#------------------------------------------------------------------------------ #$Date: 2016-03-26 11:46:54 +0000 (Sat, 26 Mar 2016) $ #$Revision: 180235 $ #$URL: svn://www.crystallography.net/cod/cif/7/11/21/7112198.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7112198 loop_ _publ_author_name 'Ludovico G. Tulli' 'Negar Moridi' 'Wenjie Wang' 'Kaisa Helttunen' 'Markus Neuburger' 'David Vaknin' 'Wolfgang Meier' 'Patrick Shahgaldian' _publ_section_title ; Polymorphism control of an active pharmaceutical ingredient beneath calixarene-based Langmuir monolayers ; _journal_name_full Chem.Commun. _journal_page_first 3938 _journal_paper_doi 10.1039/C4CC00928B _journal_volume 50 _journal_year 2014 _chemical_formula_moiety 'C80 H120 O12, 5(C5 H5 N)' _chemical_formula_sum 'C105 H145 N5 O12' _chemical_formula_weight 1669.26 _chemical_name_common ; 5,11,17,23-tetra-carboxy-25,26,27,28-tetradodecyloxycalix[4]arene ; _chemical_name_systematic ; ? ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _atom_sites_solution_secondary difmap _audit_creation_date 2013-11-22 _audit_creation_method ; Olex2 1.2 (compiled Apr 23 2013 17:59:47, GUI svn.r4466) ; _cell_angle_alpha 96.255(2) _cell_angle_beta 94.2284(19) _cell_angle_gamma 98.8577(19) _cell_formula_units_Z 2 _cell_length_a 12.0887(3) _cell_length_b 12.9462(3) _cell_length_c 32.3959(8) _cell_measurement_reflns_used 14879 _cell_measurement_temperature 120.01(10) _cell_measurement_theta_max 75.7860 _cell_measurement_theta_min 3.4910 _cell_volume 4958.6(2) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution ; olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation, 2011) ; _diffrn_ambient_temperature 120.01(10) _diffrn_detector_area_resol_mean 10.3953 _diffrn_measured_fraction_theta_full 0.960 _diffrn_measured_fraction_theta_max 0.954 _diffrn_measurement_details ; 1 omega -113.00 -14.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - -41.7426 -57.0000 30.0000 99 2 omega -116.00 -17.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - -41.7426 -37.0000 90.0000 99 3 omega -70.00 31.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - -41.7426 57.0000 -120.0000 101 4 omega 2.00 82.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - 41.7426 -99.0000 -30.0000 80 5 omega 36.00 91.00 1.0000 82.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 -30.0000 -60.0000 55 6 omega 36.00 116.00 1.0000 82.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 -111.0000 120.0000 80 7 omega 40.00 89.00 1.0000 82.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 -30.0000 120.0000 49 8 omega 42.00 99.00 1.0000 82.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 -45.0000 -120.0000 57 9 omega 54.00 87.00 1.0000 82.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 -30.0000 -180.0000 33 10 omega 42.00 98.00 1.0000 82.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 -45.0000 60.0000 56 11 omega 62.00 145.00 1.0000 82.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 -77.0000 -60.0000 83 12 omega 36.00 145.00 1.0000 82.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 -77.0000 150.0000 109 13 omega 30.00 62.00 1.0000 82.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 -94.0000 -120.0000 32 14 omega 81.00 109.00 1.0000 82.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 -94.0000 -120.0000 28 15 omega 26.00 175.00 1.0000 82.0000 omega____ theta____ kappa____ phi______ frames - 112.0000 0.0000 -30.0000 149 ; _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0808027000 _diffrn_orient_matrix_UB_12 -0.0251223000 _diffrn_orient_matrix_UB_13 -0.0329225000 _diffrn_orient_matrix_UB_21 -0.0515682000 _diffrn_orient_matrix_UB_22 0.0712411000 _diffrn_orient_matrix_UB_23 -0.0285611000 _diffrn_orient_matrix_UB_31 0.0871149000 _diffrn_orient_matrix_UB_32 0.0949589000 _diffrn_orient_matrix_UB_33 0.0202126000 _diffrn_radiation_monochromator mirror _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.0153 _diffrn_reflns_av_unetI/netI 0.0269 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 33020 _diffrn_reflns_theta_full 76.00 _diffrn_reflns_theta_max 76.58 _diffrn_reflns_theta_min 3.48 _diffrn_source 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.567 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.83032 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.118 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1812 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.837 _refine_diff_density_min -0.572 _refine_diff_density_rms 0.060 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1287 _refine_ls_number_reflns 19903 _refine_ls_number_restraints 677 _refine_ls_restrained_S_all 1.101 _refine_ls_R_factor_all 0.1013 _refine_ls_R_factor_gt 0.0839 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1705P)^2^+1.5015P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2611 _refine_ls_wR_factor_ref 0.2780 _reflns_number_gt 15009 _reflns_number_total 19903 _reflns_threshold_expression >2sigma(I) _cod_data_source_file c4cc00928b2.cif _cod_data_source_block 1 _cod_database_code 7112198 #BEGIN Tags that were not found in dictionaries: _reflns_odcompleteness_completeness 98.90 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 69.95 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, H12 of O12, H10 of O10, H6 of O6, {H134,H8,H5} of C134, All C(H,H) groups, All C(H,H,H,H) groups At 1.5 times of: {H40A,H40B,H40C} of C40, {H52A,H52B,H52C} of C52, {H76A,H76B,H76C} of C76, H12B of O12B, {H64A,H64B,H64C} of C64 2. Restrained distances O12-H12 0.82 with sigma of 0.02 H10-O10 0.82 with sigma of 0.02 O8-H8 0.82 with sigma of 0.02 C24-C80B 1.54 with sigma of 0.02 O6-H6 0.82 with sigma of 0.02 O5-H5 0.82 with sigma of 0.02 C79-H10 1.79 with sigma of 0.02 C72-C71 = C73-C72 = C74-C73 = C76-C75 = C75-C74 1.54 with sigma of 0.02 C135-N130 \\sim C131-N130 with sigma of 0.02 C101-C102 \\sim C102-C103 \\sim C103-C104 \\sim C104-C105 with sigma of 0.02 N100-C101 \\sim N100-C105 with sigma of 0.02 C125-C126 \\sim C126-C127 \\sim C127-C128 \\sim C128-C129 with sigma of 0.02 C125-N124 \\sim C129-N124 with sigma of 0.02 C107-C108 \\sim C108-C109 \\sim C109-C110 \\sim C110-C111 with sigma of 0.02 N106-C107 \\sim N106-C111 with sigma of 0.02 C137-C138 \\sim C138-C139 \\sim C139-C140 \\sim C140-C141 with sigma of 0.02 N136-C137 \\sim N136-C141 with sigma of 0.02 C123-C122 \\sim C122-C121 \\sim C121-C120 \\sim C120-C119 with sigma of 0.02 N118-C123 \\sim N118-C119 with sigma of 0.02 O1-C29B \\sim O1-C29 with sigma of 0.02 C30B-C29B \\sim C30-C29 \\sim C30-C31 \\sim C30B-C31B \\sim C32-C31 \\sim C32-C31B with sigma of 0.02 C32B-C33 \\sim C32-C33 with sigma of 0.02 C131-C132 \\sim C132-C133 \\sim C133-C134 \\sim C134-C135 with sigma of 0.02 C80B-C24 \\sim C80-C24 with sigma of 0.02 O11B-C80B \\sim O11-C80 with sigma of 0.02 O12B-C80B \\sim O12-C80 with sigma of 0.02 C116-C117 \\sim C117-C112 \\sim C112-C113 \\sim C113-C114 with sigma of 0.02 N115-C114 \\sim N115-C116 with sigma of 0.02 C68B-C67 \\sim C68-C67 \\sim C68-C69 \\sim C68B-C69 \\sim C70B-C69 \\sim C70-C69 \\sim C70-C71 \\sim C70B- C71 with sigma of 0.02 3. Restrained planarity C125, N124, C126, C127, C128, C129 with sigma of 0.1 C109, C110, C111, N106, C107, C108 with sigma of 0.1 C138, C139, C140, C141, N136, C137 with sigma of 0.1 C120, C121, C122, C123, C119, N118 with sigma of 0.1 C133, C134, C135, N130, C131, C132 with sigma of 0.1 N115, C112, C113, C114, C116, C117 with sigma of 0.1 4. Rigid bond restraints C102, C101, N100, C105, C104, C103 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C125, C126, C127, C128, C129, N124 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C138, C139, C140, C141, N136, C137 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C109, C110, C111, N106, C107, C108 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C120, N118, C119, C123, C122, C121 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C32, C32B, C31B, C31, C30B, C30, C29, C29B with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C133, C132, C131, N130, C135, C134 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C65B, C65 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C70B, C70, C68B, C68, C69 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 O11B, C80B, O12B, O11, C80, O12 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 N115, C112, C113, C114, C116, C117 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Uiso/Uaniso restraints and constraints C102 \\sim C101 \\sim N100 \\sim C105 \\sim C104 \\sim C103: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C125 \\sim C126 \\sim C127 \\sim C128 \\sim C129 \\sim N124: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C138 \\sim C139 \\sim C140 \\sim C141 \\sim N136 \\sim C137: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C109 \\sim C110 \\sim C111 \\sim N106 \\sim C107 \\sim C108: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C120 \\sim N118 \\sim C119 \\sim C123 \\sim C122 \\sim C121: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C32B \\sim C32 \\sim C31 \\sim C31B \\sim C30 \\sim C30B \\sim C29B \\sim C29: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C133 \\sim C132 \\sim C131 \\sim N130 \\sim C135 \\sim C134: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C65B \\sim C65: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C70B \\sim C70 \\sim C69 \\sim C68B \\sim C68 \\sim C67: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 O11B \\sim C80B \\sim O12B \\sim O11 \\sim C80 \\sim O12: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 N115 \\sim C112 \\sim C113 \\sim C114 \\sim C116 \\sim C117: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 Uanis(C32B) = Uanis(C32) Uanis(C65B) = Uanis(C65) 6. Others Sof(C65B)=Sof(H65C)=Sof(H65D)=Sof(H66C)=Sof(H66D)=1-FVAR(1) Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H66A)=Sof(H66B)=FVAR(1) Sof(O11B)=Sof(O12B)=Sof(H12B)=Sof(C80B)=1-FVAR(2) Sof(O11)=Sof(O12)=Sof(H12)=Sof(C80)=FVAR(2) Sof(C29B)=Sof(H29C)=Sof(H29D)=Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(C31B)= Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=Sof(H32D)=Sof(H33C)=Sof(H33D)=1-FVAR(3) Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)= Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H33A)=Sof(H33B)=FVAR(3) Sof(C138)=Sof(H138)=Sof(C139)=Sof(H139)=Sof(C140)=Sof(H140)=Sof(C141)= Sof(H141)=Sof(N136)=Sof(C137)=Sof(H137)=1-FVAR(4) Sof(C132)=Sof(H132)=Sof(N130)=Sof(C135)=Sof(H135)=Sof(C133)=Sof(H133)= Sof(C131)=Sof(H131)=Sof(C134)=Sof(H134)=FVAR(4) Sof(H67C)=Sof(H67D)=Sof(C68B)=Sof(H68C)=Sof(H68D)=Sof(H69C)=Sof(H69D)= Sof(C70B)=Sof(H70C)=Sof(H70D)=Sof(H71C)=Sof(H71D)=1-FVAR(5) Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H69A)=Sof(H69B)=Sof(C70)= Sof(H70A)=Sof(H70B)=Sof(H71A)=Sof(H71B)=FVAR(5) Sof(C120)=Sof(H120)=Sof(C121)=Sof(H121)=Sof(C122)=Sof(H122)=Sof(C123)= Sof(H123)=Sof(N118)=Sof(C119)=Sof(H119)=1-FVAR(6) Sof(C125)=Sof(H125)=Sof(C126)=Sof(H126)=Sof(C127)=Sof(H127)=Sof(C128)= Sof(H128)=Sof(C129)=Sof(H129)=Sof(N124)=FVAR(6) Fixed Sof: H6(0.5) C102(0.5) H102(0.5) C101(0.5) H101(0.5) N100(0.5) C105(0.5) H105(0.5) C104(0.5) H104(0.5) C103(0.5) H103(0.5) C109(0.5) H109(0.5) C110(0.5) H110(0.5) C111(0.5) H111(0.5) N106(0.5) C107(0.5) H107(0.5) C108(0.5) H108(0.5) H5(0.5) 7.a Secondary CH2 refined with riding coordinates: C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C29(H29A,H29B), C29B(H29C,H29D), C30(H30A,H30B), C30B(H30C,H30D), C31(H31A,H31B), C31B(H31C, H31D), C32(H32A,H32B), C32B(H32C,H32D), C33(H33A,H33B), C33(H33C,H33D), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A, H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A, H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C65(H65A,H65B), C65B(H65C,H65D), C66(H66A,H66B), C66(H66C,H66D), C67(H67C, H67D), C67(H67A,H67B), C68(H68A,H68B), C68B(H68C,H68D), C69(H69C,H69D), C69(H69A,H69B), C70(H70A,H70B), C70B(H70C,H70D), C71(H71C,H71D), C71(H71A, H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B) 7.b Aromatic/amide H refined with riding coordinates: C2(H2), C4(H4), C9(H9), C11(H11), C16(H16), C18(H18), C23(H23), C25(H25), C102(H102), C101(H101), C105(H105), C104(H104), C103(H103), C109(H109), C110(H110), C111(H111), C107(H107), C108(H108), C114(H114), C113(H113), C112(H112), C117(H117), C116(H116), C125(H125), C126(H126), C127(H127), C128(H128), C129(H129), C120(H120), C121(H121), C122(H122), C123(H123), C119(H119), C132(H132), C138(H138), C139(H139), C140(H140), C141(H141), C135(H135), C137(H137), C133(H133), C131(H131), C134(H134) 7.c Fitted hexagon refined as free rotating group: C102(C101,N100,C105,C104,C103), C120(C121,C122,C123,N118,C119) 7.d Idealised Me refined as rotating group: C40(H40A,H40B,H40C), C52(H52A,H52B,H52C), C64(H64A,H64B,H64C), C76(H76A,H76B, H76C) 7.e Idealised tetrahedral OH refined as rotating group: O12B(H12B) ; _shelx_res_file ; TITL CELL 1.54184 12.088705 12.946241 32.39587 96.2548 94.2284 98.8577 ZERR 2 0.000273 0.000293 0.00081 0.002 0.0019 0.0019 LATT 1 SFAC C H N O UNIT 210 290 10 24 EQIV $1 +X,+Y,-1+Z EQIV $2 -X,-Y,1-Z EQIV $3 -1+X,+Y,-1+Z EQIV $4 +X,1+Y,+Z DFIX 0.82 O12 H12 DFIX 0.82 H10 O10 DFIX 0.82 O8 H8 DFIX 1.54 C24 C80B DFIX 0.82 O6 H6 DFIX 0.82 O5 H5 DFIX 1.79 C79 H10 DFIX 1.54 C72 C71 C73 C72 C74 C73 C76 C75 C75 C74 SADI C135 N130 C131 N130 SADI C101 C102 C102 C103 C103 C104 C104 C105 SADI N100 C101 N100 C105 SADI C125 C126 C126 C127 C127 C128 C128 C129 SADI C125 N124 C129 N124 SADI C107 C108 C108 C109 C109 C110 C110 C111 SADI N106 C107 N106 C111 SADI C137 C138 C138 C139 C139 C140 C140 C141 SADI N136 C137 N136 C141 SADI C123 C122 C122 C121 C121 C120 C120 C119 SADI N118 C123 N118 C119 SADI O1 C29B O1 C29 SADI C30B C29B C30 C29 C30 C31 C30B C31B C32 C31 C32 C31B SADI C32B C33 C32 C33 SADI C131 C132 C132 C133 C133 C134 C134 C135 SADI C80B C24 C80 C24 SADI O11B C80B O11 C80 SADI O12B C80B O12 C80 SADI C116 C117 C117 C112 C112 C113 C113 C114 SADI N115 C114 N115 C116 SADI C68B C67 C68 C67 C68 C69 C68B C69 C70B C69 C70 C69 C70 C71 C70B C71 FLAT C125 N124 C126 C127 C128 C129 FLAT C109 C110 C111 N106 C107 C108 FLAT C138 C139 C140 C141 N136 C137 FLAT C120 C121 C122 C123 C119 N118 FLAT C133 C134 C135 N130 C131 C132 FLAT N115 C112 C113 C114 C116 C117 DELU C102 C101 N100 C105 C104 C103 DELU C125 C126 C127 C128 C129 N124 DELU C138 C139 C140 C141 N136 C137 DELU C109 C110 C111 N106 C107 C108 DELU C120 N118 C119 C123 C122 C121 DELU C32 C32B C31B C31 C30B C30 C29 C29B DELU C133 C132 C131 N130 C135 C134 DELU C65B C65 DELU C70B C70 C68B C68 C69 DELU O11B C80B O12B O11 C80 O12 DELU N115 C112 C113 C114 C116 C117 SIMU C102 C101 N100 C105 C104 C103 SIMU C125 C126 C127 C128 C129 N124 SIMU C138 C139 C140 C141 N136 C137 SIMU C109 C110 C111 N106 C107 C108 SIMU C120 N118 C119 C123 C122 C121 SIMU C32B C32 C31 C31B C30 C30B C29B C29 SIMU C133 C132 C131 N130 C135 C134 SIMU C65B C65 SIMU C70B C70 C69 C68B C68 C67 SIMU O11B C80B O12B O11 C80 O12 SIMU N115 C112 C113 C114 C116 C117 EADP C32B C32 EADP C65B C65 L.S. 6 PLAN 20 TEMP -153.14(10) HTAB O5 N106_$1 HTAB O6 N100_$1 HTAB O6 N106_$1 HTAB O8 N124_$2 HTAB O8 N118_$2 HTAB O10 N115_$3 HTAB O12 N130_$4 BOND $H fmap 2 acta 152 OMIT -1 2 4 OMIT 12 3 16 OMIT 1 6 3 REM U:/Tutkimusprojektit/Rakenteet/khe014Cu/exp_2651_raf2-mask.hkl WGHT 0.170500 1.501500 FVAR 2.50214 0.52934 0.67770 0.78508 0.72683 0.57098 0.63433 O1 4 0.368029 0.703716 0.271317 11.00000 0.03816 0.05863 = 0.02974 -0.00085 0.00004 0.00755 O2 4 0.089457 0.646937 0.253578 11.00000 0.04120 0.03711 = 0.02733 0.00371 0.00123 0.00126 O3 4 -0.069117 0.828124 0.267232 11.00000 0.03808 0.04680 = 0.02295 0.00821 0.00568 0.00780 O4 4 0.213400 0.903238 0.267407 11.00000 0.05371 0.05816 = 0.02996 0.00683 0.00662 0.00295 O5 4 0.295173 0.750574 0.078983 11.00000 0.10986 0.08220 = 0.04094 0.02037 -0.00544 -0.02313 O6 4 0.203295 0.589466 0.079154 11.00000 0.09169 0.07617 = 0.03418 0.00627 -0.01052 -0.01331 PART 1 H6 2 0.184082 0.595032 0.054315 10.50000 -1.20000 PART 0 O7 4 -0.055923 0.173649 0.170223 11.00000 0.09243 0.03750 = 0.06794 0.00561 -0.00707 0.00136 O8 4 -0.218746 0.234955 0.166627 11.00000 0.07340 0.04883 = 0.07730 -0.00304 -0.00849 -0.01230 O9 4 -0.091269 0.695960 0.072389 11.00000 0.17720 0.08591 = 0.03017 -0.00429 0.00687 0.00162 O10 4 0.004130 0.856703 0.077261 11.00000 0.17167 0.09434 = 0.03214 0.01299 0.03131 0.00645 H10 2 -0.009705 0.843665 0.050872 11.00000 -1.20000 PART 1 O11 4 0.309729 1.289496 0.168576 31.00000 0.05832 0.05266 = 0.06903 0.02737 0.02033 0.00810 PART 0 PART 2 O11B 4 0.257522 1.264128 0.141862 -31.00000 0.07179 0.05660 = 0.08051 0.03699 0.02481 0.01488 PART 0 PART 1 O12 4 0.467387 1.221751 0.162942 31.00000 0.06705 0.05290 = 0.09616 0.02639 0.04245 0.00796 H12 2 0.490646 1.277085 0.153610 31.00000 -1.20000 PART 0 PART 2 O12B 4 0.403030 1.183359 0.127663 -31.00000 0.06186 0.05095 = 0.04950 0.02274 0.01167 0.00538 AFIX 147 H12B 2 0.394480 1.205344 0.104368 -31.00000 -1.50000 AFIX 0 PART 0 C1 1 0.363822 0.786295 0.208721 11.00000 0.03872 0.04759 = 0.03889 -0.00092 0.00482 0.00250 C2 1 0.335423 0.778403 0.165935 11.00000 0.04636 0.05172 = 0.03865 0.00831 0.00637 0.00167 AFIX 43 H2 2 0.352698 0.838384 0.151674 11.00000 -1.20000 AFIX 0 C3 1 0.282126 0.683732 0.143944 11.00000 0.04259 0.05370 = 0.03339 0.00514 0.00211 0.00224 C4 1 0.251376 0.597433 0.164851 11.00000 0.03921 0.04691 = 0.03213 0.00074 0.00107 0.00352 AFIX 43 H4 2 0.211921 0.533803 0.149737 11.00000 -1.20000 AFIX 0 C5 1 0.277453 0.602594 0.207694 11.00000 0.03638 0.04756 = 0.03223 0.00389 0.00428 0.00931 C6 1 0.336790 0.697085 0.228856 11.00000 0.03656 0.05252 = 0.02807 0.00125 0.00368 0.00802 C7 1 0.236498 0.508131 0.229638 11.00000 0.04676 0.04472 = 0.03251 0.00662 0.00195 0.01273 AFIX 23 H7A 2 0.273025 0.448080 0.219424 11.00000 -1.20000 H7B 2 0.257692 0.525318 0.259998 11.00000 -1.20000 AFIX 0 C8 1 0.109884 0.477310 0.221675 11.00000 0.04738 0.03902 = 0.02671 0.00784 0.00239 0.00562 C9 1 0.059985 0.378385 0.202485 11.00000 0.05924 0.03819 = 0.02971 0.00810 0.00489 0.00699 AFIX 43 H9 2 0.105292 0.326379 0.195551 11.00000 -1.20000 AFIX 0 C10 1 -0.056438 0.354816 0.193303 11.00000 0.06071 0.03720 = 0.02728 0.00747 0.00200 -0.00278 C11 1 -0.122122 0.433202 0.200203 11.00000 0.04757 0.04304 = 0.02936 0.00825 0.00039 -0.00486 AFIX 43 H11 2 -0.200565 0.417980 0.192006 11.00000 -1.20000 AFIX 0 C12 1 -0.074506 0.533514 0.218933 11.00000 0.04344 0.03901 = 0.02754 0.00727 0.00157 0.00115 C13 1 0.040497 0.551684 0.232048 11.00000 0.04351 0.03451 = 0.02510 0.00624 0.00197 0.00034 C14 1 -0.143777 0.621555 0.223129 11.00000 0.03694 0.04454 = 0.03639 0.00891 0.00110 0.00152 AFIX 23 H14A 2 -0.147387 0.644568 0.253092 11.00000 -1.20000 H14B 2 -0.221434 0.594389 0.210633 11.00000 -1.20000 AFIX 0 C15 1 -0.096022 0.715697 0.202156 11.00000 0.03933 0.04313 = 0.03064 0.00829 0.00200 0.00539 C16 1 -0.087185 0.704523 0.159404 11.00000 0.05681 0.04594 = 0.02932 0.00078 0.00068 0.00549 AFIX 43 H16 2 -0.112095 0.637907 0.143413 11.00000 -1.20000 AFIX 0 C17 1 -0.042368 0.789604 0.139799 11.00000 0.07537 0.05501 = 0.02518 0.00546 0.00990 0.00977 C18 1 -0.000259 0.885912 0.163378 11.00000 0.07082 0.04590 = 0.02945 0.01037 0.01464 0.00552 AFIX 43 H18 2 0.034167 0.942830 0.150093 11.00000 -1.20000 AFIX 0 C19 1 -0.008037 0.899704 0.206151 11.00000 0.04795 0.04118 = 0.02887 0.00667 0.00897 0.00722 C20 1 -0.058645 0.814432 0.224702 11.00000 0.03876 0.04329 = 0.02331 0.00721 0.00467 0.00717 C21 1 0.042126 1.004290 0.231607 11.00000 0.05556 0.03974 = 0.03292 0.00294 0.01468 0.00360 AFIX 23 H21A 2 0.001002 1.060296 0.223249 11.00000 -1.20000 H21B 2 0.034992 0.999316 0.261602 11.00000 -1.20000 AFIX 0 C22 1 0.164639 1.031362 0.224317 11.00000 0.05921 0.03634 = 0.03688 -0.00263 0.01630 -0.00249 C23 1 0.201974 1.109251 0.200061 11.00000 0.07997 0.03548 = 0.06616 0.00948 0.03934 0.00718 AFIX 43 H23 2 0.152008 1.153660 0.190835 11.00000 -1.20000 AFIX 0 C24 1 0.312221 1.122970 0.189092 11.00000 0.09284 0.03744 = 0.10029 0.01681 0.06078 0.00948 C25 1 0.382070 1.053087 0.199301 11.00000 0.07233 0.04080 = 0.08480 -0.00028 0.04438 -0.00603 AFIX 43 H25 2 0.454266 1.058337 0.189184 11.00000 -1.20000 AFIX 0 C26 1 0.348820 0.975624 0.223979 11.00000 0.05434 0.04240 = 0.05006 -0.00761 0.01381 -0.00648 C27 1 0.241982 0.972119 0.238897 11.00000 0.05396 0.04194 = 0.03388 -0.00333 0.00934 -0.00670 C28 1 0.418808 0.892362 0.232516 11.00000 0.04848 0.05531 = 0.04708 -0.00432 0.00515 -0.00449 AFIX 23 H28A 2 0.425970 0.886726 0.262796 11.00000 -1.20000 H28B 2 0.495136 0.912275 0.223740 11.00000 -1.20000 AFIX 0 PART 1 C29 1 0.484419 0.693997 0.278042 41.00000 0.03606 0.10667 = 0.03198 0.00498 0.00159 0.00947 AFIX 23 H29A 2 0.527405 0.727622 0.256827 41.00000 -1.20000 H29B 2 0.492554 0.618699 0.275603 41.00000 -1.20000 AFIX 0 PART 0 PART 2 C29B 1 0.461850 0.652527 0.285983 -41.00000 0.03641 0.08740 = 0.02818 -0.00049 0.00500 0.02205 AFIX 23 H29C 2 0.531555 0.685701 0.275236 -41.00000 -1.20000 H29D 2 0.446913 0.577436 0.274096 -41.00000 -1.20000 AFIX 0 PART 0 PART 1 C30 1 0.529138 0.747285 0.321190 41.00000 0.03843 0.09938 = 0.03377 0.00599 -0.00371 -0.00647 AFIX 23 H30A 2 0.511942 0.819921 0.323876 41.00000 -1.20000 H30B 2 0.611994 0.752622 0.323759 41.00000 -1.20000 AFIX 0 PART 0 PART 2 C30B 1 0.481109 0.659106 0.333277 -41.00000 0.05293 0.07238 = 0.03498 0.00623 -0.00448 0.01880 AFIX 23 H30C 2 0.410662 0.628463 0.344243 -41.00000 -1.20000 H30D 2 0.539347 0.616351 0.340461 -41.00000 -1.20000 AFIX 0 PART 0 PART 1 C31 1 0.483790 0.693619 0.357324 41.00000 0.04746 0.07294 = 0.03285 0.00387 -0.00333 0.00082 AFIX 23 H31A 2 0.491210 0.618184 0.353133 41.00000 -1.20000 H31B 2 0.402918 0.698171 0.357956 41.00000 -1.20000 AFIX 0 PART 0 PART 2 C31B 1 0.517200 0.769136 0.353976 -41.00000 0.04873 0.06849 = 0.04029 0.00451 -0.00239 0.00194 AFIX 23 H31C 2 0.471482 0.815832 0.340710 -41.00000 -1.20000 H31D 2 0.596676 0.792527 0.349269 -41.00000 -1.20000 AFIX 0 PART 0 PART 1 C32 1 0.546829 0.744508 0.398860 41.00000 0.04462 0.10477 = 0.03536 -0.00039 -0.00039 -0.00754 AFIX 23 H32A 2 0.628435 0.746963 0.396702 41.00000 -1.20000 H32B 2 0.533026 0.818051 0.403904 41.00000 -1.20000 AFIX 0 PART 0 PART 2 C32B 1 0.505656 0.781972 0.401973 -41.00000 0.04462 0.10477 = 0.03536 -0.00039 -0.00039 -0.00754 AFIX 23 H32C 2 0.431327 0.803523 0.405116 -41.00000 -1.20000 H32D 2 0.562217 0.843785 0.413759 -41.00000 -1.20000 AFIX 0 PART 0 C33 1 0.515630 0.690445 0.435058 11.00000 0.08863 0.11307 = 0.04120 -0.00784 -0.01744 0.03225 PART 1 AFIX 23 H33A 2 0.531797 0.617649 0.430197 41.00000 -1.20000 H33B 2 0.433436 0.685533 0.436320 41.00000 -1.20000 AFIX 23 PART 0 PART 2 H33C 2 0.439398 0.653919 0.438657 -41.00000 -1.20000 H33D 2 0.558735 0.637328 0.422945 -41.00000 -1.20000 AFIX 0 PART 0 C34 1 0.572707 0.739960 0.476752 11.00000 0.07898 0.13203 = 0.03499 0.00185 0.00331 -0.02720 AFIX 23 H34A 2 0.547925 0.808777 0.483438 11.00000 -1.20000 H34B 2 0.654701 0.754082 0.474399 11.00000 -1.20000 AFIX 0 C35 1 0.552450 0.677321 0.512646 11.00000 0.09805 0.09510 = 0.04371 -0.00262 -0.02084 0.01843 AFIX 23 H35A 2 0.470391 0.662434 0.514780 11.00000 -1.20000 H35B 2 0.578116 0.608859 0.506116 11.00000 -1.20000 AFIX 0 C36 1 0.608275 0.727276 0.554303 11.00000 0.08207 0.11953 = 0.03740 0.00694 0.00820 -0.01404 AFIX 23 H36A 2 0.583043 0.795978 0.560735 11.00000 -1.20000 H36B 2 0.690380 0.741686 0.552219 11.00000 -1.20000 AFIX 0 C37 1 0.587437 0.665103 0.590209 11.00000 0.09459 0.08220 = 0.04771 0.00694 -0.02012 0.00423 AFIX 23 H37A 2 0.505206 0.649343 0.591827 11.00000 -1.20000 H37B 2 0.614088 0.597011 0.583958 11.00000 -1.20000 AFIX 0 C38 1 0.640733 0.714943 0.632088 11.00000 0.07929 0.09442 = 0.04314 0.00826 0.01034 -0.00655 AFIX 23 H38A 2 0.723199 0.727616 0.630758 11.00000 -1.20000 H38B 2 0.616995 0.784600 0.637670 11.00000 -1.20000 AFIX 0 C39 1 0.616523 0.656171 0.668288 11.00000 0.11255 0.06546 = 0.05126 0.01177 -0.02474 -0.00095 AFIX 23 H39A 2 0.643037 0.587630 0.663322 11.00000 -1.20000 H39B 2 0.533951 0.641159 0.669101 11.00000 -1.20000 AFIX 0 C40 1 0.667183 0.708955 0.710095 11.00000 0.09320 0.07649 = 0.04479 0.01320 0.00386 0.00246 AFIX 137 H40A 2 0.638076 0.667746 0.731743 11.00000 -1.50000 H40B 2 0.647641 0.779784 0.714557 11.00000 -1.50000 H40C 2 0.749125 0.714027 0.711461 11.00000 -1.50000 AFIX 0 C41 1 0.066145 0.658428 0.296529 11.00000 0.04191 0.04379 = 0.02765 0.00206 0.00138 0.00621 AFIX 23 H41A 2 -0.014770 0.633012 0.298155 11.00000 -1.20000 H41B 2 0.081606 0.734166 0.307474 11.00000 -1.20000 AFIX 0 C42 1 0.134301 0.599253 0.323989 11.00000 0.04584 0.04203 = 0.02964 0.00565 0.00177 0.00432 AFIX 23 H42A 2 0.215478 0.623842 0.322569 11.00000 -1.20000 H42B 2 0.117909 0.523054 0.313837 11.00000 -1.20000 AFIX 0 C43 1 0.105798 0.617055 0.368933 11.00000 0.04377 0.05037 = 0.03082 0.00534 0.00246 0.00144 AFIX 23 H43A 2 0.116974 0.693816 0.377895 11.00000 -1.20000 H43B 2 0.025224 0.589131 0.370024 11.00000 -1.20000 AFIX 0 C44 1 0.174695 0.566321 0.399656 11.00000 0.06503 0.04675 = 0.03016 0.00701 0.00229 0.00780 AFIX 23 H44A 2 0.162931 0.489360 0.391106 11.00000 -1.20000 H44B 2 0.255420 0.593763 0.398641 11.00000 -1.20000 AFIX 0 C45 1 0.144431 0.586795 0.444137 11.00000 0.05128 0.05966 = 0.02996 0.00947 0.00182 -0.00143 AFIX 23 H45A 2 0.154416 0.663903 0.452128 11.00000 -1.20000 H45B 2 0.063807 0.558515 0.444888 11.00000 -1.20000 AFIX 0 C46 1 0.211543 0.539959 0.476325 11.00000 0.07881 0.04915 = 0.03260 0.00879 0.00363 0.00890 AFIX 23 H46A 2 0.292341 0.567765 0.475718 11.00000 -1.20000 H46B 2 0.200929 0.462656 0.468804 11.00000 -1.20000 AFIX 0 C47 1 0.178880 0.563492 0.520269 11.00000 0.05434 0.06097 = 0.03278 0.00982 -0.00050 -0.00601 AFIX 23 H47A 2 0.188115 0.640868 0.527327 11.00000 -1.20000 H47B 2 0.098168 0.535032 0.520667 11.00000 -1.20000 AFIX 0 C48 1 0.244944 0.519457 0.553849 11.00000 0.08311 0.05375 = 0.03408 0.01078 0.00268 0.01009 AFIX 23 H48A 2 0.325880 0.547034 0.553466 11.00000 -1.20000 H48B 2 0.234593 0.441870 0.547375 11.00000 -1.20000 AFIX 0 C49 1 0.210416 0.546696 0.597265 11.00000 0.05609 0.05820 = 0.03341 0.01122 -0.00158 -0.00638 AFIX 23 H49A 2 0.217014 0.624203 0.602958 11.00000 -1.20000 H49B 2 0.130261 0.516333 0.597768 11.00000 -1.20000 AFIX 0 C50 1 0.277998 0.508471 0.631936 11.00000 0.07260 0.06016 = 0.03484 0.01278 0.00520 0.01042 AFIX 23 H50A 2 0.358581 0.536261 0.630787 11.00000 -1.20000 H50B 2 0.268584 0.430656 0.627077 11.00000 -1.20000 AFIX 0 C51 1 0.245342 0.540741 0.675225 11.00000 0.05377 0.06716 = 0.03396 0.01366 0.00027 0.00238 AFIX 23 H51A 2 0.167253 0.506590 0.677438 11.00000 -1.20000 H51B 2 0.247003 0.617901 0.679060 11.00000 -1.20000 AFIX 0 C52 1 0.321741 0.511645 0.709885 11.00000 0.05685 0.08915 = 0.03789 0.02454 0.00543 0.01261 AFIX 137 H52A 2 0.296548 0.534674 0.736943 11.00000 -1.50000 H52B 2 0.399039 0.546348 0.708305 11.00000 -1.50000 H52C 2 0.318984 0.435118 0.706795 11.00000 -1.50000 AFIX 0 C53 1 -0.170696 0.865296 0.277361 11.00000 0.04469 0.06100 = 0.03063 0.01311 0.00928 0.01815 AFIX 23 H53A 2 -0.235224 0.806937 0.271722 11.00000 -1.20000 H53B 2 -0.185100 0.921408 0.260192 11.00000 -1.20000 AFIX 0 C54 1 -0.156529 0.907897 0.323036 11.00000 0.06341 0.06047 = 0.03186 0.01052 0.01362 0.02231 AFIX 23 H54A 2 -0.225638 0.935370 0.330179 11.00000 -1.20000 H54B 2 -0.093671 0.967946 0.327608 11.00000 -1.20000 AFIX 0 C55 1 -0.133591 0.828991 0.352659 11.00000 0.04387 0.05729 = 0.02762 0.00868 0.00809 0.01002 AFIX 23 H55A 2 -0.063808 0.802038 0.346059 11.00000 -1.20000 H55B 2 -0.196072 0.768597 0.348284 11.00000 -1.20000 AFIX 0 C56 1 -0.121158 0.875992 0.398152 11.00000 0.06776 0.06245 = 0.03010 0.00869 0.01058 0.01345 AFIX 23 H56A 2 -0.058754 0.936449 0.402206 11.00000 -1.20000 H56B 2 -0.190850 0.903603 0.404361 11.00000 -1.20000 AFIX 0 C57 1 -0.098761 0.801102 0.429136 11.00000 0.05395 0.06752 = 0.02863 0.00737 0.00651 0.01711 AFIX 23 H57A 2 -0.029461 0.772878 0.422843 11.00000 -1.20000 H57B 2 -0.161592 0.741050 0.425421 11.00000 -1.20000 AFIX 0 C58 1 -0.085320 0.849666 0.474324 11.00000 0.06821 0.06626 = 0.02917 0.00717 0.00755 0.01373 AFIX 23 H58A 2 -0.021543 0.908842 0.478069 11.00000 -1.20000 H58B 2 -0.153976 0.879333 0.480345 11.00000 -1.20000 AFIX 0 C59 1 -0.065282 0.775582 0.505693 11.00000 0.07197 0.07119 = 0.02847 0.00514 0.00315 0.02446 AFIX 23 H59A 2 0.003213 0.745749 0.499574 11.00000 -1.20000 H59B 2 -0.129171 0.716513 0.501955 11.00000 -1.20000 AFIX 0 C60 1 -0.051447 0.823640 0.550913 11.00000 0.06584 0.06444 = 0.03078 0.00895 0.00735 0.01221 AFIX 23 H60A 2 0.013132 0.882052 0.554807 11.00000 -1.20000 H60B 2 -0.119509 0.854235 0.557006 11.00000 -1.20000 AFIX 0 C61 1 -0.032956 0.748655 0.581919 11.00000 0.09060 0.07278 = 0.02766 0.00400 0.00063 0.03002 AFIX 23 H61A 2 0.034983 0.718056 0.575640 11.00000 -1.20000 H61B 2 -0.097532 0.690232 0.577824 11.00000 -1.20000 AFIX 0 C62 1 -0.018927 0.794283 0.627223 11.00000 0.06153 0.06489 = 0.02919 0.00658 0.00512 0.01155 AFIX 23 H62A 2 0.045560 0.852795 0.631440 11.00000 -1.20000 H62B 2 -0.086999 0.824453 0.633684 11.00000 -1.20000 AFIX 0 C63 1 -0.000088 0.717942 0.657543 11.00000 0.11839 0.07767 = 0.02920 0.00651 0.00012 0.03803 AFIX 23 H63A 2 0.068011 0.687834 0.651069 11.00000 -1.20000 H63B 2 -0.064533 0.659389 0.653267 11.00000 -1.20000 AFIX 0 C64 1 0.013871 0.763158 0.702922 11.00000 0.08154 0.09569 = 0.03035 0.01148 0.00429 0.01403 AFIX 137 H64A 2 0.024647 0.707464 0.720301 11.00000 -1.50000 H64B 2 -0.053516 0.792212 0.709978 11.00000 -1.50000 H64C 2 0.079544 0.819160 0.707954 11.00000 -1.50000 AFIX 0 PART 1 C65 1 0.188239 0.945867 0.307238 21.00000 0.06114 0.06497 = 0.03989 -0.00051 0.00389 0.00383 AFIX 23 H65A 2 0.106824 0.925602 0.309669 21.00000 -1.20000 H65B 2 0.204894 1.023681 0.309483 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C65B 1 0.257454 0.971331 0.308623 -21.00000 0.06114 0.06497 = 0.03989 -0.00051 0.00389 0.00383 AFIX 23 H65C 2 0.336702 1.003511 0.307309 -21.00000 -1.20000 H65D 2 0.212769 1.028827 0.313293 -21.00000 -1.20000 AFIX 0 PART 0 C66 1 0.250353 0.911203 0.341269 11.00000 0.12872 0.06567 = 0.04329 0.00024 -0.01051 0.01803 PART 1 AFIX 23 H66A 2 0.328790 0.916399 0.333791 21.00000 -1.20000 H66B 2 0.221505 0.835113 0.340486 21.00000 -1.20000 AFIX 23 PART 0 PART 2 H66C 2 0.309911 0.866842 0.338872 -21.00000 -1.20000 H66D 2 0.177723 0.862681 0.335710 -21.00000 -1.20000 AFIX 0 PART 0 C67 1 0.257883 0.954618 0.384429 11.00000 0.15241 0.09215 = 0.04068 0.00242 0.00929 0.04264 PART 2 AFIX 23 H67C 2 0.180218 0.960750 0.390901 -61.00000 -1.20000 H67D 2 0.299265 1.027411 0.386270 -61.00000 -1.20000 AFIX 23 PART 0 PART 1 H67A 2 0.330190 1.003768 0.389138 61.00000 -1.20000 H67B 2 0.198480 0.999313 0.386024 61.00000 -1.20000 AFIX 0 C68 1 0.252280 0.902932 0.419715 61.00000 0.09367 0.07420 = 0.06014 -0.01604 0.00383 -0.02066 AFIX 23 H68A 2 0.287802 0.839860 0.413140 61.00000 -1.20000 H68B 2 0.171355 0.876407 0.420765 61.00000 -1.20000 AFIX 0 PART 0 PART 2 C68B 1 0.307311 0.907214 0.418230 -61.00000 0.05626 0.04827 = 0.03214 0.00736 0.00205 0.00525 AFIX 23 H68C 2 0.389148 0.915335 0.415535 -61.00000 -1.20000 H68D 2 0.277952 0.830764 0.413282 -61.00000 -1.20000 AFIX 0 PART 0 C69 1 0.293370 0.942432 0.461534 11.00000 0.13054 0.07555 = 0.04429 -0.00106 0.00598 0.03198 PART 2 AFIX 23 H69C 2 0.211570 0.937189 0.463914 -61.00000 -1.20000 H69D 2 0.325609 1.018243 0.466772 -61.00000 -1.20000 AFIX 23 PART 0 PART 1 H69A 2 0.257867 1.005337 0.468489 61.00000 -1.20000 H69B 2 0.374504 0.968680 0.460855 61.00000 -1.20000 AFIX 0 C70 1 0.285115 0.885261 0.496794 61.00000 0.09058 0.05757 = 0.06386 0.00051 0.00531 -0.01301 AFIX 23 H70A 2 0.320316 0.822147 0.489885 61.00000 -1.20000 H70B 2 0.203980 0.859397 0.497689 61.00000 -1.20000 AFIX 0 PART 0 PART 2 C70B 1 0.339403 0.892301 0.495734 -61.00000 0.05385 0.05235 = 0.03441 0.00708 0.00039 -0.00025 AFIX 23 H70C 2 0.306656 0.816615 0.490460 -61.00000 -1.20000 H70D 2 0.421011 0.896935 0.493037 -61.00000 -1.20000 AFIX 0 PART 0 C71 1 0.327502 0.926151 0.538724 11.00000 0.13827 0.06679 = 0.04908 0.00279 0.00619 0.03378 PART 2 AFIX 23 H71C 2 0.379853 0.993645 0.545592 -61.00000 -1.20000 H71D 2 0.250912 0.944304 0.538935 -61.00000 -1.20000 AFIX 23 PART 0 PART 1 H71A 2 0.402957 0.966384 0.536499 61.00000 -1.20000 H71B 2 0.280052 0.979156 0.547288 61.00000 -1.20000 AFIX 0 PART 0 C72 1 0.340813 0.871020 0.573821 11.00000 0.17683 0.05869 = 0.04887 0.00559 -0.00158 0.00935 AFIX 23 H72A 2 0.272517 0.816900 0.571661 11.00000 -1.20000 H72B 2 0.403678 0.832121 0.568413 11.00000 -1.20000 AFIX 0 C73 1 0.359610 0.911259 0.616475 11.00000 0.15090 0.06300 = 0.05337 0.00558 0.00439 0.02991 AFIX 23 H73A 2 0.301149 0.955845 0.621382 11.00000 -1.20000 H73B 2 0.432014 0.960144 0.619258 11.00000 -1.20000 AFIX 0 C74 1 0.363943 0.853403 0.651582 11.00000 0.13634 0.06589 = 0.04959 0.00728 -0.00016 0.00311 AFIX 23 H74A 2 0.425919 0.812408 0.647765 11.00000 -1.20000 H74B 2 0.293772 0.801307 0.647952 11.00000 -1.20000 AFIX 0 C75 1 0.377084 0.895494 0.694719 11.00000 0.17899 0.08195 = 0.05552 0.00939 -0.00446 0.03943 AFIX 23 H75A 2 0.317891 0.939823 0.698451 11.00000 -1.20000 H75B 2 0.449706 0.944202 0.699007 11.00000 -1.20000 AFIX 0 C76 1 0.375292 0.833987 0.729052 11.00000 0.14650 0.10613 = 0.05319 0.01475 -0.00636 -0.02518 AFIX 137 H76A 2 0.353250 0.874495 0.753571 11.00000 -1.50000 H76B 2 0.450309 0.816633 0.735393 11.00000 -1.50000 H76C 2 0.321095 0.768866 0.721620 11.00000 -1.50000 AFIX 0 C77 1 0.258628 0.675701 0.097685 11.00000 0.06121 0.07620 = 0.03540 0.00877 -0.00272 0.00009 C78 1 -0.109083 0.246081 0.175595 11.00000 0.07709 0.03922 = 0.03501 0.00782 -0.00069 -0.00341 C79 1 -0.042603 0.778194 0.093479 11.00000 0.13865 0.08677 = 0.02714 0.00666 0.01563 0.02577 PART 1 C80 1 0.363865 1.219959 0.173369 31.00000 0.05426 0.04186 = 0.04713 0.00798 0.01261 -0.00213 PART 0 PART 2 C80B 1 0.314020 1.195055 0.148693 -31.00000 0.05867 0.03576 = 0.04724 0.00656 0.01291 0.00229 PART 0 PART 1 AFIX 66 C102 1 0.065984 0.535017 0.932249 10.50000 0.08755 0.08016 = 0.03779 -0.00363 -0.00083 0.02144 AFIX 43 H102 2 0.018470 0.480228 0.914436 10.50000 -1.20000 AFIX 65 C101 1 0.097010 0.520600 0.973135 10.50000 0.09052 0.05155 = 0.04068 -0.00020 -0.01576 -0.00345 AFIX 43 H101 2 0.070700 0.455958 0.983266 10.50000 -1.20000 AFIX 65 N100 3 0.166530 0.600765 0.999198 10.50000 0.08189 0.05226 = 0.04089 0.00305 -0.00975 -0.01045 C105 1 0.205026 0.695346 0.984375 10.50000 0.08383 0.05794 = 0.04884 0.02165 0.00894 -0.00934 AFIX 43 H105 2 0.252540 0.750134 1.002188 10.50000 -1.20000 AFIX 65 C104 1 0.174001 0.709764 0.943489 10.50000 0.09957 0.08290 = 0.03202 0.00110 0.01012 0.00228 AFIX 43 H104 2 0.200311 0.774406 0.933358 10.50000 -1.20000 AFIX 65 C103 1 0.104480 0.629600 0.917425 10.50000 0.09068 0.08235 = 0.02352 0.00736 0.00333 0.02634 AFIX 43 H103 2 0.083276 0.639454 0.889481 10.50000 -1.20000 AFIX 0 PART 0 PART 2 C109 1 0.118270 0.648351 0.921326 10.50000 0.38381 0.14681 = 0.07319 0.01696 -0.00077 0.01511 AFIX 43 H109 2 0.085829 0.632158 0.893305 10.50000 -1.20000 AFIX 0 C110 1 0.186015 0.751342 0.930466 10.50000 0.33768 0.18947 = 0.06596 0.03876 0.01974 -0.00720 AFIX 43 H110 2 0.196993 0.801666 0.911272 10.50000 -1.20000 AFIX 0 C111 1 0.233512 0.766140 0.972166 10.50000 0.21491 0.14284 = 0.05981 0.03332 0.03524 0.02651 AFIX 43 H111 2 0.281225 0.830422 0.982664 10.50000 -1.20000 AFIX 0 N106 3 0.212147 0.689755 0.997702 10.50000 0.16205 0.13815 = 0.08579 0.05344 0.02599 0.03740 C107 1 0.148756 0.597412 0.986784 10.50000 0.14454 0.12875 = 0.08367 0.02598 0.01168 0.05046 AFIX 43 H107 2 0.140916 0.548728 1.006717 10.50000 -1.20000 AFIX 0 C108 1 0.091505 0.567540 0.946351 10.50000 0.22436 0.12769 = 0.06831 0.01431 0.01246 0.07552 AFIX 43 H108 2 0.042613 0.502850 0.937569 10.50000 -1.20000 AFIX 0 PART 0 N115 3 0.953265 0.816378 0.990325 11.00000 0.18606 0.12336 = 0.10821 0.02918 0.05235 0.04286 C114 1 0.994690 0.884254 0.967480 11.00000 0.30377 0.14085 = 0.09037 0.02834 0.04307 0.03899 AFIX 43 H114 2 1.045261 0.946095 0.978871 11.00000 -1.20000 AFIX 0 C113 1 0.962950 0.863411 0.926755 11.00000 0.22665 0.13855 = 0.11171 0.01078 -0.02711 0.05481 AFIX 43 H113 2 0.992917 0.912821 0.909191 11.00000 -1.20000 AFIX 0 C112 1 0.890235 0.775915 0.908332 11.00000 0.18323 0.18213 = 0.04902 0.01549 0.01380 0.04293 AFIX 43 H112 2 0.868171 0.766967 0.879239 11.00000 -1.20000 AFIX 0 C117 1 0.850194 0.701599 0.933093 11.00000 0.20376 0.15666 = 0.11698 0.01736 0.06197 0.05637 AFIX 43 H117 2 0.802319 0.638117 0.921703 11.00000 -1.20000 AFIX 0 C116 1 0.886028 0.725589 0.979623 11.00000 0.15881 0.12113 = 0.12810 0.05271 0.07168 0.04613 AFIX 43 H116 2 0.862075 0.679267 0.999206 11.00000 -1.20000 AFIX 0 PART 1 C125 1 0.407595 -0.021355 0.882361 71.00000 0.06870 0.06907 = 0.05939 -0.01051 0.00590 0.01401 AFIX 43 H125 2 0.440651 -0.077592 0.891763 71.00000 -1.20000 AFIX 0 C126 1 0.461132 0.078964 0.895090 71.00000 0.05665 0.08130 = 0.08209 -0.00941 0.00033 -0.01281 AFIX 43 H126 2 0.529592 0.091715 0.912609 71.00000 -1.20000 AFIX 0 C127 1 0.414841 0.159492 0.882287 71.00000 0.07691 0.05305 = 0.11027 -0.01105 0.02227 -0.01436 AFIX 43 H127 2 0.449356 0.230498 0.890541 71.00000 -1.20000 AFIX 0 C128 1 0.316447 0.135613 0.856996 71.00000 0.07862 0.05645 = 0.16941 0.02676 -0.00594 -0.00474 AFIX 43 H128 2 0.281182 0.189729 0.846834 71.00000 -1.20000 AFIX 0 C129 1 0.270415 0.032834 0.846767 71.00000 0.07067 0.05702 = 0.13438 0.00593 -0.01897 -0.00187 AFIX 43 H129 2 0.200783 0.016978 0.829943 71.00000 -1.20000 AFIX 0 N124 3 0.315113 -0.044802 0.858416 71.00000 0.07115 0.04866 = 0.07350 0.00472 -0.00990 -0.00663 PART 0 PART 2 AFIX 66 C120 1 0.473536 0.064527 0.904360 -71.00000 0.06966 0.08931 = 0.09633 0.01017 -0.01129 -0.00586 AFIX 43 H120 2 0.553333 0.076823 0.908381 -71.00000 -1.20000 AFIX 65 C121 1 0.413157 0.139779 0.920905 -71.00000 0.09980 0.06189 = 0.08724 0.00663 -0.02195 -0.01025 AFIX 43 H121 2 0.451687 0.203506 0.936234 -71.00000 -1.20000 AFIX 65 C122 1 0.296402 0.121788 0.915023 -71.00000 0.10577 0.05759 = 0.11530 -0.01603 -0.01074 0.02354 AFIX 43 H122 2 0.255136 0.173220 0.926331 -71.00000 -1.20000 AFIX 65 C123 1 0.240025 0.028546 0.892594 -71.00000 0.06780 0.04845 = 0.12507 0.00217 -0.00754 0.00677 AFIX 43 H123 2 0.160228 0.016250 0.888574 -71.00000 -1.20000 AFIX 65 N118 3 0.300403 -0.046707 0.876049 -71.00000 0.06622 0.04404 = 0.07395 0.00938 -0.01411 -0.00347 C119 1 0.417158 -0.028718 0.881931 -71.00000 0.05575 0.05738 = 0.09961 0.01794 0.01310 -0.00575 AFIX 43 H119 2 0.458424 -0.080149 0.870623 -71.00000 -1.20000 AFIX 0 PART 0 PART 1 C132 1 0.670807 0.512929 0.102405 51.00000 0.05788 0.14742 = 0.10633 0.07965 0.00772 -0.01399 AFIX 43 H132 2 0.727826 0.519835 0.083752 51.00000 -1.20000 AFIX 0 N130 3 0.544806 0.402458 0.137425 51.00000 0.06204 0.07539 = 0.09177 0.03601 0.02977 0.00847 PART 0 PART 2 C138 1 0.523475 0.482074 0.181176 -51.00000 0.04439 0.06843 = 0.05260 0.01581 0.00241 0.00533 AFIX 43 H138 2 0.480254 0.479776 0.204488 -51.00000 -1.20000 AFIX 0 C139 1 0.573304 0.397877 0.167340 -51.00000 0.06016 0.04773 = 0.04490 0.01063 -0.01513 -0.00223 AFIX 43 H139 2 0.566193 0.336625 0.181268 -51.00000 -1.20000 AFIX 0 C140 1 0.632571 0.403370 0.133648 -51.00000 0.07797 0.04901 = 0.05903 0.00476 -0.00203 0.02620 AFIX 43 H140 2 0.667161 0.345576 0.123683 -51.00000 -1.20000 AFIX 0 C141 1 0.642866 0.492305 0.113809 -51.00000 0.07127 0.06868 = 0.05493 0.02187 0.01258 0.02254 AFIX 43 H141 2 0.684328 0.494615 0.090037 -51.00000 -1.20000 AFIX 0 N136 3 0.595823 0.576712 0.127053 -51.00000 0.04806 0.05122 = 0.07756 0.02812 0.01919 0.00670 PART 0 PART 1 C135 1 0.506235 0.487262 0.153947 51.00000 0.06724 0.07620 = 0.16633 0.05441 0.05133 0.01518 AFIX 43 H135 2 0.447687 0.477836 0.171872 51.00000 -1.20000 AFIX 0 PART 0 PART 2 C137 1 0.537693 0.569899 0.160434 -51.00000 0.04375 0.05633 = 0.06295 0.01097 0.00483 0.01126 AFIX 43 H137 2 0.504473 0.628616 0.170371 -51.00000 -1.20000 AFIX 0 PART 0 PART 1 C133 1 0.628559 0.599757 0.119067 51.00000 0.05159 0.11835 = 0.21318 0.12190 0.00845 -0.00451 AFIX 43 H133 2 0.655723 0.667526 0.111721 51.00000 -1.20000 AFIX 0 C131 1 0.628089 0.415542 0.113530 51.00000 0.06959 0.11198 = 0.09053 0.04287 0.02882 0.00729 AFIX 43 H131 2 0.659969 0.355991 0.103578 51.00000 -1.20000 AFIX 0 C134 1 0.547252 0.587883 0.146258 51.00000 0.06785 0.07801 = 0.24143 0.07907 0.03669 0.01037 AFIX 43 H134 2 0.520093 0.647078 0.159364 51.00000 -1.20000 AFIX 0 PART 0 H8 2 -0.243471 0.175344 0.153864 11.00000 -1.20000 PART 2 H5 2 0.281110 0.735430 0.053551 10.50000 -1.20000 HKLF 4 REM REM R1 = 0.0839 for 15009 Fo > 4sig(Fo) and 0.1013 for all 19903 data REM 1287 parameters refined using 677 restraints END WGHT 0.1705 1.5016 REM Highest difference peak 0.837, deepest hole -0.572, 1-sigma level 0.060 Q1 1 0.2044 0.9791 0.3357 11.00000 0.05 0.84 Q2 1 0.2666 0.9000 0.3087 11.00000 0.05 0.81 Q3 1 0.2568 1.0236 0.3821 11.00000 0.05 0.74 Q4 1 0.8288 0.6548 0.9604 11.00000 0.05 0.56 Q5 1 0.5648 0.7372 0.4241 11.00000 0.05 0.51 Q6 1 0.2410 0.8272 1.0101 11.00000 0.05 0.48 Q7 1 0.9802 0.6559 0.9909 11.00000 0.05 0.46 Q8 1 0.3606 0.7709 0.6451 11.00000 0.05 0.41 Q9 1 0.9539 0.6391 0.9174 11.00000 0.05 0.39 Q10 1 0.2681 0.8316 0.3310 11.00000 0.05 0.38 Q11 1 0.3376 0.7891 0.5662 11.00000 0.05 0.37 Q12 1 0.0111 0.5653 0.9136 11.00000 0.05 0.35 Q13 1 0.0390 0.5904 0.9898 11.00000 0.05 0.33 Q14 1 0.6000 0.6979 0.5002 11.00000 0.05 0.32 Q15 1 0.3655 0.9953 0.6226 11.00000 0.05 0.31 Q16 1 0.4996 0.8001 0.3952 11.00000 0.05 0.31 Q17 1 0.8810 0.8865 1.0033 11.00000 0.05 0.31 Q18 1 1.0460 0.8618 1.0008 11.00000 0.05 0.31 Q19 1 0.4011 0.8993 0.6779 11.00000 0.05 0.30 Q20 1 0.3251 1.0050 0.5461 11.00000 0.05 0.30 REM The information below was added by Olex2. REM REM R1 = 0.0839 for 15009 Fo > 4sig(Fo) and 0.1013 for all 19906 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.84, deepest hole -0.57 REM Mean Shift 0, Max Shift 0. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1013 REM R1_gt = 0.0839 REM wR_ref = 0.2780 REM GOOF = 1.090 REM Shift_max = 0 REM Shift_mean = 0 REM Reflections_all = 19906 REM Reflections_gt = 15009 REM Parameters = n/a REM Hole = 0.84 REM Peak = -0.57 REM Flack = n/a ; #END Tags that were not found in dictionaries loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, -y, -z' 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 O1 O 0.36803(12) 0.70372(13) 0.27132(4) 0.0428(4) Uani 1 1 d D . . O2 O 0.08946(12) 0.64694(11) 0.25358(4) 0.0359(3) Uani 1 1 d . . . O3 O -0.06912(12) 0.82812(12) 0.26723(4) 0.0354(3) Uani 1 1 d . . . O4 O 0.21340(14) 0.90324(14) 0.26741(5) 0.0477(4) Uani 1 1 d . . . O5 O 0.2952(2) 0.7506(2) 0.07898(6) 0.0815(7) Uani 1 1 d D . . O6 O 0.2033(2) 0.58947(18) 0.07915(6) 0.0711(6) Uani 1 1 d D . . H6 H 0.184(6) 0.595(6) 0.0543(10) 0.085 Uiso 0.50 1 d PD A 1 O7 O -0.0559(2) 0.17365(14) 0.17022(7) 0.0677(5) Uani 1 1 d . . . O8 O -0.2187(2) 0.23495(16) 0.16663(7) 0.0705(6) Uani 1 1 d D . . O9 O -0.0913(3) 0.6960(2) 0.07239(6) 0.1009(10) Uani 1 1 d . . . O10 O 0.0041(3) 0.8567(2) 0.07726(6) 0.0995(10) Uani 1 1 d D . . H10 H -0.010(4) 0.844(3) 0.0509(5) 0.119 Uiso 1 1 d D . . O11 O 0.3097(3) 1.2895(2) 0.16858(12) 0.0579(8) Uani 0.678(5) 1 d PDU B 1 O11B O 0.2575(6) 1.2641(5) 0.1419(3) 0.066(2) Uani 0.322(5) 1 d PDU B 2 O12 O 0.4674(3) 1.2218(2) 0.16294(12) 0.0692(11) Uani 0.678(5) 1 d PDU B 1 H12 H 0.491(5) 1.277(3) 0.1536(17) 0.083 Uiso 0.678(5) 1 d PD B 1 O12B O 0.4030(5) 1.1834(4) 0.12766(17) 0.0529(16) Uani 0.322(5) 1 d PDU B 2 H12B H 0.3945 1.2053 0.1044 0.079 Uiso 0.322(5) 1 calc PR B 2 C1 C 0.36382(18) 0.78629(19) 0.20872(7) 0.0426(5) Uani 1 1 d . . . C2 C 0.3354(2) 0.7784(2) 0.16594(7) 0.0459(5) Uani 1 1 d . C . H2 H 0.3527 0.8384 0.1517 0.055 Uiso 1 1 calc R . . C3 C 0.28213(19) 0.6837(2) 0.14394(7) 0.0439(5) Uani 1 1 d . . . C4 C 0.25138(18) 0.59743(18) 0.16485(6) 0.0402(4) Uani 1 1 d . C . H4 H 0.2119 0.5338 0.1497 0.048 Uiso 1 1 calc R . . C5 C 0.27745(17) 0.60259(18) 0.20769(6) 0.0385(4) Uani 1 1 d . . . C6 C 0.33679(17) 0.69709(18) 0.22886(6) 0.0392(4) Uani 1 1 d . C . C7 C 0.23650(19) 0.50813(18) 0.22964(6) 0.0407(5) Uani 1 1 d . C . H7A H 0.2730 0.4481 0.2194 0.049 Uiso 1 1 calc R . . H7B H 0.2577 0.5253 0.2600 0.049 Uiso 1 1 calc R . . C8 C 0.10988(19) 0.47731(17) 0.22167(6) 0.0376(4) Uani 1 1 d . . . C9 C 0.0600(2) 0.37838(17) 0.20248(6) 0.0421(5) Uani 1 1 d . C . H9 H 0.1053 0.3264 0.1956 0.051 Uiso 1 1 calc R . . C10 C -0.0564(2) 0.35482(17) 0.19330(6) 0.0427(5) Uani 1 1 d . . . C11 C -0.12212(19) 0.43320(18) 0.20020(6) 0.0412(5) Uani 1 1 d . C . H11 H -0.2006 0.4180 0.1920 0.049 Uiso 1 1 calc R . . C12 C -0.07451(18) 0.53351(17) 0.21893(6) 0.0371(4) Uani 1 1 d . . . C13 C 0.04050(18) 0.55168(16) 0.23205(6) 0.0349(4) Uani 1 1 d . C . C14 C -0.14378(18) 0.62156(18) 0.22313(6) 0.0397(4) Uani 1 1 d . C . H14A H -0.1474 0.6446 0.2531 0.048 Uiso 1 1 calc R . . H14B H -0.2214 0.5944 0.2106 0.048 Uiso 1 1 calc R . . C15 C -0.09602(17) 0.71570(17) 0.20216(6) 0.0376(4) Uani 1 1 d . . . C16 C -0.0872(2) 0.70452(19) 0.15940(6) 0.0448(5) Uani 1 1 d . C . H16 H -0.1121 0.6379 0.1434 0.054 Uiso 1 1 calc R . . C17 C -0.0424(2) 0.7896(2) 0.13980(7) 0.0516(6) Uani 1 1 d . . . C18 C -0.0003(2) 0.88591(19) 0.16338(7) 0.0482(5) Uani 1 1 d . C . H18 H 0.0342 0.9428 0.1501 0.058 Uiso 1 1 calc R . . C19 C -0.00804(19) 0.89970(17) 0.20615(6) 0.0389(4) Uani 1 1 d . . . C20 C -0.05864(17) 0.81443(17) 0.22470(6) 0.0347(4) Uani 1 1 d . C . C21 C 0.0421(2) 1.00429(17) 0.23161(6) 0.0428(5) Uani 1 1 d . C . H21A H 0.0010 1.0603 0.2232 0.051 Uiso 1 1 calc R . . H21B H 0.0350 0.9993 0.2616 0.051 Uiso 1 1 calc R . . C22 C 0.1646(2) 1.03136(18) 0.22432(7) 0.0452(5) Uani 1 1 d . . . C23 C 0.2020(3) 1.10925(19) 0.20006(9) 0.0589(7) Uani 1 1 d . B . H23 H 0.1520 1.1537 0.1908 0.071 Uiso 1 1 calc R . . C24 C 0.3122(3) 1.1230(2) 0.18909(12) 0.0737(10) Uani 1 1 d D . . C25 C 0.3821(3) 1.0531(2) 0.19930(10) 0.0663(8) Uani 1 1 d . B . H25 H 0.4543 1.0583 0.1892 0.080 Uiso 1 1 calc R . . C26 C 0.3488(2) 0.97562(19) 0.22398(8) 0.0510(6) Uani 1 1 d . . . C27 C 0.2420(2) 0.97212(18) 0.23890(7) 0.0451(5) Uani 1 1 d . B . C28 C 0.4188(2) 0.8924(2) 0.23252(8) 0.0524(6) Uani 1 1 d . B . H28A H 0.4260 0.8867 0.2628 0.063 Uiso 1 1 calc R . . H28B H 0.4951 0.9123 0.2237 0.063 Uiso 1 1 calc R . . C29 C 0.4844(3) 0.6940(5) 0.27804(14) 0.0588(13) Uani 0.785(6) 1 d PDU C 1 H29A H 0.5274 0.7276 0.2568 0.071 Uiso 0.785(6) 1 calc PR C 1 H29B H 0.4926 0.6187 0.2756 0.071 Uiso 0.785(6) 1 calc PR C 1 C29B C 0.4619(13) 0.6525(15) 0.2860(4) 0.050(4) Uani 0.215(6) 1 d PDU C 2 H29C H 0.5316 0.6857 0.2752 0.060 Uiso 0.215(6) 1 calc PR C 2 H29D H 0.4469 0.5774 0.2741 0.060 Uiso 0.215(6) 1 calc PR C 2 C30 C 0.5291(3) 0.7473(4) 0.32119(9) 0.0596(10) Uani 0.785(6) 1 d PDU C 1 H30A H 0.5119 0.8199 0.3239 0.072 Uiso 0.785(6) 1 calc PR C 1 H30B H 0.6120 0.7526 0.3238 0.072 Uiso 0.785(6) 1 calc PR C 1 C30B C 0.4811(10) 0.6591(10) 0.3333(4) 0.053(3) Uani 0.215(6) 1 d PDU C 2 H30C H 0.4107 0.6285 0.3442 0.064 Uiso 0.215(6) 1 calc PR C 2 H30D H 0.5393 0.6164 0.3405 0.064 Uiso 0.215(6) 1 calc PR C 2 C31 C 0.4838(3) 0.6936(3) 0.35732(10) 0.0526(9) Uani 0.785(6) 1 d PDU C 1 H31A H 0.4912 0.6182 0.3531 0.063 Uiso 0.785(6) 1 calc PR C 1 H31B H 0.4029 0.6982 0.3580 0.063 Uiso 0.785(6) 1 calc PR C 1 C31B C 0.5172(11) 0.7691(11) 0.3540(3) 0.054(3) Uani 0.215(6) 1 d PDU C 2 H31C H 0.4715 0.8158 0.3407 0.065 Uiso 0.215(6) 1 calc PR C 2 H31D H 0.5967 0.7925 0.3493 0.065 Uiso 0.215(6) 1 calc PR C 2 C32 C 0.5468(3) 0.7445(4) 0.39886(10) 0.0646(12) Uani 0.785(6) 1 d PDU C 1 H32A H 0.6284 0.7470 0.3967 0.077 Uiso 0.785(6) 1 calc PR C 1 H32B H 0.5330 0.8181 0.4039 0.077 Uiso 0.785(6) 1 calc PR C 1 C32B C 0.5057(14) 0.7820(13) 0.4020(4) 0.0646(12) Uani 0.215(6) 1 d PDU C 2 H32C H 0.4313 0.8035 0.4051 0.077 Uiso 0.215(6) 1 calc PR C 2 H32D H 0.5622 0.8438 0.4138 0.077 Uiso 0.215(6) 1 calc PR C 2 C33 C 0.5156(3) 0.6904(3) 0.43506(9) 0.0818(10) Uani 1 1 d D . . H33A H 0.5318 0.6176 0.4302 0.098 Uiso 0.785(6) 1 calc PR C 1 H33B H 0.4334 0.6855 0.4363 0.098 Uiso 0.785(6) 1 calc PR C 1 H33C H 0.4394 0.6539 0.4387 0.098 Uiso 0.215(6) 1 calc PR C 2 H33D H 0.5587 0.6373 0.4229 0.098 Uiso 0.215(6) 1 calc PR C 2 C34 C 0.5727(3) 0.7400(4) 0.47675(9) 0.0875(12) Uani 1 1 d . C . H34A H 0.5479 0.8088 0.4834 0.105 Uiso 1 1 calc R . . H34B H 0.6547 0.7541 0.4744 0.105 Uiso 1 1 calc R . . C35 C 0.5525(3) 0.6773(3) 0.51265(9) 0.0809(10) Uani 1 1 d . . . H35A H 0.4704 0.6624 0.5148 0.097 Uiso 1 1 calc R C . H35B H 0.5781 0.6089 0.5061 0.097 Uiso 1 1 calc R . . C36 C 0.6083(3) 0.7273(4) 0.55430(9) 0.0830(11) Uani 1 1 d . C . H36A H 0.5830 0.7960 0.5607 0.100 Uiso 1 1 calc R . . H36B H 0.6904 0.7417 0.5522 0.100 Uiso 1 1 calc R . . C37 C 0.5874(3) 0.6651(3) 0.59021(9) 0.0773(9) Uani 1 1 d . . . H37A H 0.5052 0.6493 0.5918 0.093 Uiso 1 1 calc R C . H37B H 0.6141 0.5970 0.5840 0.093 Uiso 1 1 calc R . . C38 C 0.6407(3) 0.7149(3) 0.63209(9) 0.0743(9) Uani 1 1 d . C . H38A H 0.7232 0.7276 0.6308 0.089 Uiso 1 1 calc R . . H38B H 0.6170 0.7846 0.6377 0.089 Uiso 1 1 calc R . . C39 C 0.6165(4) 0.6562(3) 0.66829(10) 0.0794(10) Uani 1 1 d . . . H39A H 0.6430 0.5876 0.6633 0.095 Uiso 1 1 calc R C . H39B H 0.5340 0.6412 0.6691 0.095 Uiso 1 1 calc R . . C40 C 0.6672(3) 0.7090(3) 0.71009(9) 0.0724(8) Uani 1 1 d . C . H40A H 0.6381 0.6677 0.7317 0.109 Uiso 1 1 calc R . . H40B H 0.6476 0.7798 0.7146 0.109 Uiso 1 1 calc R . . H40C H 0.7491 0.7140 0.7115 0.109 Uiso 1 1 calc R . . C41 C 0.06615(18) 0.65843(17) 0.29653(6) 0.0381(4) Uani 1 1 d . . . H41A H -0.0148 0.6330 0.2982 0.046 Uiso 1 1 calc R . . H41B H 0.0816 0.7342 0.3075 0.046 Uiso 1 1 calc R . . C42 C 0.13430(19) 0.59925(17) 0.32399(6) 0.0395(4) Uani 1 1 d . . . H42A H 0.2155 0.6238 0.3226 0.047 Uiso 1 1 calc R . . H42B H 0.1179 0.5231 0.3138 0.047 Uiso 1 1 calc R . . C43 C 0.10580(19) 0.61706(19) 0.36893(6) 0.0423(5) Uani 1 1 d . . . H43A H 0.1170 0.6938 0.3779 0.051 Uiso 1 1 calc R . . H43B H 0.0252 0.5891 0.3700 0.051 Uiso 1 1 calc R . . C44 C 0.1747(2) 0.56632(19) 0.39966(7) 0.0474(5) Uani 1 1 d . . . H44A H 0.1629 0.4894 0.3911 0.057 Uiso 1 1 calc R . . H44B H 0.2554 0.5938 0.3986 0.057 Uiso 1 1 calc R . . C45 C 0.1444(2) 0.5868(2) 0.44414(7) 0.0479(5) Uani 1 1 d . . . H45A H 0.1544 0.6639 0.4521 0.057 Uiso 1 1 calc R . . H45B H 0.0638 0.5585 0.4449 0.057 Uiso 1 1 calc R . . C46 C 0.2115(3) 0.5400(2) 0.47632(7) 0.0535(6) Uani 1 1 d . . . H46A H 0.2923 0.5678 0.4757 0.064 Uiso 1 1 calc R . . H46B H 0.2009 0.4627 0.4688 0.064 Uiso 1 1 calc R . . C47 C 0.1789(2) 0.5635(2) 0.52027(7) 0.0509(6) Uani 1 1 d . . . H47A H 0.1881 0.6409 0.5273 0.061 Uiso 1 1 calc R . . H47B H 0.0982 0.5350 0.5207 0.061 Uiso 1 1 calc R . . C48 C 0.2449(3) 0.5195(2) 0.55385(7) 0.0568(6) Uani 1 1 d . . . H48A H 0.3259 0.5470 0.5535 0.068 Uiso 1 1 calc R . . H48B H 0.2346 0.4419 0.5474 0.068 Uiso 1 1 calc R . . C49 C 0.2104(2) 0.5467(2) 0.59727(7) 0.0508(6) Uani 1 1 d . . . H49A H 0.2170 0.6242 0.6030 0.061 Uiso 1 1 calc R . . H49B H 0.1303 0.5163 0.5978 0.061 Uiso 1 1 calc R . . C50 C 0.2780(3) 0.5085(2) 0.63194(7) 0.0554(6) Uani 1 1 d . . . H50A H 0.3586 0.5363 0.6308 0.066 Uiso 1 1 calc R . . H50B H 0.2686 0.4307 0.6271 0.066 Uiso 1 1 calc R . . C51 C 0.2453(2) 0.5407(2) 0.67522(7) 0.0521(6) Uani 1 1 d . . . H51A H 0.1673 0.5066 0.6774 0.062 Uiso 1 1 calc R . . H51B H 0.2470 0.6179 0.6791 0.062 Uiso 1 1 calc R . . C52 C 0.3217(2) 0.5116(3) 0.70989(8) 0.0599(7) Uani 1 1 d . . . H52A H 0.2965 0.5347 0.7369 0.090 Uiso 1 1 calc R . . H52B H 0.3990 0.5463 0.7083 0.090 Uiso 1 1 calc R . . H52C H 0.3190 0.4351 0.7068 0.090 Uiso 1 1 calc R . . C53 C -0.17070(19) 0.8653(2) 0.27736(6) 0.0436(5) Uani 1 1 d . . . H53A H -0.2352 0.8069 0.2717 0.052 Uiso 1 1 calc R . . H53B H -0.1851 0.9214 0.2602 0.052 Uiso 1 1 calc R . . C54 C -0.1565(2) 0.9079(2) 0.32304(7) 0.0498(6) Uani 1 1 d . . . H54A H -0.2256 0.9354 0.3302 0.060 Uiso 1 1 calc R . . H54B H -0.0937 0.9679 0.3276 0.060 Uiso 1 1 calc R . . C55 C -0.13359(19) 0.82899(19) 0.35266(6) 0.0422(5) Uani 1 1 d . . . H55A H -0.0638 0.8020 0.3461 0.051 Uiso 1 1 calc R . . H55B H -0.1961 0.7686 0.3483 0.051 Uiso 1 1 calc R . . C56 C -0.1212(2) 0.8760(2) 0.39815(7) 0.0526(6) Uani 1 1 d . . . H56A H -0.0588 0.9364 0.4022 0.063 Uiso 1 1 calc R . . H56B H -0.1909 0.9036 0.4044 0.063 Uiso 1 1 calc R . . C57 C -0.0988(2) 0.8011(2) 0.42914(6) 0.0490(5) Uani 1 1 d . . . H57A H -0.0295 0.7729 0.4228 0.059 Uiso 1 1 calc R . . H57B H -0.1616 0.7410 0.4254 0.059 Uiso 1 1 calc R . . C58 C -0.0853(2) 0.8497(2) 0.47432(7) 0.0540(6) Uani 1 1 d . . . H58A H -0.0215 0.9088 0.4781 0.065 Uiso 1 1 calc R . . H58B H -0.1540 0.8793 0.4803 0.065 Uiso 1 1 calc R . . C59 C -0.0653(3) 0.7756(2) 0.50569(7) 0.0560(6) Uani 1 1 d . . . H59A H 0.0032 0.7457 0.4996 0.067 Uiso 1 1 calc R . . H59B H -0.1292 0.7165 0.5020 0.067 Uiso 1 1 calc R . . C60 C -0.0514(2) 0.8236(2) 0.55091(7) 0.0531(6) Uani 1 1 d . . . H60A H 0.0131 0.8821 0.5548 0.064 Uiso 1 1 calc R . . H60B H -0.1195 0.8542 0.5570 0.064 Uiso 1 1 calc R . . C61 C -0.0330(3) 0.7487(2) 0.58192(7) 0.0623(7) Uani 1 1 d . . . H61A H 0.0350 0.7181 0.5756 0.075 Uiso 1 1 calc R . . H61B H -0.0975 0.6902 0.5778 0.075 Uiso 1 1 calc R . . C62 C -0.0189(2) 0.7943(2) 0.62722(7) 0.0516(6) Uani 1 1 d . . . H62A H 0.0456 0.8528 0.6314 0.062 Uiso 1 1 calc R . . H62B H -0.0870 0.8245 0.6337 0.062 Uiso 1 1 calc R . . C63 C -0.0001(3) 0.7179(3) 0.65754(8) 0.0731(9) Uani 1 1 d . . . H63A H 0.0680 0.6878 0.6511 0.088 Uiso 1 1 calc R . . H63B H -0.0645 0.6594 0.6533 0.088 Uiso 1 1 calc R . . C64 C 0.0139(3) 0.7632(3) 0.70292(8) 0.0690(8) Uani 1 1 d . . . H64A H 0.0246 0.7075 0.7203 0.103 Uiso 1 1 calc R . . H64B H -0.0535 0.7922 0.7100 0.103 Uiso 1 1 calc R . . H64C H 0.0795 0.8192 0.7080 0.103 Uiso 1 1 calc R . . C65 C 0.1882(5) 0.9459(5) 0.30724(15) 0.0566(9) Uani 0.529(5) 1 d PU D 1 H65A H 0.1068 0.9256 0.3097 0.068 Uiso 0.529(5) 1 calc PR D 1 H65B H 0.2049 1.0237 0.3095 0.068 Uiso 0.529(5) 1 calc PR D 1 C65B C 0.2575(6) 0.9713(5) 0.30862(17) 0.0566(9) Uani 0.471(5) 1 d PU D 2 H65C H 0.3367 1.0035 0.3073 0.068 Uiso 0.471(5) 1 calc PR D 2 H65D H 0.2128 1.0288 0.3133 0.068 Uiso 0.471(5) 1 calc PR D 2 C66 C 0.2504(4) 0.9112(3) 0.34127(9) 0.0804(10) Uani 1 1 d . . . H66A H 0.3288 0.9164 0.3338 0.096 Uiso 0.529(5) 1 calc PR D 1 H66B H 0.2215 0.8351 0.3405 0.096 Uiso 0.529(5) 1 calc PR D 1 H66C H 0.3099 0.8668 0.3389 0.096 Uiso 0.471(5) 1 calc PR D 2 H66D H 0.1777 0.8627 0.3357 0.096 Uiso 0.471(5) 1 calc PR D 2 C67 C 0.2579(4) 0.9546(3) 0.38443(9) 0.0931(13) Uani 1 1 d DU D . H67C H 0.1802 0.9607 0.3909 0.112 Uiso 0.429(16) 1 calc PR E 2 H67D H 0.2993 1.0274 0.3863 0.112 Uiso 0.429(16) 1 calc PR E 2 H67A H 0.3302 1.0038 0.3891 0.112 Uiso 0.571(16) 1 calc PR E 1 H67B H 0.1985 0.9993 0.3860 0.112 Uiso 0.571(16) 1 calc PR E 1 C68 C 0.2523(12) 0.9029(7) 0.4197(2) 0.082(3) Uani 0.571(16) 1 d PDU D 1 H68A H 0.2878 0.8399 0.4131 0.098 Uiso 0.571(16) 1 calc PR E 1 H68B H 0.1714 0.8764 0.4208 0.098 Uiso 0.571(16) 1 calc PR E 1 C68B C 0.3073(9) 0.9072(7) 0.41823(19) 0.046(2) Uani 0.429(16) 1 d PDU D 2 H68C H 0.3891 0.9153 0.4155 0.055 Uiso 0.429(16) 1 calc PR E 2 H68D H 0.2780 0.8308 0.4133 0.055 Uiso 0.429(16) 1 calc PR E 2 C69 C 0.2934(4) 0.9424(3) 0.46153(9) 0.0826(10) Uani 1 1 d DU . . H69C H 0.2116 0.9372 0.4639 0.099 Uiso 0.429(16) 1 calc PR E 2 H69D H 0.3256 1.0182 0.4668 0.099 Uiso 0.429(16) 1 calc PR E 2 H69A H 0.2579 1.0053 0.4685 0.099 Uiso 0.571(16) 1 calc PR E 1 H69B H 0.3745 0.9687 0.4609 0.099 Uiso 0.571(16) 1 calc PR E 1 C70 C 0.2851(11) 0.8853(6) 0.4968(2) 0.074(2) Uani 0.571(16) 1 d PDU E 1 H70A H 0.3203 0.8221 0.4899 0.089 Uiso 0.571(16) 1 calc PR E 1 H70B H 0.2040 0.8594 0.4977 0.089 Uiso 0.571(16) 1 calc PR E 1 C70B C 0.3394(9) 0.8923(8) 0.4957(2) 0.048(2) Uani 0.429(16) 1 d PDU E 2 H70C H 0.3067 0.8166 0.4905 0.057 Uiso 0.429(16) 1 calc PR E 2 H70D H 0.4210 0.8969 0.4930 0.057 Uiso 0.429(16) 1 calc PR E 2 C71 C 0.3275(4) 0.9262(3) 0.53872(9) 0.0833(11) Uani 1 1 d D . . H71C H 0.3799 0.9936 0.5456 0.100 Uiso 0.429(16) 1 calc PR E 2 H71D H 0.2509 0.9443 0.5389 0.100 Uiso 0.429(16) 1 calc PR E 2 H71A H 0.4030 0.9664 0.5365 0.100 Uiso 0.571(16) 1 calc PR E 1 H71B H 0.2801 0.9792 0.5473 0.100 Uiso 0.571(16) 1 calc PR E 1 C72 C 0.3408(5) 0.8710(3) 0.57382(10) 0.0965(14) Uani 1 1 d D E . H72A H 0.2725 0.8169 0.5717 0.116 Uiso 1 1 calc R . . H72B H 0.4037 0.8321 0.5684 0.116 Uiso 1 1 calc R . . C73 C 0.3596(4) 0.9113(3) 0.61647(10) 0.0881(12) Uani 1 1 d D . . H73A H 0.3011 0.9558 0.6214 0.106 Uiso 1 1 calc R E . H73B H 0.4320 0.9601 0.6193 0.106 Uiso 1 1 calc R . . C74 C 0.3639(4) 0.8534(3) 0.65158(10) 0.0858(11) Uani 1 1 d D E . H74A H 0.4259 0.8124 0.6478 0.103 Uiso 1 1 calc R . . H74B H 0.2938 0.8013 0.6480 0.103 Uiso 1 1 calc R . . C75 C 0.3771(5) 0.8955(3) 0.69472(11) 0.1043(15) Uani 1 1 d D . . H75A H 0.3179 0.9398 0.6985 0.125 Uiso 1 1 calc R E . H75B H 0.4497 0.9442 0.6990 0.125 Uiso 1 1 calc R . . C76 C 0.3753(5) 0.8340(4) 0.72905(11) 0.1072(16) Uani 1 1 d D E . H76A H 0.3532 0.8745 0.7536 0.161 Uiso 1 1 calc R . . H76B H 0.4503 0.8166 0.7354 0.161 Uiso 1 1 calc R . . H76C H 0.3211 0.7689 0.7216 0.161 Uiso 1 1 calc R . . C77 C 0.2586(2) 0.6757(3) 0.09768(8) 0.0590(7) Uani 1 1 d . C . C78 C -0.1091(3) 0.24608(19) 0.17559(7) 0.0519(6) Uani 1 1 d . C . C79 C -0.0426(4) 0.7782(3) 0.09348(8) 0.0830(11) Uani 1 1 d D C . C80 C 0.3639(3) 1.2200(3) 0.17337(13) 0.0482(9) Uani 0.678(5) 1 d PDU B 1 C80B C 0.3140(7) 1.1951(6) 0.1487(2) 0.0473(18) Uani 0.322(5) 1 d PDU B 2 C102 C 0.0660(4) 0.5350(4) 0.93225(12) 0.0688(18) Uani 0.50 1 d PGDU F 1 H102 H 0.0185 0.4802 0.9144 0.083 Uiso 0.50 1 calc PR F 1 C101 C 0.0970(4) 0.5206(3) 0.97313(12) 0.0641(15) Uani 0.50 1 d PGDU F 1 H101 H 0.0707 0.4560 0.9833 0.077 Uiso 0.50 1 calc PR F 1 N100 N 0.1665(5) 0.6008(4) 0.99920(10) 0.0616(17) Uani 0.50 1 d PGDU F 1 C105 C 0.2050(6) 0.6953(4) 0.98437(13) 0.064(2) Uani 0.50 1 d PGDU F 1 H105 H 0.2525 0.7501 1.0022 0.077 Uiso 0.50 1 calc PR F 1 C104 C 0.1740(5) 0.7098(3) 0.94349(14) 0.0731(17) Uani 0.50 1 d PGDU F 1 H104 H 0.2003 0.7744 0.9334 0.088 Uiso 0.50 1 calc PR F 1 C103 C 0.1045(5) 0.6296(4) 0.91743(10) 0.0642(16) Uani 0.50 1 d PGDU F 1 H103 H 0.0833 0.6395 0.8895 0.077 Uiso 0.50 1 calc PR F 1 C109 C 0.1183(19) 0.6484(13) 0.9213(5) 0.205(8) Uani 0.50 1 d PDU G 2 H109 H 0.0858 0.6322 0.8933 0.246 Uiso 0.50 1 calc PR G 2 C110 C 0.1860(15) 0.7513(14) 0.9305(3) 0.201(7) Uani 0.50 1 d PDU G 2 H110 H 0.1970 0.8017 0.9113 0.242 Uiso 0.50 1 calc PR G 2 C111 C 0.2335(12) 0.7661(11) 0.9722(3) 0.137(4) Uani 0.50 1 d PDU G 2 H111 H 0.2812 0.8304 0.9827 0.164 Uiso 0.50 1 calc PR G 2 N106 N 0.2121(12) 0.6898(10) 0.9977(3) 0.124(4) Uani 0.50 1 d PDU G 2 C107 C 0.1488(14) 0.5974(13) 0.9868(4) 0.115(4) Uani 0.50 1 d PDU G 2 H107 H 0.1409 0.5487 1.0067 0.138 Uiso 0.50 1 calc PR G 2 C108 C 0.0915(15) 0.5675(11) 0.9464(3) 0.135(4) Uani 0.50 1 d PDU G 2 H108 H 0.0426 0.5029 0.9376 0.162 Uiso 0.50 1 calc PR G 2 N115 N 0.9533(5) 0.8164(4) 0.99032(15) 0.1343(17) Uani 1 1 d DU . . C114 C 0.9947(9) 0.8843(6) 0.96748(19) 0.176(3) Uani 1 1 d DU . . H114 H 1.0453 0.9461 0.9789 0.211 Uiso 1 1 calc R . . C113 C 0.9630(7) 0.8634(6) 0.9268(2) 0.159(3) Uani 1 1 d DU . . H113 H 0.9929 0.9128 0.9092 0.191 Uiso 1 1 calc R . . C112 C 0.8902(6) 0.7759(5) 0.90833(14) 0.136(2) Uani 1 1 d DU . . H112 H 0.8682 0.7670 0.8792 0.164 Uiso 1 1 calc R . . C117 C 0.8502(7) 0.7016(6) 0.9331(2) 0.154(2) Uani 1 1 d DU . . H117 H 0.8023 0.6381 0.9217 0.185 Uiso 1 1 calc R . . C116 C 0.8860(6) 0.7256(5) 0.97962(19) 0.1278(19) Uani 1 1 d DU . . H116 H 0.8621 0.6793 0.9992 0.153 Uiso 1 1 calc R . . C125 C 0.4076(6) -0.0214(7) 0.8824(2) 0.067(3) Uani 0.634(5) 1 d PDU H 1 H125 H 0.4407 -0.0776 0.8918 0.080 Uiso 0.634(5) 1 calc PR H 1 C126 C 0.4611(6) 0.0790(6) 0.8951(3) 0.0777(19) Uani 0.634(5) 1 d PDU H 1 H126 H 0.5296 0.0917 0.9126 0.093 Uiso 0.634(5) 1 calc PR H 1 C127 C 0.4148(5) 0.1595(4) 0.8823(2) 0.0836(17) Uani 0.634(5) 1 d PDU H 1 H127 H 0.4494 0.2305 0.8905 0.100 Uiso 0.634(5) 1 calc PR H 1 C128 C 0.3164(5) 0.1356(5) 0.8570(3) 0.103(2) Uani 0.634(5) 1 d PDU H 1 H128 H 0.2812 0.1897 0.8468 0.124 Uiso 0.634(5) 1 calc PR H 1 C129 C 0.2704(5) 0.0328(4) 0.8468(2) 0.091(2) Uani 0.634(5) 1 d PDU H 1 H129 H 0.2008 0.0170 0.8299 0.109 Uiso 0.634(5) 1 calc PR H 1 N124 N 0.3151(5) -0.0448(4) 0.85842(18) 0.0672(15) Uani 0.634(5) 1 d PDU H 1 C120 C 0.4735(5) 0.0645(8) 0.9044(4) 0.088(5) Uani 0.366(5) 1 d PGDU H 2 H120 H 0.5533 0.0768 0.9084 0.106 Uiso 0.366(5) 1 calc PR H 2 C121 C 0.4132(7) 0.1398(5) 0.9209(3) 0.087(3) Uani 0.366(5) 1 d PGDU H 2 H121 H 0.4517 0.2035 0.9362 0.105 Uiso 0.366(5) 1 calc PR H 2 C122 C 0.2964(7) 0.1218(5) 0.9150(3) 0.095(3) Uani 0.366(5) 1 d PGDU H 2 H122 H 0.2551 0.1732 0.9263 0.114 Uiso 0.366(5) 1 calc PR H 2 C123 C 0.2400(5) 0.0285(5) 0.8926(3) 0.082(3) Uani 0.366(5) 1 d PGDU H 2 H123 H 0.1602 0.0163 0.8886 0.099 Uiso 0.366(5) 1 calc PR H 2 N118 N 0.3004(7) -0.0467(5) 0.8760(2) 0.064(2) Uani 0.366(5) 1 d PGDU H 2 C119 C 0.4172(7) -0.0287(7) 0.8819(4) 0.072(5) Uani 0.366(5) 1 d PGDU H 2 H119 H 0.4584 -0.0801 0.8706 0.086 Uiso 0.366(5) 1 calc PR H 2 C132 C 0.6708(6) 0.5129(7) 0.1024(3) 0.102(2) Uani 0.727(8) 1 d PDU I 1 H132 H 0.7278 0.5198 0.0838 0.123 Uiso 0.727(8) 1 calc PR I 1 N130 N 0.5448(3) 0.4025(3) 0.13742(15) 0.0736(14) Uani 0.727(8) 1 d PDU I 1 C138 C 0.5235(8) 0.4821(8) 0.1812(4) 0.055(3) Uani 0.273(8) 1 d PDU I 2 H138 H 0.4803 0.4798 0.2045 0.066 Uiso 0.273(8) 1 calc PR I 2 C139 C 0.5733(7) 0.3979(7) 0.1673(3) 0.053(3) Uani 0.273(8) 1 d PDU I 2 H139 H 0.5662 0.3366 0.1813 0.063 Uiso 0.273(8) 1 calc PR I 2 C140 C 0.6326(11) 0.4034(9) 0.1336(4) 0.061(3) Uani 0.273(8) 1 d PDU I 2 H140 H 0.6672 0.3456 0.1237 0.073 Uiso 0.273(8) 1 calc PR I 2 C141 C 0.6429(14) 0.4923(13) 0.1138(4) 0.062(3) Uani 0.273(8) 1 d PDU I 2 H141 H 0.6843 0.4946 0.0900 0.075 Uiso 0.273(8) 1 calc PR I 2 N136 N 0.5958(11) 0.5767(10) 0.1271(3) 0.057(3) Uani 0.273(8) 1 d PDU I 2 C135 C 0.5062(5) 0.4873(5) 0.1539(3) 0.098(2) Uani 0.727(8) 1 d PDU I 1 H135 H 0.4477 0.4778 0.1719 0.117 Uiso 0.727(8) 1 calc PR I 1 C137 C 0.5377(13) 0.5699(12) 0.1604(4) 0.054(3) Uani 0.273(8) 1 d PDU I 2 H137 H 0.5045 0.6286 0.1704 0.064 Uiso 0.273(8) 1 calc PR I 2 C133 C 0.6286(6) 0.5998(7) 0.1191(3) 0.122(4) Uani 0.727(8) 1 d PDU I 1 H133 H 0.6557 0.6675 0.1117 0.147 Uiso 0.727(8) 1 calc PR I 1 C131 C 0.6281(5) 0.4155(7) 0.1135(2) 0.0881(19) Uani 0.727(8) 1 d PDU I 1 H131 H 0.6600 0.3560 0.1036 0.106 Uiso 0.727(8) 1 calc PR I 1 C134 C 0.5473(8) 0.5879(7) 0.1463(4) 0.124(4) Uani 0.727(8) 1 d PDU I 1 H134 H 0.5201 0.6471 0.1594 0.148 Uiso 0.727(8) 1 calc PR I 1 H8 H -0.243(5) 0.175(2) 0.1539(16) 0.148 Uiso 1 1 d D . . H5 H 0.281(10) 0.735(9) 0.0536(8) 0.148 Uiso 0.50 1 d PD J 2 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 O1 0.0382(7) 0.0586(9) 0.0297(7) -0.0009(6) 0.0000(6) 0.0075(7) O2 0.0412(7) 0.0371(7) 0.0273(6) 0.0037(5) 0.0012(5) 0.0013(6) O3 0.0381(7) 0.0468(8) 0.0229(6) 0.0082(5) 0.0057(5) 0.0078(6) O4 0.0537(9) 0.0582(10) 0.0300(7) 0.0068(7) 0.0066(6) 0.0029(8) O5 0.1099(18) 0.0822(15) 0.0409(10) 0.0204(10) -0.0054(11) -0.0231(14) O6 0.0917(15) 0.0762(14) 0.0342(8) 0.0063(9) -0.0105(9) -0.0133(12) O7 0.0924(15) 0.0375(9) 0.0679(12) 0.0056(8) -0.0071(10) 0.0014(9) O8 0.0734(13) 0.0488(11) 0.0773(14) -0.0030(10) -0.0085(11) -0.0123(10) O9 0.177(3) 0.0859(17) 0.0302(9) -0.0043(10) 0.0069(13) 0.0016(18) O10 0.172(3) 0.0943(18) 0.0321(10) 0.0130(11) 0.0313(13) 0.0065(18) O11 0.0583(17) 0.0527(16) 0.069(2) 0.0274(15) 0.0203(15) 0.0081(13) O11B 0.072(4) 0.057(4) 0.081(5) 0.037(4) 0.025(4) 0.015(3) O12 0.0671(19) 0.0529(17) 0.096(3) 0.0264(16) 0.0424(18) 0.0080(14) O12B 0.062(3) 0.051(3) 0.049(3) 0.023(2) 0.012(2) 0.005(2) C1 0.0387(10) 0.0476(12) 0.0389(10) -0.0009(9) 0.0048(8) 0.0025(9) C2 0.0464(12) 0.0517(13) 0.0386(11) 0.0083(9) 0.0064(9) 0.0017(10) C3 0.0426(11) 0.0537(13) 0.0334(10) 0.0051(9) 0.0021(8) 0.0022(10) C4 0.0392(10) 0.0469(12) 0.0321(9) 0.0007(8) 0.0011(8) 0.0035(9) C5 0.0364(10) 0.0476(12) 0.0322(9) 0.0039(8) 0.0043(8) 0.0093(9) C6 0.0366(10) 0.0525(12) 0.0281(9) 0.0012(8) 0.0037(7) 0.0080(9) C7 0.0468(11) 0.0447(11) 0.0325(9) 0.0066(8) 0.0020(8) 0.0127(9) C8 0.0474(11) 0.0390(10) 0.0267(8) 0.0078(7) 0.0024(8) 0.0056(9) C9 0.0592(13) 0.0382(11) 0.0297(9) 0.0081(8) 0.0049(9) 0.0070(10) C10 0.0607(13) 0.0372(11) 0.0273(9) 0.0075(8) 0.0020(9) -0.0028(10) C11 0.0476(11) 0.0430(11) 0.0294(9) 0.0083(8) 0.0004(8) -0.0049(9) C12 0.0434(10) 0.0390(10) 0.0275(9) 0.0073(7) 0.0016(7) 0.0012(9) C13 0.0435(10) 0.0345(10) 0.0251(8) 0.0062(7) 0.0020(7) 0.0003(8) C14 0.0369(10) 0.0445(11) 0.0364(10) 0.0089(8) 0.0011(8) 0.0015(9) C15 0.0393(10) 0.0431(11) 0.0306(9) 0.0083(8) 0.0020(8) 0.0054(9) C16 0.0568(13) 0.0459(12) 0.0293(10) 0.0008(8) 0.0007(9) 0.0055(10) C17 0.0754(16) 0.0550(14) 0.0252(10) 0.0055(9) 0.0099(10) 0.0098(12) C18 0.0708(15) 0.0459(12) 0.0295(10) 0.0104(9) 0.0146(10) 0.0055(11) C19 0.0480(11) 0.0412(11) 0.0289(9) 0.0067(8) 0.0090(8) 0.0072(9) C20 0.0388(10) 0.0433(11) 0.0233(8) 0.0072(7) 0.0047(7) 0.0072(8) C21 0.0556(13) 0.0397(11) 0.0329(10) 0.0029(8) 0.0147(9) 0.0036(10) C22 0.0592(13) 0.0363(11) 0.0369(10) -0.0026(8) 0.0163(9) -0.0025(10) C23 0.0800(18) 0.0355(11) 0.0662(16) 0.0095(11) 0.0393(14) 0.0072(12) C24 0.093(2) 0.0374(13) 0.100(2) 0.0168(14) 0.061(2) 0.0095(14) C25 0.0723(18) 0.0408(13) 0.085(2) -0.0003(13) 0.0444(16) -0.0060(12) C26 0.0543(13) 0.0424(12) 0.0501(12) -0.0076(10) 0.0138(10) -0.0065(10) C27 0.0540(13) 0.0419(11) 0.0339(10) -0.0033(8) 0.0093(9) -0.0067(10) C28 0.0485(12) 0.0553(14) 0.0471(12) -0.0043(11) 0.0052(10) -0.0045(11) C29 0.0361(19) 0.107(4) 0.0320(18) 0.005(2) 0.0016(13) 0.009(2) C29B 0.036(7) 0.087(11) 0.028(6) 0.000(6) 0.005(5) 0.022(7) C30 0.0384(15) 0.099(3) 0.0338(16) 0.0060(16) -0.0037(11) -0.0065(16) C30B 0.053(6) 0.072(7) 0.035(5) 0.006(5) -0.004(5) 0.019(6) C31 0.0475(17) 0.073(3) 0.0329(16) 0.0039(16) -0.0033(13) 0.0008(17) C31B 0.049(6) 0.068(7) 0.040(5) 0.005(5) -0.002(4) 0.002(6) C32 0.045(2) 0.105(3) 0.0354(14) -0.0004(17) -0.0004(14) -0.0075(19) C32B 0.045(2) 0.105(3) 0.0354(14) -0.0004(17) -0.0004(14) -0.0075(19) C33 0.089(2) 0.113(3) 0.0412(14) -0.0078(16) -0.0174(14) 0.032(2) C34 0.079(2) 0.132(3) 0.0350(13) 0.0018(16) 0.0033(13) -0.027(2) C35 0.098(3) 0.095(3) 0.0437(15) -0.0026(15) -0.0208(15) 0.018(2) C36 0.082(2) 0.120(3) 0.0374(13) 0.0069(16) 0.0082(13) -0.014(2) C37 0.095(2) 0.082(2) 0.0477(15) 0.0069(14) -0.0201(15) 0.0042(18) C38 0.079(2) 0.094(2) 0.0431(14) 0.0083(14) 0.0103(13) -0.0065(18) C39 0.113(3) 0.0655(19) 0.0513(16) 0.0118(14) -0.0247(17) -0.0009(18) C40 0.093(2) 0.076(2) 0.0448(14) 0.0132(13) 0.0039(14) 0.0025(17) C41 0.0419(10) 0.0438(11) 0.0276(9) 0.0021(8) 0.0014(8) 0.0062(9) C42 0.0458(11) 0.0420(11) 0.0296(9) 0.0057(8) 0.0018(8) 0.0043(9) C43 0.0438(11) 0.0504(12) 0.0308(10) 0.0053(9) 0.0025(8) 0.0014(10) C44 0.0650(14) 0.0467(12) 0.0302(10) 0.0070(9) 0.0023(9) 0.0078(11) C45 0.0513(12) 0.0597(14) 0.0300(10) 0.0095(9) 0.0018(9) -0.0014(11) C46 0.0788(17) 0.0491(13) 0.0326(11) 0.0088(9) 0.0036(11) 0.0089(12) C47 0.0543(13) 0.0610(15) 0.0328(11) 0.0098(10) -0.0005(9) -0.0060(11) C48 0.0831(18) 0.0538(14) 0.0341(11) 0.0108(10) 0.0027(11) 0.0101(13) C49 0.0561(13) 0.0582(14) 0.0334(11) 0.0112(10) -0.0016(9) -0.0064(11) C50 0.0726(17) 0.0602(15) 0.0348(11) 0.0128(10) 0.0052(11) 0.0104(13) C51 0.0538(13) 0.0672(16) 0.0340(11) 0.0137(10) 0.0003(9) 0.0024(12) C52 0.0568(14) 0.089(2) 0.0379(12) 0.0245(12) 0.0054(10) 0.0126(14) C53 0.0447(11) 0.0610(14) 0.0306(10) 0.0131(9) 0.0093(8) 0.0181(10) C54 0.0634(14) 0.0605(14) 0.0319(10) 0.0105(10) 0.0136(10) 0.0223(12) C55 0.0439(11) 0.0573(13) 0.0276(9) 0.0087(9) 0.0081(8) 0.0100(10) C56 0.0678(15) 0.0625(15) 0.0301(10) 0.0087(10) 0.0106(10) 0.0134(13) C57 0.0540(13) 0.0675(15) 0.0286(10) 0.0074(10) 0.0065(9) 0.0171(12) C58 0.0682(16) 0.0663(16) 0.0292(10) 0.0072(10) 0.0075(10) 0.0137(13) C59 0.0720(17) 0.0712(17) 0.0285(10) 0.0051(10) 0.0032(10) 0.0245(14) C60 0.0658(15) 0.0644(15) 0.0308(10) 0.0089(10) 0.0074(10) 0.0122(13) C61 0.091(2) 0.0728(18) 0.0277(10) 0.0040(11) 0.0006(11) 0.0300(16) C62 0.0615(14) 0.0649(15) 0.0292(10) 0.0066(10) 0.0051(9) 0.0116(12) C63 0.118(3) 0.078(2) 0.0292(11) 0.0065(12) 0.0001(13) 0.0380(19) C64 0.082(2) 0.096(2) 0.0303(11) 0.0115(13) 0.0043(12) 0.0140(17) C65 0.061(2) 0.065(3) 0.0399(16) -0.0005(16) 0.004(2) 0.004(2) C65B 0.061(2) 0.065(3) 0.0399(16) -0.0005(16) 0.004(2) 0.004(2) C66 0.129(3) 0.0657(19) 0.0433(14) 0.0002(13) -0.0105(16) 0.0180(19) C67 0.152(4) 0.092(3) 0.0407(15) 0.0024(15) 0.0093(18) 0.043(3) C68 0.094(6) 0.074(4) 0.060(3) -0.016(3) 0.004(4) -0.021(5) C68B 0.056(4) 0.048(4) 0.032(3) 0.007(2) 0.002(3) 0.005(4) C69 0.131(3) 0.076(2) 0.0443(15) -0.0011(14) 0.0060(17) 0.032(2) C70 0.091(6) 0.058(3) 0.064(3) 0.001(2) 0.005(4) -0.013(5) C70B 0.054(4) 0.052(4) 0.034(3) 0.007(2) 0.000(3) 0.000(4) C71 0.138(3) 0.0668(19) 0.0491(16) 0.0028(14) 0.0062(18) 0.034(2) C72 0.177(5) 0.0587(18) 0.0489(16) 0.0056(14) -0.002(2) 0.009(2) C73 0.151(4) 0.0630(19) 0.0534(17) 0.0056(14) 0.004(2) 0.030(2) C74 0.136(3) 0.0659(19) 0.0496(16) 0.0073(14) -0.0002(18) 0.003(2) C75 0.179(5) 0.082(2) 0.0555(18) 0.0094(17) -0.004(2) 0.039(3) C76 0.147(4) 0.106(3) 0.0532(18) 0.0147(19) -0.006(2) -0.025(3) C77 0.0612(15) 0.0762(18) 0.0354(12) 0.0088(12) -0.0027(10) 0.0001(14) C78 0.0771(17) 0.0392(12) 0.0350(11) 0.0078(9) -0.0007(10) -0.0034(12) C79 0.139(3) 0.087(2) 0.0271(12) 0.0067(14) 0.0156(15) 0.026(2) C80 0.054(2) 0.0419(18) 0.047(2) 0.0080(15) 0.0126(18) -0.0021(16) C80B 0.059(4) 0.036(3) 0.047(4) 0.007(3) 0.013(4) 0.002(3) C102 0.088(4) 0.080(4) 0.038(3) -0.004(3) -0.001(3) 0.021(3) C101 0.091(4) 0.052(3) 0.041(3) 0.000(2) -0.016(3) -0.003(3) N100 0.082(4) 0.052(3) 0.041(3) 0.003(2) -0.010(2) -0.010(3) C105 0.084(4) 0.058(4) 0.049(4) 0.022(3) 0.009(3) -0.009(3) C104 0.100(5) 0.083(4) 0.032(3) 0.001(3) 0.010(3) 0.002(4) C103 0.091(4) 0.082(4) 0.024(3) 0.007(2) 0.003(2) 0.026(3) C109 0.38(2) 0.147(12) 0.073(8) 0.017(7) -0.001(11) 0.015(13) C110 0.34(2) 0.189(12) 0.066(6) 0.039(8) 0.020(9) -0.007(13) C111 0.215(12) 0.143(8) 0.060(5) 0.033(5) 0.035(6) 0.027(8) N106 0.162(9) 0.138(9) 0.086(6) 0.053(5) 0.026(5) 0.037(7) C107 0.145(11) 0.129(9) 0.084(6) 0.026(7) 0.012(6) 0.050(7) C108 0.224(13) 0.128(8) 0.068(6) 0.014(6) 0.012(6) 0.076(8) N115 0.186(5) 0.123(4) 0.108(3) 0.029(3) 0.052(3) 0.043(3) C114 0.304(10) 0.141(5) 0.090(3) 0.028(3) 0.043(5) 0.039(5) C113 0.227(8) 0.139(5) 0.112(4) 0.011(4) -0.027(5) 0.055(5) C112 0.183(6) 0.182(6) 0.049(2) 0.015(3) 0.014(3) 0.043(4) C117 0.204(7) 0.157(5) 0.117(4) 0.017(4) 0.062(4) 0.056(5) C116 0.159(5) 0.121(4) 0.128(4) 0.053(3) 0.072(4) 0.046(3) C125 0.069(5) 0.069(4) 0.059(5) -0.011(4) 0.006(3) 0.014(4) C126 0.057(3) 0.081(4) 0.082(4) -0.009(3) 0.000(3) -0.013(3) C127 0.077(3) 0.053(3) 0.110(5) -0.011(3) 0.022(3) -0.014(2) C128 0.079(4) 0.056(3) 0.169(7) 0.027(4) -0.006(4) -0.005(3) C129 0.071(3) 0.057(3) 0.134(6) 0.006(3) -0.019(3) -0.002(2) N124 0.071(3) 0.049(2) 0.073(4) 0.005(2) -0.010(3) -0.0066(19) C120 0.070(7) 0.089(8) 0.096(11) 0.010(7) -0.011(6) -0.006(5) C121 0.100(6) 0.062(5) 0.087(7) 0.007(5) -0.022(5) -0.010(5) C122 0.106(6) 0.058(5) 0.115(8) -0.016(5) -0.011(6) 0.024(5) C123 0.068(5) 0.048(4) 0.125(9) 0.002(4) -0.008(5) 0.007(4) N118 0.066(5) 0.044(4) 0.074(6) 0.009(4) -0.014(5) -0.003(3) C119 0.056(7) 0.057(7) 0.100(13) 0.018(6) 0.013(7) -0.006(6) C132 0.058(3) 0.147(6) 0.106(5) 0.080(4) 0.008(3) -0.014(3) N130 0.062(2) 0.075(2) 0.092(3) 0.036(2) 0.030(2) 0.0085(18) C138 0.044(5) 0.068(6) 0.053(5) 0.016(4) 0.002(4) 0.005(4) C139 0.060(5) 0.048(5) 0.045(5) 0.011(4) -0.015(4) -0.002(4) C140 0.078(8) 0.049(6) 0.059(6) 0.005(5) -0.002(5) 0.026(5) C141 0.071(10) 0.069(8) 0.055(7) 0.022(6) 0.013(5) 0.023(7) N136 0.048(7) 0.051(6) 0.078(6) 0.028(5) 0.019(5) 0.007(5) C135 0.067(3) 0.076(4) 0.166(7) 0.054(4) 0.051(4) 0.015(3) C137 0.044(6) 0.056(7) 0.063(6) 0.011(5) 0.005(4) 0.011(6) C133 0.052(4) 0.118(5) 0.213(9) 0.122(6) 0.008(4) -0.005(3) C131 0.070(3) 0.112(5) 0.091(4) 0.043(4) 0.029(3) 0.007(3) C134 0.068(4) 0.078(4) 0.241(12) 0.079(6) 0.037(6) 0.010(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C6 O1 C29 109.9(2) C6 O1 C29B 119.7(5) C13 O2 C41 113.39(15) C20 O3 C53 113.25(14) C27 O4 C65 117.9(3) C27 O4 C65B 101.5(3) C77 O5 H5 111(8) C77 O6 H6 111(6) C78 O8 H8 111(4) C79 O10 H10 108(2) C80 O12 H12 111(4) C80B O12B H12B 109.5 C2 C1 C6 118.4(2) C2 C1 C28 119.6(2) C6 C1 C28 121.9(2) C1 C2 H2 119.7 C3 C2 C1 120.6(2) C3 C2 H2 119.7 C2 C3 C77 119.5(2) C4 C3 C2 120.0(2) C4 C3 C77 120.5(2) C3 C4 H4 119.5 C3 C4 C5 121.0(2) C5 C4 H4 119.5 C4 C5 C6 118.0(2) C4 C5 C7 119.1(2) C6 C5 C7 122.88(18) O1 C6 C1 118.6(2) O1 C6 C5 119.5(2) C1 C6 C5 121.86(19) C5 C7 H7A 109.5 C5 C7 H7B 109.5 H7A C7 H7B 108.1 C8 C7 C5 110.65(16) C8 C7 H7A 109.5 C8 C7 H7B 109.5 C9 C8 C7 121.89(19) C9 C8 C13 118.4(2) C13 C8 C7 119.68(19) C8 C9 H9 119.8 C8 C9 C10 120.4(2) C10 C9 H9 119.8 C9 C10 C78 119.5(2) C11 C10 C9 120.0(2) C11 C10 C78 120.5(2) C10 C11 H11 119.6 C12 C11 C10 120.9(2) C12 C11 H11 119.6 C11 C12 C13 117.8(2) C11 C12 C14 120.98(19) C13 C12 C14 121.12(19) O2 C13 C8 118.13(18) O2 C13 C12 119.94(18) C12 C13 C8 121.82(19) C12 C14 H14A 109.0 C12 C14 H14B 109.0 C12 C14 C15 112.72(17) H14A C14 H14B 107.8 C15 C14 H14A 109.0 C15 C14 H14B 109.0 C16 C15 C14 120.1(2) C16 C15 C20 118.16(19) C20 C15 C14 121.78(18) C15 C16 H16 119.6 C17 C16 C15 120.8(2) C17 C16 H16 119.6 C16 C17 C18 119.8(2) C16 C17 C79 119.9(3) C18 C17 C79 120.3(2) C17 C18 H18 119.6 C19 C18 C17 120.7(2) C19 C18 H18 119.6 C18 C19 C20 118.2(2) C18 C19 C21 119.92(19) C20 C19 C21 121.84(17) O3 C20 C15 119.20(18) O3 C20 C19 118.62(18) C15 C20 C19 122.16(18) C19 C21 H21A 109.8 C19 C21 H21B 109.8 H21A C21 H21B 108.3 C22 C21 C19 109.33(17) C22 C21 H21A 109.8 C22 C21 H21B 109.8 C23 C22 C21 121.8(2) C27 C22 C21 120.3(2) C27 C22 C23 117.7(2) C22 C23 H23 119.7 C22 C23 C24 120.6(3) C24 C23 H23 119.7 C23 C24 C80 121.9(3) C23 C24 C80B 106.2(4) C25 C24 C23 119.9(2) C25 C24 C80 117.3(3) C25 C24 C80B 128.8(3) C24 C25 H25 119.5 C24 C25 C26 121.1(3) C26 C25 H25 119.5 C25 C26 C27 117.5(3) C25 C26 C28 122.2(2) C27 C26 C28 120.1(2) O4 C27 C22 120.0(2) O4 C27 C26 117.8(2) C22 C27 C26 122.1(2) C1 C28 H28A 109.7 C1 C28 H28B 109.7 C26 C28 C1 110.0(2) C26 C28 H28A 109.7 C26 C28 H28B 109.7 H28A C28 H28B 108.2 O1 C29 H29A 110.0 O1 C29 H29B 110.0 O1 C29 C30 108.5(3) H29A C29 H29B 108.4 C30 C29 H29A 110.0 C30 C29 H29B 110.0 O1 C29B H29C 108.7 O1 C29B H29D 108.7 O1 C29B C30B 114.0(9) H29C C29B H29D 107.6 C30B C29B H29C 108.7 C30B C29B H29D 108.7 C29 C30 H30A 108.3 C29 C30 H30B 108.3 C29 C30 C31 115.9(3) H30A C30 H30B 107.4 C31 C30 H30A 108.3 C31 C30 H30B 108.3 C29B C30B H30C 109.0 C29B C30B H30D 109.0 H30C C30B H30D 107.8 C31B C30B C29B 113.0(12) C31B C30B H30C 109.0 C31B C30B H30D 109.0 C30 C31 H31A 109.4 C30 C31 H31B 109.4 C30 C31 C32 111.3(3) H31A C31 H31B 108.0 C32 C31 H31A 109.4 C32 C31 H31B 109.4 C30B C31B H31C 108.8 C30B C31B H31D 108.8 C30B C31B C32B 113.8(12) H31C C31B H31D 107.7 C32B C31B H31C 108.8 C32B C31B H31D 108.8 C31 C32 H32A 108.6 C31 C32 H32B 108.6 H32A C32 H32B 107.6 C33 C32 C31 114.7(3) C33 C32 H32A 108.6 C33 C32 H32B 108.6 C31B C32B H32C 105.5 C31B C32B H32D 105.5 C31B C32B C33 127.2(12) H32C C32B H32D 106.1 C33 C32B H32C 105.5 C33 C32B H32D 105.5 C32 C33 H33A 108.2 C32 C33 H33B 108.2 C32 C33 H33C 125.2 C32 C33 H33D 83.8 C32 C33 C34 116.5(4) C32B C33 H33A 131.0 C32B C33 H33B 86.9 C32B C33 H33C 109.4 C32B C33 H33D 109.4 H33A C33 H33B 107.3 H33A C33 H33C 83.0 H33B C33 H33D 129.3 H33C C33 H33D 108.0 C34 C33 C32B 111.2(6) C34 C33 H33A 108.2 C34 C33 H33B 108.2 C34 C33 H33C 109.4 C34 C33 H33D 109.4 C33 C34 H34A 108.2 C33 C34 H34B 108.2 C33 C34 C35 116.2(3) H34A C34 H34B 107.4 C35 C34 H34A 108.2 C35 C34 H34B 108.2 C34 C35 H35A 108.2 C34 C35 H35B 108.2 H35A C35 H35B 107.4 C36 C35 C34 116.2(3) C36 C35 H35A 108.2 C36 C35 H35B 108.2 C35 C36 H36A 108.2 C35 C36 H36B 108.2 C35 C36 C37 116.2(3) H36A C36 H36B 107.4 C37 C36 H36A 108.2 C37 C36 H36B 108.2 C36 C37 H37A 108.1 C36 C37 H37B 108.1 H37A C37 H37B 107.3 C38 C37 C36 116.8(3) C38 C37 H37A 108.1 C38 C37 H37B 108.1 C37 C38 H38A 108.0 C37 C38 H38B 108.0 H38A C38 H38B 107.2 C39 C38 C37 117.3(3) C39 C38 H38A 108.0 C39 C38 H38B 108.0 C38 C39 H39A 108.1 C38 C39 H39B 108.1 C38 C39 C40 116.6(3) H39A C39 H39B 107.3 C40 C39 H39A 108.1 C40 C39 H39B 108.2 C39 C40 H40A 109.5 C39 C40 H40B 109.5 C39 C40 H40C 109.5 H40A C40 H40B 109.5 H40A C40 H40C 109.5 H40B C40 H40C 109.5 O2 C41 H41A 108.8 O2 C41 H41B 108.8 O2 C41 C42 113.73(17) H41A C41 H41B 107.7 C42 C41 H41A 108.8 C42 C41 H41B 108.8 C41 C42 H42A 109.6 C41 C42 H42B 109.6 C41 C42 C43 110.27(18) H42A C42 H42B 108.1 C43 C42 H42A 109.6 C43 C42 H42B 109.6 C42 C43 H43A 108.6 C42 C43 H43B 108.6 H43A C43 H43B 107.6 C44 C43 C42 114.59(19) C44 C43 H43A 108.6 C44 C43 H43B 108.6 C43 C44 H44A 109.0 C43 C44 H44B 109.0 H44A C44 H44B 107.8 C45 C44 C43 112.9(2) C45 C44 H44A 109.0 C45 C44 H44B 109.0 C44 C45 H45A 108.4 C44 C45 H45B 108.4 H45A C45 H45B 107.5 C46 C45 C44 115.5(2) C46 C45 H45A 108.4 C46 C45 H45B 108.4 C45 C46 H46A 108.9 C45 C46 H46B 108.9 C45 C46 C47 113.4(2) H46A C46 H46B 107.7 C47 C46 H46A 108.9 C47 C46 H46B 108.9 C46 C47 H47A 108.4 C46 C47 H47B 108.4 H47A C47 H47B 107.5 C48 C47 C46 115.5(2) C48 C47 H47A 108.4 C48 C47 H47B 108.4 C47 C48 H48A 108.9 C47 C48 H48B 108.9 C47 C48 C49 113.4(2) H48A C48 H48B 107.7 C49 C48 H48A 108.9 C49 C48 H48B 108.9 C48 C49 H49A 108.5 C48 C49 H49B 108.5 H49A C49 H49B 107.5 C50 C49 C48 115.0(2) C50 C49 H49A 108.5 C50 C49 H49B 108.5 C49 C50 H50A 108.7 C49 C50 H50B 108.7 C49 C50 C51 114.1(2) H50A C50 H50B 107.6 C51 C50 H50A 108.7 C51 C50 H50B 108.7 C50 C51 H51A 108.9 C50 C51 H51B 108.9 C50 C51 C52 113.4(2) H51A C51 H51B 107.7 C52 C51 H51A 108.9 C52 C51 H51B 108.9 C51 C52 H52A 109.5 C51 C52 H52B 109.5 C51 C52 H52C 109.5 H52A C52 H52B 109.5 H52A C52 H52C 109.5 H52B C52 H52C 109.5 O3 C53 H53A 110.1 O3 C53 H53B 110.1 O3 C53 C54 107.89(18) H53A C53 H53B 108.4 C54 C53 H53A 110.1 C54 C53 H53B 110.1 C53 C54 H54A 108.5 C53 C54 H54B 108.5 C53 C54 C55 115.1(2) H54A C54 H54B 107.5 C55 C54 H54A 108.5 C55 C54 H54B 108.5 C54 C55 H55A 109.0 C54 C55 H55B 109.0 C54 C55 C56 112.8(2) H55A C55 H55B 107.8 C56 C55 H55A 109.0 C56 C55 H55B 109.0 C55 C56 H56A 108.5 C55 C56 H56B 108.5 H56A C56 H56B 107.5 C57 C56 C55 115.2(2) C57 C56 H56A 108.5 C57 C56 H56B 108.5 C56 C57 H57A 108.6 C56 C57 H57B 108.6 C56 C57 C58 114.5(2) H57A C57 H57B 107.6 C58 C57 H57A 108.6 C58 C57 H57B 108.6 C57 C58 H58A 108.5 C57 C58 H58B 108.5 H58A C58 H58B 107.5 C59 C58 C57 115.2(2) C59 C58 H58A 108.5 C59 C58 H58B 108.5 C58 C59 H59A 108.4 C58 C59 H59B 108.4 C58 C59 C60 115.5(2) H59A C59 H59B 107.5 C60 C59 H59A 108.4 C60 C59 H59B 108.4 C59 C60 H60A 108.5 C59 C60 H60B 108.5 H60A C60 H60B 107.5 C61 C60 C59 115.0(2) C61 C60 H60A 108.5 C61 C60 H60B 108.5 C60 C61 H61A 108.2 C60 C61 H61B 108.2 C60 C61 C62 116.2(2) H61A C61 H61B 107.4 C62 C61 H61A 108.2 C62 C61 H61B 108.2 C61 C62 H62A 108.5 C61 C62 H62B 108.5 H62A C62 H62B 107.5 C63 C62 C61 115.1(2) C63 C62 H62A 108.5 C63 C62 H62B 108.5 C62 C63 H63A 108.4 C62 C63 H63B 108.4 C62 C63 C64 115.4(3) H63A C63 H63B 107.5 C64 C63 H63A 108.4 C64 C63 H63B 108.4 C63 C64 H64A 109.5 C63 C64 H64B 109.5 C63 C64 H64C 109.5 H64A C64 H64B 109.5 H64A C64 H64C 109.5 H64B C64 H64C 109.5 O4 C65 H65A 108.9 O4 C65 H65B 108.9 O4 C65 C66 113.4(4) H65A C65 H65B 107.7 C66 C65 H65A 108.9 C66 C65 H65B 108.9 O4 C65B H65C 109.6 O4 C65B H65D 109.6 H65C C65B H65D 108.1 C66 C65B O4 110.4(5) C66 C65B H65C 109.6 C66 C65B H65D 109.6 C65 C66 H66A 105.8 C65 C66 H66B 105.8 C65 C66 H66C 126.1 C65 C66 H66D 73.0 C65 C66 C67 125.9(4) C65B C66 H66A 73.9 C65B C66 H66B 128.7 C65B C66 H66C 106.4 C65B C66 H66D 106.4 C65B C66 C67 123.9(4) H66A C66 H66B 106.2 H66A C66 H66D 139.8 H66B C66 H66C 66.9 H66C C66 H66D 106.4 C67 C66 H66A 105.8 C67 C66 H66B 105.8 C67 C66 H66C 106.4 C67 C66 H66D 106.4 C66 C67 H67C 106.4 C66 C67 H67D 106.4 C66 C67 H67A 105.0 C66 C67 H67B 105.0 C66 C67 C68B 123.6(4) H67C C67 H67D 106.5 H67C C67 H67A 133.6 H67D C67 H67B 75.8 H67A C67 H67B 105.8 C68 C67 C66 129.2(5) C68 C67 H67C 79.9 C68 C67 H67D 120.2 C68 C67 H67A 105.0 C68 C67 H67B 105.0 C68B C67 H67C 106.4 C68B C67 H67D 106.4 C68B C67 H67A 82.8 C68B C67 H67B 126.8 C67 C68 H68A 105.1 C67 C68 H68B 105.1 C67 C68 C69 128.6(6) H68A C68 H68B 105.9 C69 C68 H68A 105.1 C69 C68 H68B 105.1 C67 C68B H68C 107.1 C67 C68B H68D 107.1 C67 C68B C69 121.1(6) H68C C68B H68D 106.8 C69 C68B H68C 107.1 C69 C68B H68D 107.1 C68 C69 H69C 80.3 C68 C69 H69D 116.2 C68 C69 H69A 105.8 C68 C69 H69B 105.8 C68 C69 C70 126.2(6) C68 C69 C70B 132.0(6) C68B C69 H69C 107.0 C68B C69 H69D 107.0 C68B C69 H69A 120.1 C68B C69 H69B 79.9 C68B C69 C70B 121.4(5) H69C C69 H69D 106.7 H69C C69 H69A 58.0 H69C C69 H69B 164.2 H69D C69 H69A 48.8 H69D C69 H69B 57.4 H69A C69 H69B 106.2 C70 C69 C68B 130.4(5) C70 C69 H69C 81.0 C70 C69 H69D 117.5 C70 C69 H69A 105.8 C70 C69 H69B 105.8 C70B C69 H69C 107.0 C70B C69 H69D 107.0 C70B C69 H69A 118.3 C70B C69 H69B 80.1 C69 C70 H70A 106.0 C69 C70 H70B 106.0 C69 C70 C71 125.5(6) H70A C70 H70B 106.3 C71 C70 H70A 106.0 C71 C70 H70B 106.0 C69 C70B H70C 106.7 C69 C70B H70D 106.7 H70C C70B H70D 106.6 C71 C70B C69 122.4(6) C71 C70B H70C 106.7 C71 C70B H70D 106.7 C70 C71 H71C 122.2 C70 C71 H71D 80.8 C70 C71 H71A 105.1 C70 C71 H71B 105.1 C70B C71 H71C 105.2 C70B C71 H71D 105.2 C70B C71 H71A 81.0 C70B C71 H71B 122.6 H71C C71 H71D 105.9 H71C C71 H71B 74.5 H71D C71 H71A 134.4 H71A C71 H71B 105.9 C72 C71 C70 128.9(4) C72 C71 C70B 128.5(4) C72 C71 H71C 105.2 C72 C71 H71D 105.2 C72 C71 H71A 105.1 C72 C71 H71B 105.1 C71 C72 H72A 105.1 C71 C72 H72B 105.1 H72A C72 H72B 105.9 C73 C72 C71 128.8(3) C73 C72 H72A 105.1 C73 C72 H72B 105.1 C72 C73 H73A 105.3 C72 C73 H73B 105.3 C72 C73 C74 127.9(3) H73A C73 H73B 106.0 C74 C73 H73A 105.3 C74 C73 H73B 105.3 C73 C74 H74A 105.6 C73 C74 H74B 105.6 C73 C74 C75 127.0(3) H74A C74 H74B 106.1 C75 C74 H74A 105.6 C75 C74 H74B 105.6 C74 C75 H75A 106.0 C74 C75 H75B 106.0 C74 C75 C76 125.1(4) H75A C75 H75B 106.3 C76 C75 H75A 106.0 C76 C75 H75B 106.0 C75 C76 H76A 109.5 C75 C76 H76B 109.5 C75 C76 H76C 109.5 H76A C76 H76B 109.5 H76A C76 H76C 109.5 H76B C76 H76C 109.5 O5 C77 O6 123.0(2) O5 C77 C3 119.7(3) O6 C77 C3 117.3(2) O7 C78 O8 123.1(2) O7 C78 C10 123.1(3) O8 C78 C10 113.7(2) O9 C79 O10 122.7(3) O9 C79 C17 119.9(3) O10 C79 C17 117.4(3) O11 C80 O12 123.8(3) O11 C80 C24 120.2(3) O12 C80 C24 115.9(3) O11B C80B O12B 120.6(6) O11B C80B C24 128.2(6) O12B C80B C24 110.1(5) C101 C102 H102 120.0 C101 C102 C103 120.0 C103 C102 H102 120.0 C102 C101 H101 120.0 C102 C101 N100 120.0 N100 C101 H101 120.0 C101 N100 C105 120.0 N100 C105 H105 120.0 C104 C105 N100 120.0 C104 C105 H105 120.0 C105 C104 H104 120.0 C105 C104 C103 120.0 C103 C104 H104 120.0 C102 C103 H103 120.0 C104 C103 C102 120.0 C104 C103 H103 120.0 C110 C109 H109 114.2 C108 C109 H109 114.2 C108 C109 C110 131.7(16) C109 C110 H110 125.1 C111 C110 C109 109.8(14) C111 C110 H110 125.1 C110 C111 H111 119.4 N106 C111 C110 121.1(13) N106 C111 H111 119.4 C107 N106 C111 125.2(13) N106 C107 H107 118.7 N106 C107 C108 122.6(14) C108 C107 H107 118.7 C109 C108 C107 109.6(14) C109 C108 H108 125.2 C107 C108 H108 125.2 C114 N115 C116 129.7(6) N115 C114 H114 121.9 N115 C114 C113 116.2(8) C113 C114 H114 121.9 C114 C113 H113 117.6 C114 C113 C112 124.8(7) C112 C113 H113 117.6 C113 C112 H112 120.9 C113 C112 C117 118.2(6) C117 C112 H112 120.9 C112 C117 H117 121.5 C112 C117 C116 116.9(7) C116 C117 H117 121.5 N115 C116 C117 114.0(5) N115 C116 H116 123.0 C117 C116 H116 123.0 C126 C125 H125 117.9 N124 C125 H125 117.9 N124 C125 C126 124.3(7) C125 C126 H126 120.7 C127 C126 C125 118.5(7) C127 C126 H126 120.7 C126 C127 H127 121.1 C126 C127 C128 117.7(6) C128 C127 H127 121.1 C127 C128 H128 120.8 C129 C128 C127 118.4(6) C129 C128 H128 120.8 C128 C129 H129 117.9 N124 C129 C128 124.2(6) N124 C129 H129 117.9 C125 N124 C129 116.8(6) C121 C120 H120 120.0 C121 C120 C119 120.0 C119 C120 H120 120.0 C120 C121 H121 120.0 C120 C121 C122 120.0 C122 C121 H121 120.0 C121 C122 H122 120.0 C121 C122 C123 120.0 C123 C122 H122 120.0 C122 C123 H123 120.0 N118 C123 C122 120.0 N118 C123 H123 120.0 C123 N118 C119 120.0 C120 C119 H119 120.0 N118 C119 C120 120.0 N118 C119 H119 120.0 C133 C132 H132 120.8 C133 C132 C131 118.3(6) C131 C132 H132 120.8 C131 N130 C135 118.6(5) C139 C138 H138 120.8 C139 C138 C137 118.4(11) C137 C138 H138 120.8 C138 C139 H139 120.4 C140 C139 C138 119.1(9) C140 C139 H139 120.4 C139 C140 H140 120.0 C139 C140 C141 120.1(10) C141 C140 H140 120.0 C140 C141 H141 119.0 N136 C141 C140 122.0(11) N136 C141 H141 119.0 C137 N136 C141 117.0(12) N130 C135 H135 118.5 N130 C135 C134 123.1(7) C134 C135 H135 118.5 C138 C137 H137 118.3 N136 C137 C138 123.3(11) N136 C137 H137 118.3 C132 C133 H133 120.1 C134 C133 C132 119.7(7) C134 C133 H133 120.1 C132 C131 H131 118.8 N130 C131 C132 122.3(7) N130 C131 H131 118.8 C135 C134 H134 121.1 C133 C134 C135 117.7(8) C133 C134 H134 121.1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C6 1.389(2) O1 C29 1.435(4) O1 C29B 1.474(12) O2 C13 1.373(2) O2 C41 1.436(2) O3 C20 1.388(2) O3 C53 1.433(2) O4 C27 1.378(3) O4 C65 1.420(5) O4 C65B 1.529(6) O5 C77 1.240(4) O5 H5 0.82(2) O6 H6 0.83(2) O6 C77 1.272(4) O7 C78 1.220(3) O8 C78 1.318(4) O8 H8 0.83(2) O9 C79 1.239(5) O10 H10 0.852(18) O10 C79 1.269(5) O11 C80 1.208(5) O11B C80B 1.235(9) O12 H12 0.83(2) O12 C80 1.318(5) O12B H12B 0.8400 O12B C80B 1.334(8) C1 C2 1.392(3) C1 C6 1.395(3) C1 C28 1.528(3) C2 H2 0.9500 C2 C3 1.387(3) C3 C4 1.385(3) C3 C77 1.494(3) C4 H4 0.9500 C4 C5 1.393(3) C5 C6 1.398(3) C5 C7 1.517(3) C7 H7A 0.9900 C7 H7B 0.9900 C7 C8 1.516(3) C8 C9 1.387(3) C8 C13 1.401(3) C9 H9 0.9500 C9 C10 1.396(3) C10 C11 1.391(3) C10 C78 1.487(3) C11 H11 0.9500 C11 C12 1.390(3) C12 C13 1.400(3) C12 C14 1.515(3) C14 H14A 0.9900 C14 H14B 0.9900 C14 C15 1.517(3) C15 C16 1.390(3) C15 C20 1.393(3) C16 H16 0.9500 C16 C17 1.389(3) C17 C18 1.392(4) C17 C79 1.491(3) C18 H18 0.9500 C18 C19 1.390(3) C19 C20 1.395(3) C19 C21 1.520(3) C21 H21A 0.9900 C21 H21B 0.9900 C21 C22 1.511(3) C22 C23 1.387(3) C22 C27 1.386(4) C23 H23 0.9500 C23 C24 1.395(4) C24 C25 1.378(5) C24 C80 1.473(4) C24 C80B 1.688(7) C25 H25 0.9500 C25 C26 1.380(4) C26 C27 1.408(3) C26 C28 1.505(4) C28 H28A 0.9900 C28 H28B 0.9900 C29 H29A 0.9900 C29 H29B 0.9900 C29 C30 1.512(5) C29B H29C 0.9900 C29B H29D 0.9900 C29B C30B 1.524(12) C30 H30A 0.9900 C30 H30B 0.9900 C30 C31 1.519(5) C30B H30C 0.9900 C30B H30D 0.9900 C30B C31B 1.492(13) C31 H31A 0.9900 C31 H31B 0.9900 C31 C32 1.525(5) C31B H31C 0.9900 C31B H31D 0.9900 C31B C32B 1.564(17) C32 H32A 0.9900 C32 H32B 0.9900 C32 C33 1.473(5) C32B H32C 0.9900 C32B H32D 0.9900 C32B C33 1.694(14) C33 H33A 0.9900 C33 H33B 0.9900 C33 H33C 0.9900 C33 H33D 0.9900 C33 C34 1.500(4) C34 H34A 0.9900 C34 H34B 0.9900 C34 C35 1.502(5) C35 H35A 0.9900 C35 H35B 0.9900 C35 C36 1.495(4) C36 H36A 0.9900 C36 H36B 0.9900 C36 C37 1.500(5) C37 H37A 0.9900 C37 H37B 0.9900 C37 C38 1.491(4) C38 H38A 0.9900 C38 H38B 0.9900 C38 C39 1.489(4) C39 H39A 0.9900 C39 H39B 0.9900 C39 C40 1.491(4) C40 H40A 0.9800 C40 H40B 0.9800 C40 H40C 0.9800 C41 H41A 0.9900 C41 H41B 0.9900 C41 C42 1.514(3) C42 H42A 0.9900 C42 H42B 0.9900 C42 C43 1.522(3) C43 H43A 0.9900 C43 H43B 0.9900 C43 C44 1.518(3) C44 H44A 0.9900 C44 H44B 0.9900 C44 C45 1.518(3) C45 H45A 0.9900 C45 H45B 0.9900 C45 C46 1.509(3) C46 H46A 0.9900 C46 H46B 0.9900 C46 C47 1.517(3) C47 H47A 0.9900 C47 H47B 0.9900 C47 C48 1.514(3) C48 H48A 0.9900 C48 H48B 0.9900 C48 C49 1.517(3) C49 H49A 0.9900 C49 H49B 0.9900 C49 C50 1.511(3) C50 H50A 0.9900 C50 H50B 0.9900 C50 C51 1.517(3) C51 H51A 0.9900 C51 H51B 0.9900 C51 C52 1.517(3) C52 H52A 0.9800 C52 H52B 0.9800 C52 H52C 0.9800 C53 H53A 0.9900 C53 H53B 0.9900 C53 C54 1.510(3) C54 H54A 0.9900 C54 H54B 0.9900 C54 C55 1.518(3) C55 H55A 0.9900 C55 H55B 0.9900 C55 C56 1.519(3) C56 H56A 0.9900 C56 H56B 0.9900 C56 C57 1.508(3) C57 H57A 0.9900 C57 H57B 0.9900 C57 C58 1.516(3) C58 H58A 0.9900 C58 H58B 0.9900 C58 C59 1.503(3) C59 H59A 0.9900 C59 H59B 0.9900 C59 C60 1.515(3) C60 H60A 0.9900 C60 H60B 0.9900 C60 C61 1.499(3) C61 H61A 0.9900 C61 H61B 0.9900 C61 C62 1.508(3) C62 H62A 0.9900 C62 H62B 0.9900 C62 C63 1.497(4) C63 H63A 0.9900 C63 H63B 0.9900 C63 C64 1.509(4) C64 H64A 0.9800 C64 H64B 0.9800 C64 H64C 0.9800 C65 H65A 0.9900 C65 H65B 0.9900 C65 C66 1.439(6) C65B H65C 0.9900 C65B H65D 0.9900 C65B C66 1.380(7) C66 H66A 0.9900 C66 H66B 0.9900 C66 H66C 0.9900 C66 H66D 0.9900 C66 C67 1.440(4) C67 H67C 0.9900 C67 H67D 0.9900 C67 H67A 0.9900 C67 H67B 0.9900 C67 C68 1.387(8) C67 C68B 1.448(7) C68 H68A 0.9900 C68 H68B 0.9900 C68 C69 1.420(7) C68B H68C 0.9900 C68B H68D 0.9900 C68B C69 1.457(7) C69 H69C 0.9900 C69 H69D 0.9900 C69 H69A 0.9900 C69 H69B 0.9900 C69 C70 1.429(7) C69 C70B 1.461(7) C70 H70A 0.9900 C70 H70B 0.9900 C70 C71 1.430(7) C70B H70C 0.9900 C70B H70D 0.9900 C70B C71 1.438(7) C71 H71C 0.9900 C71 H71D 0.9900 C71 H71A 0.9900 C71 H71B 0.9900 C71 C72 1.419(4) C72 H72A 0.9900 C72 H72B 0.9900 C72 C73 1.412(4) C73 H73A 0.9900 C73 H73B 0.9900 C73 C74 1.430(4) C74 H74A 0.9900 C74 H74B 0.9900 C74 C75 1.432(5) C75 H75A 0.9900 C75 H75B 0.9900 C75 C76 1.436(5) C76 H76A 0.9800 C76 H76B 0.9800 C76 H76C 0.9800 C102 H102 0.9500 C102 C101 1.3900 C102 C103 1.3900 C101 H101 0.9500 C101 N100 1.3900 N100 C105 1.3900 C105 H105 0.9500 C105 C104 1.3900 C104 H104 0.9500 C104 C103 1.3900 C103 H103 0.9500 C109 H109 0.9500 C109 C110 1.442(14) C109 C108 1.406(13) C110 H110 0.9500 C110 C111 1.409(12) C111 H111 0.9500 C111 N106 1.364(11) N106 C107 1.314(14) C107 H107 0.9500 C107 C108 1.420(13) C108 H108 0.9500 N115 C114 1.277(7) N115 C116 1.318(7) C114 H114 0.9500 C114 C113 1.333(8) C113 H113 0.9500 C113 C112 1.371(8) C112 H112 0.9500 C112 C117 1.373(8) C117 H117 0.9500 C117 C116 1.522(8) C116 H116 0.9500 C125 H125 0.9500 C125 C126 1.364(8) C125 N124 1.288(7) C126 H126 0.9500 C126 C127 1.346(10) C127 H127 0.9500 C127 C128 1.367(8) C128 H128 0.9500 C128 C129 1.356(7) C129 H129 0.9500 C129 N124 1.290(8) C120 H120 0.9500 C120 C121 1.3900 C120 C119 1.3900 C121 H121 0.9500 C121 C122 1.3900 C122 H122 0.9500 C122 C123 1.3900 C123 H123 0.9500 C123 N118 1.3900 N118 C119 1.3900 C119 H119 0.9500 C132 H132 0.9500 C132 C133 1.379(10) C132 C131 1.383(8) N130 C135 1.333(7) N130 C131 1.316(6) C138 H138 0.9500 C138 C139 1.374(11) C138 C137 1.377(12) C139 H139 0.9500 C139 C140 1.351(13) C140 H140 0.9500 C140 C141 1.372(13) C141 H141 0.9500 C141 N136 1.352(14) N136 C137 1.336(15) C135 H135 0.9500 C135 C134 1.377(8) C137 H137 0.9500 C133 H133 0.9500 C133 C134 1.370(10) C131 H131 0.9500 C134 H134 0.9500 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O6 H6 N100 0.83(2) 1.79(3) 2.62(3) 170(9) 1_554 O6 H6 N106 0.83(2) 2.33(5) 3.067(11) 147(7) 1_554 O10 H10 N115 0.852(18) 1.960(19) 2.812(6) 178(5) 1_454 O12 H12 N130 0.83(2) 1.80(2) 2.626(5) 175(6) 1_565 O8 H8 N124 0.83(2) 1.77(3) 2.573(6) 162(6) 2_556 O8 H8 N118 0.83(2) 1.84(11) 2.67(11) 178(7) 2_556 O5 H5 N106 0.82(2) 1.93(4) 2.734(12) 166(12) 1_554 #BEGIN Loops that were not found in dictionaries: 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 1 0.500 -0.376 0.000 375.3 90.6 #END Loops that were not found in dictionaries