C4B C 0.5642(6) 0.6091(6) 0.27453(19) 0.073(3) Uani 1 1 d . U . . . O3 O 0.2314(5) 0.7765(4) 0.5322(3) 0.124(3) Uani 1 1 d . U . . . C15A C 0.2853(5) 0.3638(5) 0.58084(17) 0.058(2) Uani 1 1 d . U . . . H15A H 0.315570 0.328529 0.590946 0.070 Uiso 1 1 calc R . . . . C14 C 0.0649(6) 0.5350(5) 0.56174(17) 0.068(2) Uani 1 1 d . U . . . H14 H 0.115742 0.510519 0.559795 0.081 Uiso 1 1 calc R . . . . C36A C 0.5053(6) 0.6802(5) 0.43816(18) 0.066(3) Uani 1 1 d . U . . . H36A H 0.480259 0.722483 0.445456 0.100 Uiso 1 1 calc GR . . . . H36B H 0.488212 0.674181 0.420794 0.100 Uiso 1 1 calc GR . . . . H36C H 0.561277 0.686663 0.438534 0.100 Uiso 1 1 calc GR . . . . C22A C 0.4053(6) 0.6114(5) 0.57848(16) 0.058(2) Uani 1 1 d . U . . . H22A H 0.405199 0.654755 0.567733 0.069 Uiso 1 1 calc R . . . . H22B H 0.358033 0.583742 0.574674 0.069 Uiso 1 1 calc R . . . . C24 C 0.0170(5) 0.3815(6) 0.43656(17) 0.066(2) Uani 1 1 d . U . . . H24 H -0.006049 0.426277 0.429436 0.080 Uiso 1 1 calc R . . . . C3 C 0.2717(6) 0.6637(6) 0.4818(3) 0.081(3) Uani 1 1 d . U . . . C7A C 0.2154(5) 0.2902(5) 0.50749(17) 0.054(2) Uani 1 1 d . U . . . H7AA H 0.196369 0.260044 0.493533 0.065 Uiso 1 1 calc R . . . . H7AB H 0.170825 0.317014 0.514329 0.065 Uiso 1 1 calc R . . . . C37A C 0.5504(7) 0.5313(5) 0.42413(19) 0.075(3) Uani 1 1 d . U . . . H37A H 0.575168 0.572007 0.415345 0.090 Uiso 1 1 calc R . . . . H37B H 0.499152 0.523918 0.416407 0.090 Uiso 1 1 calc R . . . . C2A C 0.3980(5) 0.3228(8) 0.44112(17) 0.074(3) Uani 1 1 d . U . . . C6 C 0.2202(6) 0.6127(5) 0.5227(2) 0.068(2) Uani 1 1 d . U . . . C15 C 0.0080(7) 0.4924(5) 0.54782(17) 0.068(2) Uani 1 1 d . U . . . H15 H -0.042132 0.518595 0.548741 0.082 Uiso 1 1 calc R . . . . C16A C 0.2365(6) 0.4099(6) 0.59966(19) 0.076(3) Uani 1 1 d . U . . . H16A H 0.269967 0.445018 0.607924 0.114 Uiso 1 1 calc GR . . . . H16B H 0.213462 0.378274 0.612285 0.114 Uiso 1 1 calc GR . . . . H16C H 0.195685 0.435044 0.590530 0.114 Uiso 1 1 calc GR . . . . C12 C 0.0531(7) 0.5480(6) 0.58932(19) 0.080(3) Uani 1 1 d . U . . . H12 H 0.061051 0.501450 0.598304 0.096 Uiso 1 1 calc R . . . . O2 O 0.2751(5) 0.7835(5) 0.4930(3) 0.138(3) Uani 1 1 d . U . . . C28 C 0.1335(6) 0.3639(7) 0.41329(18) 0.079(3) Uani 1 1 d . U . . . C13A C 0.2043(6) 0.2226(5) 0.59517(18) 0.067(3) Uani 1 1 d . U . . . H13A H 0.244685 0.192543 0.587805 0.100 Uiso 1 1 calc GR . . . . H13B H 0.162956 0.192001 0.601649 0.100 Uiso 1 1 calc GR . . . . H13C H 0.226057 0.251096 0.608900 0.100 Uiso 1 1 calc GR . . . . C3A C 0.3611(5) 0.3679(6) 0.46106(18) 0.063(2) Uani 1 1 d . U . . . C25A C 0.5662(6) 0.6696(6) 0.56076(19) 0.076(3) Uani 1 1 d . U . . . H25A H 0.527083 0.700795 0.569171 0.091 Uiso 1 1 calc R . . . . C32A C 0.6005(5) 0.5927(5) 0.49199(17) 0.057(2) Uani 1 1 d . U . . . H32A H 0.578556 0.551690 0.501407 0.069 Uiso 1 1 calc R . . . . H32B H 0.649661 0.606562 0.500016 0.069 Uiso 1 1 calc R . . . . C22 C 0.0258(5) 0.3095(5) 0.47676(18) 0.057(2) Uani 1 1 d . U . . . H22C H 0.065522 0.288056 0.465765 0.068 Uiso 1 1 calc R . . . . H22D H 0.051644 0.326951 0.492125 0.068 Uiso 1 1 calc R . . . . C2 C 0.2901(6) 0.7316(7) 0.4716(4) 0.108(4) Uani 1 1 d . U . . . O2C O 1.0580(6) 0.5594(6) 0.2659(2) 0.124(3) Uani 1 1 d . U . . . C4 C 0.2421(5) 0.6711(5) 0.5064(3) 0.075(3) Uani 1 1 d . U . . . C20C C 0.6804(8) 0.3172(6) 0.2666(2) 0.086(3) Uani 1 1 d . U . . . C29A C 0.4577(6) 0.7383(5) 0.5171(2) 0.064(2) Uani 1 1 d . U . . . H29A H 0.409435 0.716777 0.510770 0.077 Uiso 1 1 calc R . . . . H29B H 0.447904 0.754742 0.534488 0.077 Uiso 1 1 calc R . . . . C8 C 0.1272(6) 0.6519(5) 0.5568(2) 0.072(3) Uani 1 1 d . U . . . H8 H 0.118166 0.697615 0.547397 0.086 Uiso 1 1 calc R . . . . C2C C 1.0027(7) 0.5731(6) 0.2826(3) 0.086(3) Uani 1 1 d . U . . . C26 C -0.0818(6) 0.3191(6) 0.40847(19) 0.070(3) Uani 1 1 d . U . . . H26D H -0.116304 0.307612 0.422437 0.105 Uiso 1 1 calc GR . . . . H26E H -0.087320 0.282604 0.395350 0.105 Uiso 1 1 calc GR . . . . H26F H -0.095209 0.366330 0.401645 0.105 Uiso 1 1 calc GR . . . . C10A C 0.1479(6) 0.1461(5) 0.5179(2) 0.071(3) Uani 1 1 d . U . . . H10B H 0.114153 0.177970 0.508314 0.106 Uiso 1 1 calc GR . . . . H10C H 0.117141 0.107766 0.525588 0.106 Uiso 1 1 calc GR . . . . H10D H 0.186448 0.124856 0.506753 0.106 Uiso 1 1 calc GR . . . . C19 C -0.1127(6) 0.4768(6) 0.5058(2) 0.075(3) Uani 1 1 d . U . . . H19D H -0.109007 0.529269 0.504807 0.113 Uiso 1 1 calc GR . . . . H19E H -0.136997 0.463194 0.521684 0.113 Uiso 1 1 calc GR . . . . H19F H -0.143893 0.458944 0.491828 0.113 Uiso 1 1 calc GR . . . . C34B C 0.8109(6) 0.8111(7) 0.3048(2) 0.093(3) Uani 1 1 d D U . . . C22B C 0.8868(6) 0.6939(5) 0.1769(2) 0.073(3) Uani 1 1 d . U . . . H22E H 0.927544 0.688421 0.189688 0.088 Uiso 1 1 calc R . . . . H22F H 0.852458 0.651577 0.178096 0.088 Uiso 1 1 calc R . . . . C19A C 0.4551(6) 0.3908(6) 0.5950(2) 0.080(3) Uani 1 1 d . U . . . H19A H 0.424538 0.365365 0.607591 0.120 Uiso 1 1 calc GR . . . . H19B H 0.497693 0.416090 0.603190 0.120 Uiso 1 1 calc GR . . . . H19C H 0.475874 0.356160 0.582905 0.120 Uiso 1 1 calc GR . . . . C8B C 0.4813(7) 0.5556(6) 0.2198(2) 0.081(3) Uani 1 1 d . U . . . H8B H 0.449000 0.592568 0.228431 0.097 Uiso 1 1 calc R . . . . C5C C 1.0196(8) 0.5426(6) 0.2420(3) 0.098(3) Uani 1 1 d . U . . . C3C C 0.9267(7) 0.5621(6) 0.2719(2) 0.080(3) Uani 1 1 d . U . . . C5B C 0.4851(7) 0.6134(6) 0.2836(2) 0.076(3) Uani 1 1 d . U . . . C3B C 0.6116(7) 0.6496(6) 0.29078(19) 0.075(3) Uani 1 1 d . U . . . C38A C 0.5994(7) 0.4630(6) 0.41960(19) 0.075(3) Uani 1 1 d . U . . . H38A H 0.596082 0.449263 0.401913 0.113 Uiso 1 1 calc GR . . . . H38B H 0.579902 0.423771 0.430053 0.113 Uiso 1 1 calc GR . . . . H38C H 0.653165 0.472891 0.423956 0.113 Uiso 1 1 calc GR . . . . C8C C 0.9218(9) 0.4408(7) 0.1942(2) 0.099(4) Uani 1 1 d . U . . . H8C H 0.968464 0.430700 0.204640 0.119 Uiso 1 1 calc R . . . . C31B C 0.9276(8) 0.8117(6) 0.2645(3) 0.092(3) Uani 1 1 d . U . . . H31B H 0.972019 0.828056 0.274984 0.111 Uiso 1 1 calc R . . . . C6C C 0.8783(7) 0.5217(6) 0.2292(2) 0.078(3) Uani 1 1 d . U . . . C27 C 0.0631(6) 0.3349(8) 0.3981(2) 0.089(3) Uani 1 1 d . U . . . H27C H 0.044930 0.371037 0.385850 0.107 Uiso 1 1 calc R . . . . H27D H 0.076777 0.290281 0.389026 0.107 Uiso 1 1 calc R . . . . C17C C 0.7300(8) 0.3527(7) 0.2232(2) 0.094(3) Uani 1 1 d . U . . . H17C H 0.781103 0.355956 0.231805 0.113 Uiso 1 1 calc R . . . . C30A C 0.4767(7) 0.8028(5) 0.5013(2) 0.079(3) Uani 1 1 d . U . . . H30A H 0.489889 0.787119 0.484351 0.118 Uiso 1 1 calc GR . . . . H30B H 0.520527 0.828349 0.508694 0.118 Uiso 1 1 calc GR . . . . H30C H 0.432006 0.834869 0.500685 0.118 Uiso 1 1 calc GR . . . . C7 C 0.2103(6) 0.6268(6) 0.5497(2) 0.084(3) Uani 1 1 d . U . . . H7A H 0.247493 0.664283 0.554918 0.101 Uiso 1 1 calc R . . . . H7B H 0.222580 0.582475 0.559148 0.101 Uiso 1 1 calc R . . . . C11 C 0.1137(8) 0.6025(6) 0.5991(2) 0.091(3) Uani 1 1 d . U . . . H11C H 0.101589 0.615190 0.616685 0.109 Uiso 1 1 calc R . . . . H11D H 0.165292 0.579876 0.598841 0.109 Uiso 1 1 calc R . . . . C21C C 0.6076(8) 0.3016(7) 0.2809(2) 0.092(3) Uani 1 1 d . U . . . H21C H 0.602133 0.248194 0.281395 0.111 Uiso 1 1 calc R . . . . C4C C 0.9408(7) 0.5403(6) 0.2475(2) 0.085(3) Uani 1 1 d . U . . . C12B C 0.5190(7) 0.4948(7) 0.1709(2) 0.090(3) Uani 1 1 d . U . . . H12B H 0.552165 0.459930 0.161561 0.108 Uiso 1 1 calc R . . . . C23 C -0.0331(6) 0.2517(6) 0.4839(2) 0.083(3) Uani 1 1 d . U . . . H23D H -0.058476 0.233897 0.468682 0.124 Uiso 1 1 calc GR . . . . H23E H -0.071649 0.272285 0.495159 0.124 Uiso 1 1 calc GR . . . . H23F H -0.006732 0.211842 0.492264 0.124 Uiso 1 1 calc GR . . . . C28C C 0.5915(8) 0.4285(8) 0.3322(2) 0.098(3) Uani 1 1 d . U . . . C17B C 0.6664(7) 0.6442(6) 0.1854(2) 0.077(3) Uani 1 1 d . U . . . H17B H 0.632064 0.667586 0.197990 0.093 Uiso 1 1 calc R . . . . C14B C 0.5714(6) 0.5441(6) 0.1852(2) 0.077(3) Uani 1 1 d . U . . . H14B H 0.607253 0.514782 0.195707 0.092 Uiso 1 1 calc R . . . . C35C C 0.7426(7) 0.5663(8) 0.3442(2) 0.092(3) Uani 1 1 d . U . . . H35C H 0.757704 0.605119 0.332183 0.110 Uiso 1 1 calc R . . . . C7B C 0.5359(7) 0.5202(7) 0.2403(2) 0.087(3) Uani 1 1 d . U . . . H7BA H 0.503212 0.497540 0.253300 0.105 Uiso 1 1 calc R . . . . H7BB H 0.566199 0.481607 0.232227 0.105 Uiso 1 1 calc R . . . . C34C C 0.8120(7) 0.5190(8) 0.34908(17) 0.097(3) Uani 1 1 d D U . . . C16B C 0.6679(8) 0.5535(7) 0.1506(2) 0.096(4) Uani 1 1 d . U . . . H16G H 0.635157 0.522271 0.140313 0.145 Uiso 1 1 calc R . . . . H16H H 0.695374 0.587320 0.139725 0.145 Uiso 1 1 calc R . . . . H16I H 0.705150 0.524131 0.159799 0.145 Uiso 1 1 calc R . . . . C13B C 0.4672(8) 0.5301(8) 0.1523(2) 0.107(4) Uani 1 1 d . U . . . H13G H 0.442550 0.571933 0.160020 0.160 Uiso 1 1 calc GR . . . . H13H H 0.427627 0.495938 0.146874 0.160 Uiso 1 1 calc GR . . . . H13I H 0.497434 0.545595 0.137760 0.160 Uiso 1 1 calc GR . . . . C35B C 0.8731(8) 0.7531(7) 0.3015(2) 0.097(3) Uani 1 1 d . U . . . H35B H 0.848654 0.706335 0.306156 0.116 Uiso 1 1 calc R . . . . C16 C -0.0046(7) 0.4157(6) 0.56028(19) 0.078(3) Uani 1 1 d . U . . . H16D H 0.044565 0.397648 0.566718 0.118 Uiso 1 1 calc R . . . . H16E H -0.024719 0.382205 0.547702 0.118 Uiso 1 1 calc R . . . . H16F H -0.041518 0.419868 0.574089 0.118 Uiso 1 1 calc R . . . . C32B C 0.8656(7) 0.8685(6) 0.2661(2) 0.080(3) Uani 1 1 d . U . . . H32E H 0.886049 0.914415 0.259495 0.096 Uiso 1 1 calc R . . . . H32F H 0.821523 0.854114 0.255461 0.096 Uiso 1 1 calc R . . . . C5 C 0.2471(6) 0.7441(7) 0.5127(4) 0.104(4) Uani 1 1 d . U . . . C22C C 0.5339(7) 0.3312(7) 0.2683(2) 0.096(4) Uani 1 1 d . U . . . H22G H 0.505509 0.360793 0.280596 0.115 Uiso 1 1 calc R . . . . H22H H 0.548991 0.362878 0.254219 0.115 Uiso 1 1 calc R . . . . C2B C 0.5655(8) 0.6780(6) 0.3103(2) 0.083(3) Uani 1 1 d . U . . . C15C C 0.7450(9) 0.3354(8) 0.1967(2) 0.100(3) Uani 1 1 d . U . . . H15C H 0.771006 0.287485 0.196343 0.121 Uiso 1 1 calc R . . . . C14C C 0.7990(8) 0.3873(7) 0.1855(2) 0.095(3) Uani 1 1 d . U . . . H14C H 0.775291 0.435795 0.187938 0.115 Uiso 1 1 calc R . . . . C25B C 0.9572(8) 0.8385(6) 0.1966(3) 0.100(4) Uani 1 1 d . U . . . H25B H 0.988367 0.799287 0.188733 0.120 Uiso 1 1 calc R . . . . C15B C 0.6179(7) 0.5951(7) 0.1691(2) 0.086(3) Uani 1 1 d . U . . . H15B H 0.581151 0.625591 0.159323 0.103 Uiso 1 1 calc R . . . . C29 C 0.1866(6) 0.2989(7) 0.4214(2) 0.084(3) Uani 1 1 d . U . . . H29C H 0.219968 0.314732 0.435383 0.101 Uiso 1 1 calc R . . . . H29D H 0.153476 0.259623 0.427732 0.101 Uiso 1 1 calc R . . . . C23A C 0.4029(8) 0.6352(8) 0.6064(2) 0.102(4) Uani 1 1 d . U . . . H23A H 0.355280 0.661857 0.609572 0.153 Uiso 1 1 calc GR . . . . H23B H 0.447309 0.666053 0.609959 0.153 Uiso 1 1 calc GR . . . . H23C H 0.404733 0.592684 0.617186 0.153 Uiso 1 1 calc GR . . . . C31C C 0.6593(7) 0.4592(8) 0.3462(2) 0.091(3) Uani 1 1 d . U . . . H31C H 0.640599 0.476143 0.362871 0.109 Uiso 1 1 calc R . . . . C24C C 0.6170(8) 0.3261(7) 0.3073(2) 0.098(3) Uani 1 1 d . U . . . H24C H 0.666721 0.306532 0.313806 0.118 Uiso 1 1 calc R . . . . C28B C 0.9583(8) 0.7911(6) 0.2392(3) 0.094(3) Uani 1 1 d . U . . . C18B C 0.7082(7) 0.7024(7) 0.1709(2) 0.087(3) Uani 1 1 d . U . . . H18B H 0.743027 0.680353 0.158139 0.104 Uiso 1 1 calc R . . . . C13 C -0.0258(7) 0.5748(6) 0.59543(19) 0.084(3) Uani 1 1 d . U . . . H13D H -0.038364 0.615579 0.584582 0.126 Uiso 1 1 calc GR . . . . H13E H -0.027543 0.590034 0.612987 0.126 Uiso 1 1 calc GR . . . . H13F H -0.063334 0.536193 0.592725 0.126 Uiso 1 1 calc GR . . . . C21B C 0.8399(8) 0.7617(6) 0.1828(2) 0.088(3) Uani 1 1 d . U . . . H21B H 0.837802 0.790655 0.166999 0.105 Uiso 1 1 calc R . . . . C23B C 0.9241(9) 0.6942(7) 0.1511(3) 0.105(4) Uani 1 1 d . U . . . H23G H 0.962758 0.655906 0.150247 0.157 Uiso 1 1 calc GR . . . . H23H H 0.949020 0.740722 0.148269 0.157 Uiso 1 1 calc GR . . . . H23I H 0.884716 0.686179 0.138306 0.157 Uiso 1 1 calc GR . . . . C32C C 0.7274(8) 0.4125(7) 0.3504(2) 0.100(4) Uani 1 1 d . U . . . H32G H 0.711016 0.369863 0.360097 0.120 Uiso 1 1 calc R . . . . H32H H 0.746544 0.395486 0.333976 0.120 Uiso 1 1 calc R . . . . C18C C 0.6810(8) 0.2947(8) 0.2378(3) 0.106(4) Uani 1 1 d . U . . . H18C H 0.626875 0.297199 0.231405 0.127 Uiso 1 1 calc R . . . . C7C C 0.8959(8) 0.5182(7) 0.2010(2) 0.098(4) Uani 1 1 d . U . . . H7CA H 0.937201 0.552815 0.196713 0.118 Uiso 1 1 calc R . . . . H7CB H 0.849344 0.531117 0.191253 0.118 Uiso 1 1 calc R . . . . C31 C 0.1741(6) 0.4229(8) 0.4007(2) 0.085(3) Uani 1 1 d . U . . . H31 H 0.198460 0.403655 0.385099 0.102 Uiso 1 1 calc R . . . . C33B C 0.8382(8) 0.8797(6) 0.2923(2) 0.091(3) Uani 1 1 d . U . . . H33E H 0.795301 0.914740 0.292095 0.109 Uiso 1 1 calc R . . . . H33F H 0.880551 0.900616 0.302281 0.109 Uiso 1 1 calc R . . . . C9B C 0.4253(7) 0.5011(8) 0.2069(2) 0.096(3) Uani 1 1 d . U . . . H9B H 0.388426 0.528403 0.196112 0.115 Uiso 1 1 calc R . . . . C9C C 0.9487(10) 0.4380(8) 0.1663(3) 0.122(4) Uani 1 1 d . U . . . H9C H 0.975042 0.390775 0.163758 0.146 Uiso 1 1 calc R . . . . C34 C 0.2446(9) 0.5668(9) 0.4017(2) 0.130(4) Uani 1 1 d D U . . . C25C C 0.5523(9) 0.3044(8) 0.3255(3) 0.120(4) Uani 1 1 d . U . . . H25C H 0.501127 0.307955 0.316972 0.144 Uiso 1 1 calc R . . . . C32 C 0.1272(7) 0.4873(8) 0.3939(2) 0.102(4) Uani 1 1 d . U . . . H32C H 0.100201 0.505642 0.408922 0.123 Uiso 1 1 calc R . . . . H32D H 0.087972 0.473910 0.381275 0.123 Uiso 1 1 calc R . . . . C26A C 0.6361(7) 0.6617(8) 0.5774(2) 0.097(4) Uani 1 1 d . U . . . H26A H 0.663452 0.617302 0.573131 0.146 Uiso 1 1 calc GR . . . . H26B H 0.619765 0.659749 0.594983 0.146 Uiso 1 1 calc GR . . . . H26C H 0.670447 0.702859 0.574964 0.146 Uiso 1 1 calc GR . . . . C13C C 0.8561(10) 0.3052(9) 0.1520(3) 0.119(5) Uani 1 1 d . U . . . H13J H 0.883066 0.290200 0.167251 0.178 Uiso 1 1 calc GR . . . . H13K H 0.892848 0.308238 0.138115 0.178 Uiso 1 1 calc GR . . . . H13L H 0.816000 0.270059 0.147931 0.178 Uiso 1 1 calc GR . . . . C24B C 0.8780(8) 0.8090(6) 0.2026(2) 0.089(3) Uani 1 1 d . U . . . H24B H 0.842870 0.849919 0.206636 0.107 Uiso 1 1 calc R . . . . C33C C 0.7905(8) 0.4473(9) 0.3636(2) 0.115(4) Uani 1 1 d . U . . . H33G H 0.835688 0.414930 0.364287 0.138 Uiso 1 1 calc R . . . . H33H H 0.774823 0.458715 0.381012 0.138 Uiso 1 1 calc R . . . . C27B C 0.9898(9) 0.8531(6) 0.2237(3) 0.103(4) Uani 1 1 d . U . . . H27E H 1.046824 0.853014 0.223691 0.124 Uiso 1 1 calc R . . . . H27F H 0.971347 0.899784 0.230228 0.124 Uiso 1 1 calc R . . . . C12C C 0.8181(13) 0.3809(10) 0.1564(3) 0.138(5) Uani 1 1 d . U . . . H12C H 0.769683 0.384897 0.146332 0.165 Uiso 1 1 calc R . . . . C23C C 0.4800(9) 0.2729(8) 0.2583(3) 0.123(5) Uani 1 1 d . U . . . H23J H 0.442693 0.294447 0.246767 0.185 Uiso 1 1 calc GR . . . . H23K H 0.452607 0.250516 0.272331 0.185 Uiso 1 1 calc GR . . . . H23L H 0.510144 0.236382 0.249441 0.185 Uiso 1 1 calc GR . . . . C11C C 0.8716(12) 0.4372(10) 0.1491(3) 0.141(5) Uani 1 1 d . U . . . H11G H 0.845524 0.484316 0.150433 0.169 Uiso 1 1 calc R . . . . H11H H 0.886445 0.430174 0.131330 0.169 Uiso 1 1 calc R . . . . C36C C 0.7088(10) 0.5997(9) 0.3668(3) 0.126(5) Uani 1 1 d . U . . . H36J H 0.652459 0.598191 0.365675 0.190 Uiso 1 1 calc GR . . . . H36K H 0.725820 0.649769 0.368033 0.190 Uiso 1 1 calc GR . . . . H36L H 0.725581 0.573281 0.381716 0.190 Uiso 1 1 calc GR . . . . C19B C 0.6528(8) 0.7546(9) 0.1583(3) 0.123(6) Uani 1 1 d . U . . . H19G H 0.622996 0.729156 0.145498 0.185 Uiso 1 1 calc GR . . . . H19H H 0.682144 0.793543 0.150425 0.185 Uiso 1 1 calc GR . . . . H19I H 0.617789 0.774752 0.170854 0.185 Uiso 1 1 calc GR . . . . C35 C 0.2900(9) 0.4944(10) 0.4076(3) 0.129(4) Uani 1 1 d . U . . . H35 H 0.325829 0.505710 0.421700 0.154 Uiso 1 1 calc R . . . . C33 C 0.1827(10) 0.5493(11) 0.3826(3) 0.136(5) Uani 1 1 d . U . . . H33C H 0.206762 0.532480 0.366880 0.163 Uiso 1 1 calc R . . . . H33D H 0.152202 0.592941 0.378888 0.163 Uiso 1 1 calc R . . . . C11B C 0.4709(7) 0.4508(7) 0.1905(2) 0.095(3) Uani 1 1 d . U . . . H11E H 0.435543 0.417756 0.181685 0.114 Uiso 1 1 calc R . . . . H11F H 0.506036 0.421694 0.201031 0.114 Uiso 1 1 calc R . . . . C19C C 0.7066(10) 0.2174(8) 0.2368(4) 0.130(5) Uani 1 1 d . U . . . H19J H 0.760481 0.214047 0.242068 0.195 Uiso 1 1 calc GR . . . . H19K H 0.701417 0.199324 0.219639 0.195 Uiso 1 1 calc GR . . . . H19L H 0.674391 0.188655 0.248055 0.195 Uiso 1 1 calc GR . . . . C10B C 0.3791(8) 0.4585(11) 0.2267(3) 0.132(6) Uani 1 1 d . U . . . H10I H 0.414650 0.431509 0.237388 0.197 Uiso 1 1 calc GR . . . . H10J H 0.344085 0.424999 0.218244 0.197 Uiso 1 1 calc GR . . . . H10K H 0.349120 0.491935 0.236983 0.197 Uiso 1 1 calc GR . . . . C37B C 0.7894(10) 0.8184(10) 0.3308(3) 0.123(5) Uani 1 1 d . U . . . H37E H 0.834475 0.837509 0.339973 0.147 Uiso 1 1 calc R . . . . H37F H 0.779010 0.769736 0.337426 0.147 Uiso 1 1 calc R . . . . C26B C 0.9567(10) 0.9026(8) 0.1788(3) 0.124(5) Uani 1 1 d . U . . . H26G H 0.934444 0.888094 0.162660 0.186 Uiso 1 1 calc GR . . . . H26H H 1.009488 0.919528 0.176168 0.186 Uiso 1 1 calc GR . . . . H26I H 0.925659 0.941357 0.186016 0.186 Uiso 1 1 calc GR . . . . C27C C 0.5591(9) 0.3626(9) 0.3464(3) 0.120(5) Uani 1 1 d . U . . . H27G H 0.508196 0.373341 0.353870 0.144 Uiso 1 1 calc R . . . . H27H H 0.594744 0.346938 0.359819 0.144 Uiso 1 1 calc R . . . . C29C C 0.5314(8) 0.4836(9) 0.3270(3) 0.115(4) Uani 1 1 d . U . . . H29G H 0.553390 0.519020 0.315195 0.137 Uiso 1 1 calc R . . . . H29H H 0.488184 0.459507 0.318314 0.137 Uiso 1 1 calc R . . . . C30 C 0.2370(7) 0.2696(10) 0.4007(2) 0.120(5) Uani 1 1 d . U . . . H30D H 0.205380 0.241975 0.388923 0.180 Uiso 1 1 calc GR . . . . H30E H 0.276650 0.238404 0.407883 0.180 Uiso 1 1 calc GR . . . . H30F H 0.261627 0.309568 0.391792 0.180 Uiso 1 1 calc GR . . . . C10C C 1.0086(11) 0.4975(8) 0.1605(3) 0.144(6) Uani 1 1 d . U . . . H10M H 0.982036 0.540604 0.154437 0.216 Uiso 1 1 calc GR . . . . H10N H 1.044451 0.480467 0.147613 0.216 Uiso 1 1 calc GR . . . . H10O H 1.037310 0.509180 0.175773 0.216 Uiso 1 1 calc GR . . . . C29B C 1.0122(8) 0.7283(7) 0.2409(3) 0.113(4) Uani 1 1 d . U . . . H29E H 0.983492 0.687183 0.248066 0.136 Uiso 1 1 calc R . . . . H29F H 1.027831 0.714728 0.223720 0.136 Uiso 1 1 calc R . . . . C36B C 0.9434(9) 0.7621(10) 0.3187(3) 0.137(6) Uani 1 1 d . U . . . H36G H 0.985552 0.731636 0.312727 0.205 Uiso 1 1 calc GR . . . . H36H H 0.929537 0.748102 0.335827 0.205 Uiso 1 1 calc GR . . . . H36I H 0.959937 0.812480 0.318597 0.205 Uiso 1 1 calc GR . . . . C37C C 0.8671(8) 0.5708(11) 0.3618(3) 0.142(6) Uani 1 1 d . U . . . H37G H 0.877463 0.612070 0.350617 0.170 Uiso 1 1 calc R . . . . H37H H 0.843589 0.589292 0.377420 0.170 Uiso 1 1 calc R . . . . C26C C 0.5653(10) 0.2267(8) 0.3355(3) 0.129(6) Uani 1 1 d . U . . . H26J H 0.550216 0.191937 0.322628 0.193 Uiso 1 1 calc GR . . . . H26K H 0.533986 0.219280 0.350554 0.193 Uiso 1 1 calc GR . . . . H26L H 0.619804 0.220142 0.339640 0.193 Uiso 1 1 calc GR . . . . C37 C 0.3142(12) 0.6187(12) 0.3917(4) 0.174(8) Uani 1 1 d . U . . . H37C H 0.336520 0.598920 0.376087 0.209 Uiso 1 1 calc R . . . . H37D H 0.355463 0.621829 0.404439 0.209 Uiso 1 1 calc R . . . . C38B C 0.7218(14) 0.8647(12) 0.3369(3) 0.169(8) Uani 1 1 d . U . . . H38G H 0.701164 0.851000 0.353312 0.253 Uiso 1 1 calc GR . . . . H38H H 0.681901 0.858326 0.324109 0.253 Uiso 1 1 calc GR . . . . H38I H 0.737883 0.915135 0.337319 0.253 Uiso 1 1 calc GR . . . . C16C C 0.6740(9) 0.3285(10) 0.1817(3) 0.141(6) Uani 1 1 d . U . . . H16J H 0.641597 0.290519 0.188778 0.211 Uiso 1 1 calc GR . . . . H16K H 0.687384 0.316325 0.164370 0.211 Uiso 1 1 calc GR . . . . H16L H 0.645864 0.374142 0.181968 0.211 Uiso 1 1 calc GR . . . . C38C C 0.9378(12) 0.5344(14) 0.3675(4) 0.190(10) Uani 1 1 d . U . . . H38J H 0.959265 0.513676 0.352134 0.285 Uiso 1 1 calc GR . . . . H38K H 0.927853 0.495957 0.379630 0.285 Uiso 1 1 calc GR . . . . H38L H 0.974620 0.568632 0.374638 0.285 Uiso 1 1 calc GR . . . . C36 C 0.3382(10) 0.4637(13) 0.3873(3) 0.163(7) Uani 1 1 d . U . . . H36D H 0.351374 0.413923 0.391442 0.244 Uiso 1 1 calc GR . . . . H36E H 0.385476 0.492041 0.385655 0.244 Uiso 1 1 calc GR . . . . H36F H 0.309586 0.464961 0.371516 0.244 Uiso 1 1 calc GR . . . . C1B C 0.5772(11) 0.7150(15) 0.3289(4) 0.196(11) Uani 1 1 d . U . . . H1B H 0.629363 0.726895 0.332209 0.235 Uiso 1 1 calc R . . . . C1 C 0.3126(14) 0.7696(11) 0.4565(4) 0.171(5) Uani 1 1 d . U . . . H1 H 0.323659 0.741836 0.442011 0.205 Uiso 1 1 calc R . . . . C38 C 0.2768(19) 0.7002(14) 0.3863(6) 0.246(15) Uani 1 1 d . U . . . H38D H 0.317382 0.732452 0.380292 0.369 Uiso 1 1 calc R . . . . H38E H 0.236213 0.696482 0.373656 0.369 Uiso 1 1 calc R . . . . H38F H 0.255084 0.719302 0.401898 0.369 Uiso 1 1 calc R . . . . C30B C 1.0806(10) 0.7390(11) 0.2556(5) 0.188(10) Uani 1 1 d . U . . . H30G H 1.066909 0.761344 0.271573 0.282 Uiso 1 1 calc GR . . . . H30H H 1.116174 0.770334 0.246435 0.282 Uiso 1 1 calc GR . . . . H30I H 1.105335 0.692517 0.258677 0.282 Uiso 1 1 calc GR . . . . C30C C 0.4987(11) 0.5240(15) 0.3487(4) 0.181(9) Uani 1 1 d . U . . . H30J H 0.444566 0.535329 0.345384 0.272 Uiso 1 1 calc GR . . . . H30K H 0.527665 0.568740 0.351045 0.272 Uiso 1 1 calc GR . . . . H30L H 0.502551 0.494648 0.363865 0.272 Uiso 1 1 calc GR . . . . C1A C 0.4414(7) 0.3299(8) 0.4230(2) 0.099(4) Uani 1 1 d . U . . . H1A H 0.461746 0.376872 0.420974 0.118 Uiso 1 1 calc R . . . . C1C C 1.0292(15) 0.5913(11) 0.3062(4) 0.171(5) Uani 1 1 d . U . . . H1C H 0.993203 0.597613 0.319404 0.205 Uiso 1 1 calc R . . . . O8A O 0.4859(3) 0.6172(3) 0.53075(11) 0.0551(14) Uani 1 1 d . U . . . C9 C 0.1153(8) 0.6691(6) 0.5837(2) 0.090(3) Uani 1 1 d . U . . . H9 H 0.063615 0.692279 0.585246 0.108 Uiso 1 1 calc R . . . . C20B C 0.7567(8) 0.7466(6) 0.1904(2) 0.087(3) Uani 1 1 d . U . . . C10 C 0.1763(8) 0.7248(7) 0.5930(3) 0.109(4) Uani 1 1 d . U . . . H10E H 0.226718 0.701451 0.594231 0.163 Uiso 1 1 calc GR . . . . H10F H 0.161096 0.743166 0.609439 0.163 Uiso 1 1 calc GR . . . . H10G H 0.179295 0.764690 0.581027 0.163 Uiso 1 1 calc GR . . . . H10A H 0.463429 0.483469 0.460740 0.163 Uiso 1 1 d R . . . . H10 H 0.236508 0.596380 0.436289 0.163 Uiso 1 1 d R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Na1A 0.0236(12) 0.0155(11) 0.0104(11) 0.0038(10) -0.0016(9) -0.0081(9) Na1 0.0317(13) 0.0270(13) 0.0170(13) 0.0114(11) -0.0083(10) -0.0140(11) Na1B 0.0356(14) 0.0299(13) 0.0189(13) 0.0056(11) 0.0000(11) -0.0053(11) Na1C 0.0484(15) 0.0438(15) 0.0092(12) 0.0144(12) -0.0044(11) -0.0180(13) Cl1A 0.0654(15) 0.134(3) 0.0611(16) -0.0134(16) 0.0028(12) 0.0028(16) Cl1 0.094(2) 0.132(3) 0.156(4) 0.041(3) 0.005(2) -0.027(2) Cl1B 0.197(5) 0.227(6) 0.088(3) -0.068(3) 0.006(3) 0.034(4) O7A 0.078(4) 0.070(4) 0.047(4) -0.003(3) 0.005(3) -0.002(3) O6A 0.075(4) 0.052(4) 0.064(4) 0.007(3) -0.007(3) 0.007(3) O9A 0.065(3) 0.046(3) 0.048(3) 0.006(3) -0.006(3) -0.005(3) O6 0.073(4) 0.068(4) 0.066(4) -0.013(4) -0.006(3) -0.001(3) O4A 0.078(4) 0.051(3) 0.062(4) 0.003(3) 0.013(3) 0.003(3) O5A 0.072(4) 0.050(3) 0.054(4) 0.005(3) 0.005(3) 0.005(3) O4 0.085(4) 0.049(3) 0.064(4) -0.001(3) -0.014(3) 0.000(3) Cl1C 0.264(7) 0.117(3) 0.345(10) 0.056(5) -0.187(8) -0.042(4) O10A 0.076(4) 0.050(3) 0.051(3) 0.006(3) 0.004(3) -0.005(3) O5 0.093(4) 0.042(3) 0.067(4) -0.006(3) -0.022(3) 0.010(3) O7 0.104(5) 0.064(4) 0.054(4) 0.015(3) -0.016(3) -0.024(4) O3A 0.110(6) 0.056(4) 0.077(5) -0.013(4) -0.019(4) 0.005(4) O1A 0.088(5) 0.078(4) 0.053(4) 0.007(3) -0.008(3) -0.033(4) O4B 0.073(4) 0.073(4) 0.059(4) 0.002(3) 0.004(3) 0.000(3) O1C 0.092(5) 0.078(5) 0.082(5) 0.004(4) 0.010(4) 0.001(4) O6B 0.084(4) 0.078(5) 0.057(4) 0.020(3) -0.001(3) 0.012(4) O8 0.062(4) 0.115(6) 0.047(4) -0.001(4) -0.004(3) -0.013(4) O9C 0.090(5) 0.087(4) 0.054(4) 0.007(4) 0.012(3) -0.015(4) O5B 0.080(4) 0.089(5) 0.061(4) -0.007(4) -0.006(3) 0.014(4) O4C 0.094(5) 0.100(5) 0.064(4) 0.018(4) 0.016(4) 0.018(4) O5C 0.113(6) 0.091(5) 0.067(5) 0.015(4) 0.005(4) 0.036(4) O10B 0.089(5) 0.114(6) 0.060(4) 0.004(4) -0.021(4) -0.014(4) O7B 0.113(6) 0.075(5) 0.068(5) 0.011(4) 0.019(4) 0.019(4) O1 0.070(4) 0.081(5) 0.102(6) 0.019(4) 0.016(4) -0.007(4) O10C 0.086(5) 0.106(6) 0.063(4) -0.003(4) -0.012(4) -0.019(4) O3B 0.077(5) 0.113(6) 0.087(5) -0.007(5) 0.005(4) -0.011(4) O9B 0.101(5) 0.073(4) 0.087(5) 0.012(4) -0.019(4) -0.022(4) O6C 0.119(6) 0.105(6) 0.072(5) 0.004(4) -0.010(5) 0.022(5) O1B 0.087(5) 0.115(6) 0.056(4) -0.007(4) 0.003(4) -0.029(5) O9 0.079(5) 0.163(8) 0.073(5) 0.030(5) -0.012(4) -0.042(5) O8B 0.106(5) 0.067(4) 0.094(5) 0.012(4) 0.013(4) -0.009(4) O8C 0.117(6) 0.106(5) 0.061(4) 0.018(4) -0.011(4) -0.041(5) O7C 0.112(6) 0.098(6) 0.080(5) 0.023(4) -0.018(4) -0.032(5) O2A 0.082(5) 0.128(6) 0.078(5) -0.024(5) 0.003(4) 0.012(5) C17A 0.063(5) 0.050(5) 0.046(5) 0.003(4) 0.003(4) 0.012(4) C9A 0.064(5) 0.041(5) 0.079(6) 0.004(4) 0.007(4) -0.006(4) C20A 0.062(5) 0.063(5) 0.042(5) -0.004(4) -0.003(4) 0.007(4) C27A 0.071(6) 0.076(6) 0.064(6) -0.008(5) -0.001(5) -0.020(5) O2B 0.107(5) 0.108(6) 0.089(5) -0.018(5) 0.023(5) -0.016(5) C31A 0.059(5) 0.047(5) 0.061(5) -0.006(4) 0.002(4) -0.011(4) C4A 0.047(5) 0.056(5) 0.056(5) 0.000(4) 0.003(4) 0.006(4) C20 0.073(6) 0.052(5) 0.047(5) 0.004(4) -0.013(4) -0.010(4) C14A 0.054(5) 0.060(5) 0.059(5) 0.011(4) 0.003(4) 0.008(4) C18 0.082(6) 0.052(5) 0.054(5) 0.003(4) -0.001(4) 0.000(5) C28A 0.057(5) 0.054(5) 0.058(5) 0.004(4) -0.005(4) -0.018(4) C12A 0.064(5) 0.062(5) 0.053(5) 0.023(4) 0.005(4) 0.010(4) O3C 0.107(6) 0.100(6) 0.170(9) 0.004(6) 0.062(6) 0.011(5) C17 0.074(5) 0.051(5) 0.057(5) -0.002(4) 0.001(4) -0.001(4) C18A 0.072(5) 0.051(5) 0.044(5) 0.002(4) -0.003(4) 0.004(4) C5A 0.065(6) 0.066(5) 0.070(6) -0.021(5) -0.007(5) 0.006(5) C24A 0.051(5) 0.070(5) 0.048(5) -0.004(4) -0.002(4) -0.005(4) C6A 0.063(5) 0.049(5) 0.052(5) 0.007(4) 0.002(4) 0.006(4) C8A 0.056(5) 0.040(4) 0.069(6) 0.003(4) 0.004(4) 0.003(4) O10 0.123(7) 0.182(9) 0.078(5) 0.026(6) 0.011(5) -0.049(7) C34A 0.067(5) 0.046(4) 0.044(5) 0.010(4) -0.001(4) -0.014(4) C6B 0.077(6) 0.068(6) 0.045(5) 0.007(4) -0.008(4) 0.001(5) C25 0.068(5) 0.076(6) 0.063(6) -0.019(5) -0.002(4) 0.006(5) C11A 0.065(6) 0.056(5) 0.084(7) 0.009(5) 0.006(5) 0.001(4) C35A 0.068(5) 0.066(5) 0.043(5) 0.007(4) 0.000(4) -0.012(4) C21 0.077(6) 0.051(5) 0.055(5) -0.001(4) 0.007(4) -0.002(4) C21A 0.061(5) 0.073(5) 0.041(5) 0.001(4) 0.000(4) -0.004(4) C33A 0.066(5) 0.057(5) 0.061(5) 0.009(4) 0.010(4) -0.004(4) C4B 0.070(5) 0.095(7) 0.054(6) -0.008(5) -0.002(4) 0.001(5) O3 0.094(6) 0.056(5) 0.221(10) -0.029(6) -0.007(7) 0.016(4) C15A 0.071(6) 0.054(5) 0.050(5) 0.002(4) 0.002(4) 0.013(4) C14 0.089(6) 0.062(5) 0.053(5) -0.002(4) -0.008(5) 0.025(5) C36A 0.094(7) 0.048(5) 0.057(6) 0.013(4) -0.007(5) -0.010(5) C22A 0.073(6) 0.053(5) 0.048(5) 0.000(4) -0.003(4) 0.007(4) C24 0.061(5) 0.088(7) 0.050(5) -0.004(4) -0.005(4) -0.014(5) C3 0.063(6) 0.066(6) 0.112(8) 0.017(5) -0.015(6) -0.004(5) C7A 0.053(5) 0.056(5) 0.055(5) -0.002(4) 0.002(4) -0.004(4) C37A 0.101(8) 0.065(6) 0.059(5) 0.000(5) 0.019(5) -0.011(5) C2A 0.049(5) 0.144(8) 0.030(5) -0.006(5) -0.006(4) 0.004(6) C6 0.065(6) 0.053(5) 0.085(6) -0.009(5) -0.022(5) 0.012(4) C15 0.100(7) 0.058(5) 0.047(5) -0.001(4) -0.005(5) 0.005(5) C16A 0.084(7) 0.078(7) 0.068(6) 0.006(5) 0.017(5) 0.024(6) C12 0.117(8) 0.067(6) 0.056(5) -0.005(5) -0.024(5) 0.033(5) O2 0.081(6) 0.077(6) 0.256(11) 0.040(6) -0.016(7) 0.002(5) C28 0.054(5) 0.138(8) 0.045(6) -0.013(5) -0.011(4) 0.000(5) C13A 0.067(6) 0.071(6) 0.063(6) 0.019(5) 0.017(5) 0.018(5) C3A 0.055(5) 0.083(5) 0.052(5) 0.008(5) -0.006(4) -0.013(5) C25A 0.076(6) 0.088(7) 0.063(6) -0.006(5) 0.013(5) -0.023(5) C32A 0.055(5) 0.057(5) 0.060(5) 0.004(4) 0.000(4) -0.004(4) C22 0.059(5) 0.055(5) 0.057(6) -0.003(4) -0.001(4) -0.004(4) C2 0.050(6) 0.075(7) 0.199(12) 0.051(7) -0.030(7) -0.020(6) O2C 0.104(6) 0.110(7) 0.159(8) 0.014(7) 0.024(6) 0.008(5) C4 0.047(5) 0.056(5) 0.123(7) -0.009(5) -0.011(5) 0.002(4) C20C 0.106(7) 0.067(7) 0.086(7) 0.018(6) -0.017(6) -0.017(6) C29A 0.071(6) 0.049(5) 0.073(6) -0.013(4) 0.012(5) -0.007(4) C8 0.083(6) 0.055(5) 0.078(6) -0.012(5) -0.017(5) 0.016(5) C2C 0.076(6) 0.057(6) 0.124(8) 0.011(6) 0.011(5) -0.002(5) C26 0.069(5) 0.082(7) 0.058(6) -0.007(5) -0.012(5) -0.006(5) C10A 0.075(6) 0.057(6) 0.080(7) 0.007(5) -0.002(5) -0.003(5) C19 0.065(5) 0.077(6) 0.083(7) 0.004(6) -0.010(5) -0.004(5) C34B 0.101(7) 0.117(8) 0.060(6) 0.002(6) -0.019(5) -0.033(6) C22B 0.063(6) 0.069(6) 0.088(7) 0.021(5) 0.011(5) 0.011(5) C19A 0.088(7) 0.081(7) 0.070(7) 0.029(6) -0.025(6) 0.001(6) C8B 0.078(7) 0.089(7) 0.074(7) -0.014(5) -0.016(5) -0.002(5) C5C 0.094(7) 0.069(7) 0.131(9) 0.025(7) 0.037(6) 0.022(6) C3C 0.086(6) 0.076(7) 0.078(7) 0.007(6) 0.011(5) -0.005(6) C5B 0.074(6) 0.091(7) 0.063(6) 0.006(5) 0.004(5) 0.005(5) C3B 0.085(6) 0.081(7) 0.057(6) 0.001(5) 0.008(5) -0.024(5) C38A 0.097(7) 0.071(6) 0.058(6) -0.001(5) 0.004(5) -0.002(5) C8C 0.132(9) 0.081(7) 0.085(7) 0.025(6) 0.029(7) 0.038(6) C31B 0.100(8) 0.072(7) 0.105(8) 0.005(6) -0.007(6) -0.022(5) C6C 0.097(6) 0.069(6) 0.066(6) 0.026(5) 0.020(5) 0.029(6) C27 0.061(6) 0.142(11) 0.064(6) -0.024(7) -0.008(5) 0.003(6) C17C 0.118(9) 0.094(7) 0.070(6) -0.005(6) -0.021(6) 0.012(6) C30A 0.101(8) 0.049(5) 0.086(8) 0.008(5) 0.018(6) -0.001(5) C7 0.081(6) 0.077(7) 0.095(7) -0.025(6) -0.038(6) 0.029(6) C11 0.121(8) 0.078(6) 0.074(7) -0.016(5) -0.040(6) 0.041(6) C21C 0.107(7) 0.084(8) 0.086(7) 0.012(6) -0.012(6) -0.025(6) C4C 0.095(6) 0.071(7) 0.089(7) 0.001(6) 0.023(5) 0.009(6) C12B 0.096(7) 0.109(9) 0.066(7) -0.030(6) -0.006(5) 0.017(6) C23 0.057(6) 0.073(7) 0.118(9) 0.021(6) -0.006(6) -0.008(5) C28C 0.100(8) 0.145(9) 0.050(6) 0.024(6) -0.002(5) -0.050(6) C17B 0.092(7) 0.077(6) 0.063(6) 0.004(5) -0.005(5) 0.024(5) C14B 0.082(7) 0.084(7) 0.064(6) -0.003(5) -0.008(5) 0.017(5) C35C 0.086(7) 0.115(9) 0.074(7) -0.022(6) 0.004(5) -0.020(6) C7B 0.110(8) 0.088(7) 0.064(6) -0.006(6) -0.024(6) -0.001(6) C34C 0.102(7) 0.144(9) 0.047(6) -0.005(6) -0.005(5) -0.026(6) C16B 0.123(10) 0.097(8) 0.069(7) -0.009(6) 0.000(6) 0.027(7) C13B 0.116(9) 0.127(11) 0.077(8) -0.035(7) -0.019(7) 0.020(8) C35B 0.107(8) 0.107(8) 0.076(7) 0.014(7) -0.036(6) -0.023(6) C16 0.111(9) 0.070(6) 0.054(6) 0.014(5) 0.014(6) 0.008(6) C32B 0.092(7) 0.068(6) 0.080(7) -0.004(6) 0.006(6) -0.023(5) C5 0.055(7) 0.048(6) 0.209(11) 0.002(6) -0.008(8) 0.010(5) C22C 0.097(7) 0.103(9) 0.086(8) -0.001(7) -0.016(6) -0.044(7) C2B 0.120(7) 0.079(7) 0.048(6) -0.003(5) 0.013(5) -0.013(6) C15C 0.135(9) 0.101(9) 0.065(6) -0.003(6) -0.026(6) 0.007(7) C14C 0.134(8) 0.085(8) 0.068(7) -0.007(6) 0.005(6) 0.036(6) C25B 0.130(9) 0.063(7) 0.107(8) 0.015(6) 0.042(7) -0.001(6) C15B 0.106(8) 0.100(7) 0.052(6) -0.001(5) -0.003(5) 0.026(6) C29 0.060(6) 0.136(9) 0.057(6) -0.009(6) -0.007(5) 0.007(6) C23A 0.115(9) 0.134(11) 0.058(6) -0.026(7) -0.005(6) 0.060(9) C31C 0.097(7) 0.125(9) 0.051(6) 0.013(6) 0.004(5) -0.040(6) C24C 0.113(9) 0.099(7) 0.083(7) 0.022(6) -0.016(6) -0.042(7) C28B 0.121(8) 0.060(6) 0.102(7) 0.005(6) 0.005(6) -0.020(5) C18B 0.094(7) 0.103(8) 0.065(7) 0.025(5) 0.011(5) 0.033(5) C13 0.125(8) 0.075(7) 0.052(6) -0.014(5) -0.007(6) 0.027(6) C21B 0.123(8) 0.058(6) 0.081(7) 0.008(5) 0.022(6) 0.011(5) C23B 0.124(10) 0.083(8) 0.107(9) 0.014(7) 0.042(8) 0.032(8) C32C 0.123(8) 0.111(9) 0.065(7) 0.046(7) -0.014(7) -0.041(7) C18C 0.109(9) 0.111(8) 0.097(7) 0.000(7) -0.023(7) -0.009(7) C7C 0.109(9) 0.104(7) 0.082(7) 0.005(7) 0.034(6) 0.054(7) C31 0.056(6) 0.145(9) 0.053(6) 0.015(6) -0.010(4) 0.010(5) C33B 0.111(9) 0.083(7) 0.079(7) -0.006(6) -0.013(6) -0.017(6) C9B 0.072(7) 0.123(10) 0.091(8) -0.026(7) -0.017(5) -0.004(6) C9C 0.186(12) 0.095(8) 0.084(8) 0.011(7) 0.056(8) 0.060(8) C34 0.136(11) 0.180(12) 0.075(8) 0.045(9) 0.020(7) -0.022(8) C25C 0.125(10) 0.137(9) 0.098(9) 0.035(7) -0.016(7) -0.062(9) C32 0.088(7) 0.157(10) 0.062(7) 0.001(7) -0.019(6) 0.027(7) C26A 0.101(8) 0.129(10) 0.062(7) 0.003(7) -0.020(6) -0.044(8) C13C 0.143(12) 0.133(10) 0.080(8) -0.023(8) -0.006(8) 0.038(10) C24B 0.126(8) 0.055(6) 0.086(7) 0.018(5) 0.023(6) -0.002(6) C33C 0.112(9) 0.179(12) 0.054(7) 0.020(8) -0.021(6) -0.029(9) C27B 0.133(10) 0.061(6) 0.115(8) -0.008(6) 0.037(7) -0.020(7) C12C 0.202(15) 0.145(12) 0.066(7) 0.007(9) 0.015(9) 0.066(10) C23C 0.111(10) 0.114(10) 0.145(13) 0.016(9) -0.028(9) -0.064(9) C11C 0.230(15) 0.133(11) 0.059(8) 0.023(8) 0.036(8) 0.079(10) C36C 0.159(13) 0.121(11) 0.099(9) -0.030(8) 0.039(9) -0.030(10) C19B 0.097(9) 0.161(13) 0.112(11) 0.074(10) 0.022(7) 0.045(9) C35 0.099(9) 0.174(12) 0.113(10) 0.045(10) 0.001(7) -0.038(7) C33 0.152(12) 0.176(14) 0.079(9) 0.039(9) 0.000(8) 0.018(10) C11B 0.088(7) 0.115(9) 0.082(7) -0.032(6) -0.022(6) -0.001(6) C19C 0.127(11) 0.097(8) 0.166(15) -0.009(9) 0.038(11) -0.012(9) C10B 0.091(9) 0.200(16) 0.105(10) -0.024(10) 0.000(7) -0.065(10) C37B 0.133(11) 0.164(14) 0.071(7) -0.007(8) -0.008(7) -0.035(9) C26B 0.143(12) 0.095(9) 0.133(12) 0.046(9) 0.032(10) 0.012(9) C27C 0.132(11) 0.147(10) 0.081(8) 0.039(7) -0.005(7) -0.067(9) C29C 0.100(8) 0.149(11) 0.095(9) 0.031(8) 0.007(7) -0.035(7) C30 0.084(8) 0.205(16) 0.071(8) -0.047(9) -0.013(6) 0.043(9) C10C 0.208(15) 0.096(9) 0.128(12) 0.027(9) 0.101(11) 0.060(9) C29B 0.089(8) 0.079(7) 0.172(14) -0.015(8) 0.013(8) -0.015(6) C36B 0.121(10) 0.155(13) 0.136(12) 0.024(11) -0.066(10) -0.045(10) C37C 0.093(8) 0.204(16) 0.130(13) -0.077(12) -0.001(8) -0.009(9) C26C 0.173(14) 0.126(9) 0.088(9) 0.026(8) -0.017(9) -0.085(10) C37 0.177(15) 0.207(16) 0.140(15) 0.085(15) 0.064(12) -0.011(12) C38B 0.211(19) 0.185(18) 0.111(13) 0.042(13) 0.062(13) 0.020(14) C16C 0.139(11) 0.158(14) 0.126(12) -0.076(11) -0.058(10) 0.050(10) C38C 0.183(15) 0.25(2) 0.140(15) -0.104(17) -0.039(13) 0.078(16) C36 0.118(11) 0.25(2) 0.124(13) 0.060(13) 0.048(9) -0.027(12) C1B 0.120(12) 0.33(3) 0.137(14) -0.134(17) 0.020(11) -0.038(16) C1 0.210(12) 0.141(10) 0.161(9) 0.023(8) -0.051(9) -0.062(10) C38 0.27(3) 0.166(16) 0.30(4) 0.00(2) 0.12(3) 0.001(19) C30B 0.103(11) 0.139(14) 0.32(3) -0.049(18) -0.035(13) -0.002(11) C30C 0.115(13) 0.26(2) 0.165(16) -0.024(16) 0.047(12) -0.023(14) C1A 0.097(8) 0.118(9) 0.081(8) -0.008(7) 0.004(6) -0.011(7) C1C 0.210(12) 0.141(10) 0.161(9) 0.023(8) -0.051(9) -0.062(10) O8A 0.065(4) 0.052(3) 0.048(3) 0.000(3) 0.001(3) -0.008(3) C9 0.126(9) 0.064(6) 0.079(7) -0.036(5) -0.034(6) 0.039(6) C20B 0.114(7) 0.069(7) 0.077(7) 0.020(5) 0.017(6) 0.030(5) C10 0.104(9) 0.099(8) 0.124(11) -0.043(8) -0.032(8) 0.025(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 Cl1A C1A 1.746(14) . ? Cl1 C1 1.76(2) . ? Cl1B C1B 1.812(18) . ? O7A C20A 1.231(10) . ? O6A C17A 1.444(10) . ? O9A C31A 1.468(11) . ? O9A C35A 1.468(11) . ? O6 C17 1.444(12) . ? O4A C6A 1.224(11) . ? O5A C14A 1.413(10) . ? O5A C8A 1.410(11) . ? O4 C6 1.270(11) . ? Cl1C C1C 1.73(2) . ? O10A C34A 1.445(6) . ? O5 C14 1.457(12) . ? O5 C8 1.417(12) . ? O7 C20 1.197(10) . ? O3A C5A 1.208(13) . ? O1A C3A 1.258(12) . ? O4B C6B 1.235(12) . ? O1C C3C 1.195(13) . ? O6B C17B 1.462(12) . ? O8 C24 1.433(12) . ? O8 C28 1.479(12) . ? O9C C35C 1.473(14) . ? O9C C31C 1.428(13) . ? O5B C8B 1.400(14) . ? O5B C14B 1.476(12) . ? O4C C6C 1.240(13) . ? O5C C8C 1.384(16) . ? O5C C14C 1.436(16) . ? O10B C34B 1.434(6) . ? O7B C20B 1.235(13) . ? O1 C3 1.254(14) . ? O10C C34C 1.441(7) . ? O3B C5B 1.183(13) . ? O9B C31B 1.448(14) . ? O9B C35B 1.470(15) . ? O6C C17C 1.371(15) . ? O1B C3B 1.233(13) . ? O9 C31 1.437(13) . ? O9 C35 1.432(16) . ? O8B C28B 1.535(16) . ? O8B C24B 1.456(13) . ? O8C C28C 1.454(16) . ? O8C C24C 1.416(16) . ? O7C C20C 1.183(14) . ? O2A C5A 1.391(13) . ? O2A C2A 1.432(15) . ? C17A C18A 1.482(13) . ? C17A C15A 1.541(13) . ? C9A C8A 1.512(12) . ? C9A C11A 1.537(14) . ? C9A C10A 1.529(14) . ? C20A C18A 1.516(13) . ? C20A C21A 1.485(14) . ? C27A C28A 1.509(13) . ? C27A C25A 1.585(14) . ? O2B C5B 1.460(14) . ? O2B C2B 1.459(15) . ? C31A C28A 1.486(13) . ? C31A C32A 1.498(13) . ? C4A C5A 1.446(14) . ? C4A C6A 1.467(13) . ? C4A C3A 1.374(13) . ? C20 C18 1.494(13) . ? C20 C21 1.528(13) . ? C14A C12A 1.533(13) . ? C14A C15A 1.539(13) . ? C18 C17 1.536(13) . ? C18 C19 1.550(14) . ? C28A C29A 1.559(13) . ? C28A O8A 1.468(10) . ? C12A C11A 1.531(14) . ? C12A C13A 1.513(13) . ? O3C C5C 1.251(15) . ? C17 C15 1.520(14) . ? C18A C19A 1.561(13) . ? C24A C21A 1.535(13) . ? C24A C25A 1.469(14) . ? C24A O8A 1.437(10) . ? C6A C7A 1.497(13) . ? C8A C7A 1.546(13) . ? O10 C34 1.452(7) . ? C34A C35A 1.508(13) . ? C34A C33A 1.537(13) . ? C34A C37A 1.499(13) . ? C6B C4B 1.438(15) . ? C6B C7B 1.480(15) . ? C25 C24 1.543(14) . ? C25 C26 1.533(14) . ? C25 C27 1.523(15) . ? C35A C36A 1.509(13) . ? C21 C24 1.512(13) . ? C21 C22 1.550(13) . ? C21A C22A 1.554(13) . ? C33A C32A 1.572(13) . ? C4B C5B 1.460(16) . ? C4B C3B 1.414(15) . ? O3 C5 1.235(19) . ? C15A C16A 1.568(13) . ? C14 C15 1.468(14) . ? C14 C12 1.506(14) . ? C22A C23A 1.554(14) . ? C3 C2 1.413(17) . ? C3 C4 1.415(17) . ? C37A C38A 1.548(15) . ? C2A C3A 1.500(15) . ? C2A C1A 1.233(15) . ? C6 C4 1.445(16) . ? C6 C7 1.476(16) . ? C15 C16 1.591(14) . ? C12 C11 1.554(17) . ? C12 C13 1.494(16) . ? O2 C2 1.52(2) . ? O2 C5 1.369(19) . ? C28 C27 1.564(14) . ? C28 C29 1.582(17) . ? C28 C31 1.468(17) . ? C25A C26A 1.513(16) . ? C22 C23 1.532(13) . ? C2 C1 1.14(2) . ? O2C C2C 1.335(15) . ? O2C C5C 1.476(18) . ? C4 C5 1.402(17) . ? C20C C21C 1.503(19) . ? C20C C18C 1.599(19) . ? C29A C30A 1.503(14) . ? C8 C7 1.564(16) . ? C8 C9 1.488(15) . ? C2C C3C 1.453(18) . ? C2C C1C 1.38(2) . ? C34B C35B 1.539(19) . ? C34B C33B 1.518(17) . ? C34B C37B 1.440(19) . ? C22B C21B 1.535(15) . ? C22B C23B 1.518(16) . ? C8B C7B 1.592(16) . ? C8B C9B 1.566(16) . ? C5C C4C 1.401(18) . ? C3C C4C 1.386(16) . ? C3B C2B 1.415(16) . ? C8C C7C 1.552(17) . ? C8C C9C 1.566(18) . ? C31B C32B 1.512(17) . ? C31B C28B 1.506(19) . ? C6C C4C 1.502(17) . ? C6C C7C 1.538(16) . ? C17C C15C 1.478(18) . ? C17C C18C 1.578(19) . ? C11 C9 1.488(17) . ? C21C C22C 1.547(18) . ? C21C C24C 1.490(17) . ? C12B C14B 1.500(16) . ? C12B C13B 1.493(17) . ? C12B C11B 1.570(18) . ? C28C C31C 1.508(16) . ? C28C C27C 1.550(17) . ? C28C C29C 1.49(2) . ? C17B C15B 1.516(17) . ? C17B C18B 1.516(16) . ? C14B C15B 1.514(17) . ? C35C C34C 1.515(19) . ? C35C C36C 1.481(17) . ? C34C C33C 1.59(2) . ? C34C C37C 1.519(19) . ? C16B C15B 1.528(16) . ? C35B C36B 1.538(18) . ? C32B C33B 1.490(16) . ? C22C C23C 1.528(17) . ? C2B C1B 1.226(19) . ? C15C C14C 1.472(19) . ? C15C C16C 1.475(19) . ? C14C C12C 1.598(18) . ? C25B C24B 1.517(18) . ? C25B C27B 1.58(2) . ? C25B C26B 1.525(18) . ? C29 C30 1.512(16) . ? C31C C32C 1.485(19) . ? C24C C25C 1.539(19) . ? C28B C27B 1.522(17) . ? C28B C29B 1.499(19) . ? C18B C19B 1.524(16) . ? C18B C20B 1.573(19) . ? C21B C24B 1.528(18) . ? C21B C20B 1.528(18) . ? C32C C33C 1.456(18) . ? C18C C19C 1.51(2) . ? C31 C32 1.494(18) . ? C9B C11B 1.504(17) . ? C9B C10B 1.547(19) . ? C9C C11C 1.62(3) . ? C9C C10C 1.55(2) . ? C34 C35 1.59(2) . ? C34 C33 1.52(2) . ? C34 C37 1.64(2) . ? C25C C27C 1.56(2) . ? C25C C26C 1.56(2) . ? C32 C33 1.62(2) . ? C13C C12C 1.57(2) . ? C12C C11C 1.45(3) . ? C35 C36 1.48(2) . ? C37B C38B 1.49(3) . ? C29C C30C 1.49(2) . ? C29B C30B 1.44(2) . ? C37C C38C 1.44(2) . ? C37 C38 1.67(3) . ? C9 C10 1.562(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 C31A O9A C35A 115.3(6) . . ? C8A O5A C14A 116.2(7) . . ? C8 O5 C14 116.5(7) . . ? C24 O8 C28 110.7(7) . . ? C31C O9C C35C 116.4(8) . . ? C8B O5B C14B 115.4(8) . . ? C8C O5C C14C 116.6(10) . . ? C31B O9B C35B 113.7(9) . . ? C31 O9 C35 116.5(9) . . ? C24B O8B C28B 108.1(8) . . ? C24C O8C C28C 111.1(9) . . ? C5A O2A C2A 107.9(8) . . ? O6A C17A C18A 105.1(7) . . ? O6A C17A C15A 109.0(7) . . ? C18A C17A C15A 115.5(7) . . ? C8A C9A C11A 110.8(7) . . ? C8A C9A C10A 112.8(8) . . ? C10A C9A C11A 111.5(8) . . ? O7A C20A C18A 119.1(8) . . ? O7A C20A C21A 121.1(8) . . ? C21A C20A C18A 119.9(8) . . ? C28A C27A C25A 103.3(8) . . ? C2B O2B C5B 105.7(8) . . ? O9A C31A C28A 105.4(7) . . ? O9A C31A C32A 109.1(7) . . ? C28A C31A C32A 115.8(8) . . ? C5A C4A C6A 125.4(9) . . ? C3A C4A C5A 109.7(9) . . ? C3A C4A C6A 124.8(8) . . ? O7 C20 C18 121.5(8) . . ? O7 C20 C21 121.2(8) . . ? C18 C20 C21 117.2(8) . . ? O5A C14A C12A 110.9(7) . . ? O5A C14A C15A 106.2(7) . . ? C12A C14A C15A 116.7(8) . . ? C20 C18 C17 107.9(8) . . ? C20 C18 C19 109.9(8) . . ? C17 C18 C19 113.0(8) . . ? C27A C28A C29A 110.4(8) . . ? C31A C28A C27A 112.9(8) . . ? C31A C28A C29A 113.2(8) . . ? O8A C28A C27A 105.7(7) . . ? O8A C28A C31A 108.0(7) . . ? O8A C28A C29A 106.0(7) . . ? C14A C12A C11A 109.9(8) . . ? C13A C12A C14A 113.7(8) . . ? C13A C12A C11A 109.7(8) . . ? O6 C17 C18 104.0(7) . . ? O6 C17 C15 111.5(8) . . ? C15 C17 C18 115.2(8) . . ? C17A C18A C20A 110.0(7) . . ? C17A C18A C19A 111.2(7) . . ? C20A C18A C19A 107.7(8) . . ? O3A C5A O2A 116.7(9) . . ? O3A C5A C4A 134.2(10) . . ? O2A C5A C4A 108.9(10) . . ? C25A C24A C21A 117.1(8) . . ? O8A C24A C21A 107.8(7) . . ? O8A C24A C25A 107.1(8) . . ? O4A C6A C4A 119.5(8) . . ? O4A C6A C7A 122.0(8) . . ? C4A C6A C7A 118.3(8) . . ? O5A C8A C9A 110.7(8) . . ? O5A C8A C7A 112.4(7) . . ? C9A C8A C7A 112.9(7) . . ? O10A C34A C35A 109.7(7) . . ? O10A C34A C33A 104.2(6) . . ? O10A C34A C37A 109.9(7) . . ? C35A C34A C33A 110.2(7) . . ? C37A C34A C35A 110.7(7) . . ? C37A C34A C33A 112.0(8) . . ? O4B C6B C4B 119.8(9) . . ? O4B C6B C7B 121.3(10) . . ? C4B C6B C7B 118.9(10) . . ? C26 C25 C24 112.6(8) . . ? C27 C25 C24 101.2(8) . . ? C27 C25 C26 116.1(9) . . ? C12A C11A C9A 110.6(8) . . ? O9A C35A C34A 109.8(7) . . ? O9A C35A C36A 109.2(7) . . ? C36A C35A C34A 115.5(7) . . ? C20 C21 C22 111.9(7) . . ? C24 C21 C20 111.7(8) . . ? C24 C21 C22 111.8(8) . . ? C20A C21A C24A 113.2(8) . . ? C20A C21A C22A 112.0(8) . . ? C24A C21A C22A 112.5(8) . . ? C34A C33A C32A 110.2(7) . . ? C6B C4B C5B 126.0(10) . . ? C3B C4B C6B 125.7(10) . . ? C3B C4B C5B 108.3(10) . . ? C17A C15A C14A 110.8(7) . . ? C17A C15A C16A 112.6(8) . . ? C14A C15A C16A 111.3(8) . . ? O5 C14 C15 105.4(7) . . ? O5 C14 C12 110.2(8) . . ? C15 C14 C12 119.4(10) . . ? C23A C22A C21A 113.7(8) . . ? O8 C24 C25 105.5(8) . . ? O8 C24 C21 109.7(7) . . ? C21 C24 C25 118.7(8) . . ? O1 C3 C2 119.1(13) . . ? O1 C3 C4 130.2(10) . . ? C2 C3 C4 110.7(13) . . ? C6A C7A C8A 114.1(7) . . ? C34A C37A C38A 115.7(9) . . ? O2A C2A C3A 107.2(8) . . ? C1A C2A O2A 113.5(12) . . ? C1A C2A C3A 139.3(14) . . ? O4 C6 C4 118.9(10) . . ? O4 C6 C7 122.0(10) . . ? C4 C6 C7 119.1(10) . . ? C17 C15 C16 110.5(8) . . ? C14 C15 C17 112.7(9) . . ? C14 C15 C16 111.5(8) . . ? C14 C12 C11 110.0(10) . . ? C13 C12 C14 113.0(9) . . ? C13 C12 C11 109.3(9) . . ? C5 O2 C2 107.3(11) . . ? O8 C28 C27 103.9(7) . . ? O8 C28 C29 105.3(8) . . ? C27 C28 C29 109.4(10) . . ? C31 C28 O8 109.3(10) . . ? C31 C28 C27 113.4(9) . . ? C31 C28 C29 114.7(8) . . ? O1A C3A C4A 132.0(10) . . ? O1A C3A C2A 121.7(9) . . ? C4A C3A C2A 106.2(9) . . ? C24A C25A C27A 99.7(8) . . ? C24A C25A C26A 115.3(10) . . ? C26A C25A C27A 112.2(8) . . ? C31A C32A C33A 109.4(8) . . ? C23 C22 C21 112.1(8) . . ? C3 C2 O2 103.8(13) . . ? C1 C2 C3 155(2) . . ? C1 C2 O2 101.2(16) . . ? C2C O2C C5C 107.2(10) . . ? C3 C4 C6 125.6(10) . . ? C5 C4 C3 107.1(12) . . ? C5 C4 C6 126.9(13) . . ? O7C C20C C21C 123.8(12) . . ? O7C C20C C18C 120.0(12) . . ? C21C C20C C18C 116.2(11) . . ? C30A C29A C28A 115.3(8) . . ? O5 C8 C7 112.5(8) . . ? O5 C8 C9 110.1(10) . . ? C9 C8 C7 115.1(9) . . ? O2C C2C C3C 111.3(12) . . ? O2C C2C C1C 114.6(15) . . ? C1C C2C C3C 134.1(16) . . ? O10B C34B C35B 105.5(9) . . ? O10B C34B C33B 104.1(9) . . ? O10B C34B C37B 111.5(10) . . ? C33B C34B C35B 108.7(10) . . ? C37B C34B C35B 111.1(12) . . ? C37B C34B C33B 115.3(12) . . ? C23B C22B C21B 114.1(9) . . ? O5B C8B C7B 110.5(9) . . ? O5B C8B C9B 109.6(9) . . ? C9B C8B C7B 113.8(10) . . ? O3C C5C O2C 118.9(12) . . ? O3C C5C C4C 135.8(16) . . ? C4C C5C O2C 105.2(12) . . ? O1C C3C C2C 123.0(12) . . ? O1C C3C C4C 132.4(12) . . ? C4C C3C C2C 104.5(11) . . ? O3B C5B O2B 117.4(10) . . ? O3B C5B C4B 135.1(11) . . ? O2B C5B C4B 107.5(10) . . ? O1B C3B C4B 129.4(11) . . ? O1B C3B C2B 121.4(10) . . ? C2B C3B C4B 108.7(10) . . ? O5C C8C C7C 115.1(11) . . ? O5C C8C C9C 112.2(13) . . ? C7C C8C C9C 109.8(10) . . ? O9B C31B C32B 109.0(10) . . ? O9B C31B C28B 105.4(9) . . ? C28B C31B C32B 118.7(11) . . ? O4C C6C C4C 118.9(10) . . ? O4C C6C C7C 120.5(12) . . ? C4C C6C C7C 120.4(11) . . ? C25 C27 C28 104.6(8) . . ? O6C C17C C15C 114.5(11) . . ? O6C C17C C18C 105.8(11) . . ? C15C C17C C18C 114.6(11) . . ? C6 C7 C8 113.3(8) . . ? C9 C11 C12 111.8(9) . . ? C20C C21C C22C 114.1(10) . . ? C24C C21C C20C 109.0(11) . . ? C24C C21C C22C 113.1(12) . . ? C5C C4C C6C 125.0(12) . . ? C3C C4C C5C 111.3(13) . . ? C3C C4C C6C 123.6(11) . . ? C14B C12B C11B 107.6(9) . . ? C13B C12B C14B 115.7(11) . . ? C13B C12B C11B 110.7(11) . . ? O8C C28C C31C 107.0(10) . . ? O8C C28C C27C 106.7(12) . . ? O8C C28C C29C 108.4(10) . . ? C31C C28C C27C 109.9(10) . . ? C29C C28C C31C 112.2(13) . . ? C29C C28C C27C 112.4(12) . . ? O6B C17B C15B 111.0(9) . . ? O6B C17B C18B 106.4(9) . . ? C15B C17B C18B 113.9(9) . . ? O5B C14B C12B 109.4(9) . . ? O5B C14B C15B 104.7(8) . . ? C12B C14B C15B 114.8(9) . . ? O9C C35C C34C 106.9(10) . . ? O9C C35C C36C 108.6(10) . . ? C36C C35C C34C 114.7(11) . . ? C6B C7B C8B 115.0(10) . . ? O10C C34C C35C 109.9(9) . . ? O10C C34C C33C 102.6(11) . . ? O10C C34C C37C 112.1(10) . . ? C35C C34C C33C 112.7(10) . . ? C37C C34C C35C 102.1(12) . . ? C37C C34C C33C 117.5(12) . . ? O9B C35B C34B 112.9(9) . . ? O9B C35B C36B 109.9(12) . . ? C34B C35B C36B 114.2(12) . . ? C33B C32B C31B 112.1(11) . . ? O3 C5 O2 117.6(12) . . ? O3 C5 C4 131.5(16) . . ? O2 C5 C4 110.9(15) . . ? C23C C22C C21C 114.0(12) . . ? C3B C2B O2B 109.3(9) . . ? C1B C2B O2B 115.2(13) . . ? C1B C2B C3B 135.4(15) . . ? C14C C15C C17C 110.9(11) . . ? C16C C15C C17C 113.1(13) . . ? C16C C15C C14C 111.8(13) . . ? O5C C14C C15C 109.1(10) . . ? O5C C14C C12C 110.0(12) . . ? C15C C14C C12C 118.5(13) . . ? C24B C25B C27B 101.0(10) . . ? C24B C25B C26B 114.3(12) . . ? C26B C25B C27B 116.1(12) . . ? C17B C15B C14B 110.5(9) . . ? C17B C15B C16B 111.1(11) . . ? C14B C15B C16B 110.5(10) . . ? C30 C29 C28 114.4(10) . . ? O9C C31C C28C 106.1(9) . . ? O9C C31C C32C 108.1(9) . . ? C32C C31C C28C 118.4(12) . . ? O8C C24C C21C 110.4(10) . . ? O8C C24C C25C 105.5(13) . . ? C21C C24C C25C 115.9(11) . . ? C31B C28B O8B 104.0(10) . . ? C31B C28B C27B 115.0(10) . . ? C27B C28B O8B 105.3(10) . . ? C29B C28B O8B 106.5(9) . . ? C29B C28B C31B 111.3(12) . . ? C29B C28B C27B 113.6(11) . . ? C17B C18B C20B 107.0(9) . . ? C19B C18B C17B 112.3(10) . . ? C19B C18B C20B 107.3(11) . . ? C24B C21B C22B 112.7(11) . . ? C24B C21B C20B 109.2(10) . . ? C20B C21B C22B 113.9(9) . . ? C33C C32C C31C 114.4(13) . . ? C17C C18C C20C 107.3(10) . . ? C19C C18C C20C 106.5(12) . . ? C19C C18C C17C 118.6(13) . . ? C6C C7C C8C 108.8(10) . . ? O9 C31 C28 106.3(8) . . ? O9 C31 C32 108.2(11) . . ? C28 C31 C32 116.7(10) . . ? C32B C33B C34B 113.4(10) . . ? C11B C9B C8B 109.4(10) . . ? C11B C9B C10B 110.6(12) . . ? C10B C9B C8B 110.7(10) . . ? C8C C9C C11C 107.1(13) . . ? C10C C9C C8C 111.4(14) . . ? C10C C9C C11C 116.6(13) . . ? O10 C34 C35 112.7(12) . . ? O10 C34 C33 106.6(12) . . ? O10 C34 C37 113.0(13) . . ? C35 C34 C37 101.5(13) . . ? C33 C34 C35 107.6(14) . . ? C33 C34 C37 115.5(13) . . ? C24C C25C C27C 102.4(10) . . ? C24C C25C C26C 110.8(14) . . ? C26C C25C C27C 112.7(11) . . ? C31 C32 C33 109.7(11) . . ? O8B C24B C25B 106.5(11) . . ? O8B C24B C21B 106.7(8) . . ? C25B C24B C21B 116.9(11) . . ? C32C C33C C34C 108.2(10) . . ? C28B C27B C25B 103.8(10) . . ? C13C C12C C14C 107.4(12) . . ? C11C C12C C14C 109.9(15) . . ? C11C C12C C13C 109.8(15) . . ? C12C C11C C9C 112.5(13) . . ? O9 C35 C34 106.0(12) . . ? O9 C35 C36 114.0(16) . . ? C36 C35 C34 117.5(13) . . ? C34 C33 C32 109.0(11) . . ? C9B C11B C12B 110.1(11) . . ? C34B C37B C38B 118.0(15) . . ? C28C C27C C25C 103.0(10) . . ? C30C C29C C28C 118.1(15) . . ? C30B C29B C28B 116.2(13) . . ? C38C C37C C34C 109.5(16) . . ? C34 C37 C38 107.8(17) . . ? C2B C1B Cl1B 127.7(15) . . ? C2 C1 Cl1 144(2) . . ? C2A C1A Cl1A 131.0(13) . . ? C2C C1C Cl1C 122(2) . . ? C24A O8A C28A 108.6(6) . . ? C8 C9 C11 110.9(8) . . ? C8 C9 C10 110.8(12) . . ? C11 C9 C10 113.0(10) . . ? O7B C20B C18B 121.6(11) . . ? O7B C20B C21B 123.2(12) . . ? C21B C20B C18B 115.2(10) . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.099 0.116 0.078 201.6 40.2 ? 2 -0.231 0.094 0.269 341.6 84.3 ? 3 -0.099 0.616 0.422 201.6 40.2 ? 4 0.231 0.594 0.231 341.6 84.3 ? 5 0.219 0.046 0.424 183.9 38.3 ? 6 0.269 0.406 0.731 341.6 84.3 ? 7 0.281 0.954 0.924 183.9 38.2 ? 8 0.401 0.884 0.578 201.6 40.2 ? 9 0.599 0.384 0.922 201.6 40.2 ? 10 0.731 0.906 0.769 341.6 84.2 ? 11 0.719 0.454 0.576 183.9 38.3 ? 12 0.781 0.546 0.076 183.9 38.2 ? _olex2_submission_special_instructions 'No special instructions were received' # start Validation Reply Form _vrf_THETM01_20181203_shao_0m ; PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 RESPONSE: The long range order of crystal was the not good enough to give scattering out to more than 0.5113 sin(theta)/lambda. It is likely due to the disorder of solvent (acetonitrile), which do not affect the absolute structure determination. ; _vrf_PLAT241_20181203_shao_0m ; PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of C1 Check RESPONSE: Data quality low, and the structure has both rigid and flexible units. ; _vrf_PLAT340_20181203_shao_0m ; PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01749 Ang. RESPONSE: The data quality do not allow refinement of disorder due to displacement of the atoms. ; # end Validation Reply Form